DrugBank Version 5.0. The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. The database contains 8257 drug entries including 2020 FDA-approved small molecule drugs, 232 FDA-approved biotech (protein/peptide) drugs, 94 nutraceuticals and over 6000 experimental drugs. This DataWarrior file is a subset of drugbank 5.0.5 downloaded from https://www.drugbank.ca.
DrugBank is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes (including internal use) requires a license. We ask that users who download significant portions of the database cite the DrugBank paper in any resulting publications. Citing DrugBank: Wishart DS, Knox C, Guo AC, Shrivastava S, Hassanali M, Stothard P, Chang Z, Woolsey J. DrugBank: a comprehensive resource for in silico drug discovery and exploration. Nucleic Acids Res. 2006 Jan 1;34(Database issue):D668-72. 16381955
idcoordinates2D FragFp Drugbank-ID CAS Number Name Synonyms Drug Type UNII Average Mass Synthesis Reference MSDS State Description Affected Organism Dosage Form Dosage Route Dosage Indication Mechanism Of Action Target Action Target Name Target-ID Target Organism Target Reference Target Pubmed-ID Target Polypeptide ID Target Polypeptide Name Target Polypeptide Locus Target Polypeptide Organism Target Polypeptide GO-Classifier Description Target Polypeptide General Function Target Polypeptide Specific Function Protein Binding Toxicity Half-Life Absorption Metabolism Clearance Volume Of Distribution Route Of Elimination Pharmacodynamics Drug Interactions Description Drug Interactions Drugbank-IDs Drug Interactions Drug Names Food Interactions Exp. Property Exp. Property Value Exp. Property Source ATC Code ATC-Levels ATC-Level Codes Category Category Mesh-ID External Identifiers External Identifier Resource External Link Resource External Link URL FDA Label Citations Pubmed-IDs Group International Brand Company International Brand Name Classification Kingdom Classification Superclass Classification Class Classification Subclass Classification Description Classification Direct Parent Classification Alternative Parent Classification Substituent Patents Number Patents Country Patents Approved Patents Expires Patents Pediatric Extension Pathways Category Pathways Drugs Drugbank-ID Pathways Drugs Name Pathways Enzymes Uniprot-ID Pathways Name Pathways SMPDB-ID PDB-Entry Manufacturer Manufacturer Generic Mixture Ingredients Mixture Name Packagers Name Packagers Link Products Name Products Generic Products Labeller Products Over The Counter Products Route Products Dosage-Form Products Source Products Strength Products NDC-Product Code Products FDA Application No Products Approved Products DPD-ID Products Country Products Started Marketing Products Ended Marketing Prices Unit Prices Cost Prices Currency Prices Description Structure Molecule Name SMILES INCHI_IDENTIFIER INCHI_KEY FORMULA JCHEM_PKA JCHEM_PKA_STRONGEST_ACIDIC JCHEM_PKA_STRONGEST_BASIC JCHEM_POLAR_SURFACE_AREA JCHEM_REFRACTIVITY !BmpJw__x@mpK~_x@mwvH[_}mrw@oyg~w[_}g~H[_}g~w_Xa}g~_xc} :UvzvztzSxYvwvQ1Y1mjds4w47A_Z0NhDg240VY82O20FRkV9J82B2Z8DJ224a4!21k0142H4N81F0V% DB01532 101860-00-8 α-Methylacetylfentanyl Acetyl-alpha-methylfentanylalphamethylacetylfentanyl small molecule 0O1GKW2BQO 336.4705 solid α-Methylacetylfentanyl (or alphamethylacetylfentanyl) is an opioid analgesic that is an analog of fentanyl. It is a Schedule I controlled substance in the United States, with a DEA ACSCN of 9815. It was sold briefly on the black market in the early 1980s, before the introduction of the Federal Analog Act which for the first time attempted to control entire families of drugs based on their structural similarity rather than scheduling each drug individually as they appeared. α-Methylacetylfentanyl is made with the same synthetic route as α-methylfentanyl, but by substituting the relatively common acetic anhydride for the more difficult to obtain chemical propionic anhydride in the synthesis. 623074650704156102 PubChem CompoundPubChem SubstanceChemSpider illicit Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Amphetamines and derivatives AcetamidesAcetanilidesAminopiperidinesAralkylaminesAzacyclic compoundsCarbonyl compoundsHydrocarbon derivativesPhenylpropanesTertiary carboxylic acid amidesTrialkylamines 4-aminopiperidineAcetamideAcetanilideAmineAmphetamine or derivativesAnilideAralkylamineAromatic heteromonocyclic compoundAzacycleCarbonyl groupCarboxamide groupCarboxylic acid derivativeHydrocarbon derivativeOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPhenylpropanePiperidineTertiary aliphatic amineTertiary amineTertiary carboxylic acid amide fi{Q@@D^AdTTtTRRVJbtRVgV}t[UAPTUT@AD@t@@ 1532 CC(CC1=CC=CC=C1)N1CCC(CC1)N(C(C)=O)C1=CC=CC=C1 InChI=1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3 OKTLVZBUKMRPLL-UHFFFAOYSA-N C22H28N2O 9.00503063384305 23.550000000000004 103.27440000000004 !BmpJw__x@mpK~_xc|`Bw_Xc}mvwK\Bg~_{_}mw~_xc}mw~_{]}bGw~_ybOt :UvzvzxzSxfvwvvCY9mjds5wB7A_Z0OhDg242VY82O20FTkV9J82B2Z8DJ224aZ!31k0142H4N81F0V% DB01557 79704-88-4 α-Methylfentanyl alpha-methylfentanyl small molecule 8FU589W85C 350.4971 solid α-Methylfentanyl (or alpha-Methylfentanyl) is an opioid analgesic that is an analog of fentanyl. Designer DrugsHeterocyclic CompoundsHeterocyclic Compounds, 1-RingPiperidinesStreet Drugs D015198D006571D006573D010880D013287 622814650715356081Alpha-methylfentanyl PubChem CompoundPubChem SubstanceChemSpiderWikipedia illicit Organic compounds Organoheterocyclic compounds Piperidines Fentanyls This compound belongs to the class of organic compounds known as fentanyls. These are compounds containing the fentanyl moiety or a derivative, which is based on a N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide skeleton. Fentanyls AminopiperidinesAmphetamines and derivativesAnilidesAralkylaminesAzacyclic compoundsCarbonyl compoundsHydrocarbon derivativesPhenylpropanesTertiary carboxylic acid amidesTrialkylamines 4-aminopiperidineAmineAmphetamine or derivativesAnilideAralkylamineAromatic heteromonocyclic compoundAzacycleBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid derivativeFentanylHydrocarbon derivativeMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compoundPhenylpropaneTertiary aliphatic amineTertiary amineTertiary carboxylic acid amide fegQ@@DAAdTTRbfRRqTVbRMypQsZjB`hjh@BHQh@@ 1557 CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3 NGTVDHYUFBKWID-UHFFFAOYSA-N C23H30N2O 9.004906222646257 23.550000000000004 107.90130000000003 !BYrqeGv]S`Ak\B`Bw_X`BmpK~@Ox@mpK~@K\Bb@K~@K]}bGw~@K\BmpJH@k]} :UvzvzxrSxjvwvvCj9mEdsCyDMAhZ0Oj@w25@VfN2O6ZFTmVWk8@82Z8iJ265aZ0131l8G42F0F81F0V$V DB01470 103963-66-2 α-methylthiofentanyl alpha-methylthiofentanyl small molecule NF684LIF79 356.525 solid α-methylthiofentanyl (or alpha-methylthiofentanyl) is an opioid analgesic that is an analog of fentanyl. 623094650857556104 PubChem CompoundPubChem SubstanceChemSpider illicit Organic compounds Benzenoids Benzene and substituted derivatives Anilides This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides AminopiperidinesAralkylaminesAzacyclic compoundsCarbonyl compoundsHeteroaromatic compoundsHydrocarbon derivativesTertiary carboxylic acid amidesThiophenesTrialkylamines 4-aminopiperidineAmineAnilideAralkylamineAromatic heteromonocyclic compoundAzacycleCarbonyl groupCarboxamide groupCarboxylic acid derivativeHeteroaromatic compoundHydrocarbon derivativeOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPiperidineTertiary aliphatic amineTertiary amineTertiary carboxylic acid amideThiophene fi{QB@NNr@HRf_fuvYewECVZNfZjjjA`bbCB@@ 1470 CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CS1)C1=CC=CC=C1 InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3 YPOXDUYRRSUFFG-UHFFFAOYSA-N C21H28N2OS 8.983668666132255 23.550000000000004 104.90160000000003 !BA~rect_cnAoa_BzLK~@N^RzIK~`Oz@zLK~xN_BzLK~xG_]n@HwQ_By|Khpk_] [rS:vyvvEjCmUCtCwDrUhZoSjfw25@Wf8DOTZm6Valm8@82_8iJHL5ZZFW31l01460FFF1k0X0201V DB09170 1474-34-6 β-Hydroxythiofentanyl beta-Hydroxythiofentanyl small molecule MG6JW60TUG 358.5 solid β-Hydroxythiofentanyl is an opioid analgesic that is an analogue of fentanyl. 117072582310265079 PubChem CompoundPubChem Substance illicit fi{Pb@ANYd@QdbbtJbRrbbbVVJFlt]LuUUTCAEDBD@@ CCC(=O)N(C1CCN(CC(O)C2=CC=CS2)CC1)C1=CC=CC=C1 InChI=1S/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3 GLAAETOTOUGGSB-UHFFFAOYSA-N C20H26N2O2S 13.6894975497454 8.160812300488477 43.78 101.57990000000001 !Bmrw_x@ms~_xc|`BwXa}mwvwK_|g~_{_}mww~_xa}g~H@k_}bOw~_ybOt :Uvzv;SxfvyvvCYOmz9t5wB7f_Z0ShEg242VY82O20k6VVGJ82B2Z8DJ2H4ZZ0V31k034204F09FVV% DB09171 79146-56-8 β-Methylfentanyl beta-MethylfentanylBetamethylfentanyl small molecule 9658A8O6GK 350.506 solid β-Methylfentanyl is an opioid analgesic that is an analogue of fentanyl. 6425761310265080 PubChem CompoundPubChem Substance illicit fegQ@@DAAdTTRbfRRqRbfRMypQsZjB`hjh@BHIH@@ CCC(=O)N(C1CCN(CC(C)C2=CC=CC=C2)CC1)C1=CC=CC=C1 InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)18-19(2)20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3 UXIGUKSHASXDNI-UHFFFAOYSA-N C23H30N2O 9.072595311091144 23.550000000000004 107.95410000000004 !Bg~H[_}g~wK_}mw~_{_|mw~_v]SFELZGq|ZYQ}`F` xFup65058!F0G#N0W080m!F&HF010V010V841VV02!8!F0F18W0F0c1022404B#F2040WL0f0 DB08668 3-(5-amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid small molecule 244.2095 solid 3-(5-amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid is a solid. This compound belongs to the aminobenzoic acid derivatives. These are benzoic acids (or derivatives thereof) containing an amine group attached to the benzene moiety. 3-(5-amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid targets the protein methionine aminopeptidase. Methionine aminopeptidase BE0002012 Escherichia coli (strain K12) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P0AE18 Methionine aminopeptidase Escherichia coli (strain K12) cytosolferrous iron bindingmetalloaminopeptidase activityprotein initiator methionine removal Metalloaminopeptidase activity Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, Ser, Thr, or Val). Requires deformylation of the N(alpha)-formylated initiator methionine before it can be hydrolyzed. 1184099099445139U14 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Benzoic acids Azacyclic compoundsAzo compoundsBenzoyl derivativesCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesPropargyl-type 1,3-dipolar organic compounds Aromatic heteromonocyclic compoundAzacycleAzo compoundBenzoic acidBenzoylCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic 1,3-dipolar compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPropargyl-type 1,3-dipolar organic compound fdyX`@AJ]xLPHR[e[vYnR\Eh@afjQABT@ U14 NC1=C(\N=N\C2=CC=CC(=C2)C(O)=O)C(=N)N=N1 InChI=1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11H,12H2,(H,17,18)/b11-8?,14-13+ PIUSHRUXZPMNPD-CNLUSAEGSA-N C10H8N6O2 3.9888937634901 4.94962196272706 136.60999999999999 84.7822 !B@k]}bK_}b@Jw@ha}mw~_x`Bs}Hqox@bGtknxPkwyfSlwO_X`knqi`wygOtbnDJxS_f]~Y [rImming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 171392841701642310592235 P07814 Bifunctional glutamate/proline--tRNA ligase 1q41-q42 Human cytoplasmmembraneaminoacyl-tRNA synthetase multienzyme complexribonucleoprotein complexcytosolGAIT complexGTPase bindingATP bindingproline-tRNA ligase activityglutamate-tRNA ligase activityRNA stem-loop bindingtRNA modificationtRNA processingprotein complex assemblygene expressiontRNA aminoacylation for protein translationnegative regulation of translationcellular response to interferon-gammaprolyl-tRNA aminoacylationglutamyl-tRNA aminoacylation Rna stem-loop binding Catalyzes the attachment of the cognate amino acid to the corresponding tRNA in a two-step reaction: the amino acid is first activated by ATP to form a covalent intermediate with AMP and is then transferred to the acceptor end of the cognate tRNA. Component of the GAIT (gamma interferon-activated inhibitor of translation) complex which mediates interferon-gamma-induced transcript-selective translation inhibition in inflammation processes. Upon interferon-gamma activation and subsequent phosphorylation dissociates from the multisynthetase complex and assembles into the GAIT complex which binds to stem loop-containing GAIT elements in the 3'-UTR of diverse inflammatory mRNAs (such as ceruplasmin) and suppresses their translation. 4693665546509106A5A PubChem CompoundPubChem SubstancePDB experimental Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Purine nucleosides 1,2-diols6-aminopurinesAlpha amino acids and derivativesAminopyrimidines and derivativesAzacyclic compoundsCarbonyl compoundsCarboxylic acid amidesGlycosylaminesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsMonoalkylaminesMonosaccharidesN-substituted imidazolesOrganic sulfuric acids and derivativesOxacyclic compoundsOxolanesPrimary aromatic aminesSecondary alcohols 1,2-diol6-aminopurineAlcoholAlpha-amino acid or derivativesAmineAminopyrimidineAromatic heteropolycyclic compoundAzacycleAzoleCarbonyl groupCarboxamide groupCarboxylic acid derivativeGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeImidazoleImidazopyrimidineImidolactamMonosaccharideN-glycosyl compoundN-substituted imidazoleOrganic sulfuric acid or derivativesOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacycleOxolanePrimary aliphatic aminePrimary aminePrimary aromatic aminePurinePurine ribonucleosidePyrimidineSaccharideSecondary alcohol 1NJ6 fcoyr@BFcWj}pQ`RoI@DYIHTeEMDh\ihdlgA[vZujijjjjA@jJ\TiiNPT@ C[C@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6-,8-,9+,13+/m0/s1 CWWYMWDIYBJVLP-KOMLLWLHSA-N C13H19N7O7S 12.461934293368277 2.7487425816679845 6.761813629456371 217.79999999999998 92.1423 !B@k]}bH`BmvH_[_|b@K~@K_}ShCPsSFs}K@ij[_UHS_fRn{tmB@LWvHpJ[_ieRDShAeXFU`UHQTa@ [rImming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 171392841701642310592235 P07814 Bifunctional glutamate/proline--tRNA ligase 1q41-q42 Human cytoplasmmembraneaminoacyl-tRNA synthetase multienzyme complexribonucleoprotein complexcytosolGAIT complexGTPase bindingATP bindingproline-tRNA ligase activityglutamate-tRNA ligase activityRNA stem-loop bindingtRNA modificationtRNA processingprotein complex assemblygene expressiontRNA aminoacylation for protein translationnegative regulation of translationcellular response to interferon-gammaprolyl-tRNA aminoacylationglutamyl-tRNA aminoacylation Rna stem-loop binding Catalyzes the attachment of the cognate amino acid to the corresponding tRNA in a two-step reaction: the amino acid is first activated by ATP to form a covalent intermediate with AMP and is then transferred to the acceptor end of the cognate tRNA. Component of the GAIT (gamma interferon-activated inhibitor of translation) complex which mediates interferon-gamma-induced transcript-selective translation inhibition in inflammation processes. Upon interferon-gamma activation and subsequent phosphorylation dissociates from the multisynthetase complex and assembles into the GAIT complex which binds to stem loop-containing GAIT elements in the 3'-UTR of diverse inflammatory mRNAs (such as ceruplasmin) and suppresses their translation. 46936411465061052532941P5A PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Purine nucleosides 1,2-diols6-aminopurinesAlpha amino acid amidesAminopyrimidines and derivativesAzacyclic compoundsCarbonyl compoundsCarboxylic acid amidesDialkylaminesGlycosylaminesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsMonosaccharidesN-substituted imidazolesOrganic sulfuric acids and derivativesOxacyclic compoundsOxolanesPrimary aromatic aminesPyrrolidinecarboxamidesSecondary alcohols 1,2-diol6-aminopurineAlcoholAlpha-amino acid amideAlpha-amino acid or derivativesAmineAminopyrimidineAromatic heteropolycyclic compoundAzacycleAzoleCarbonyl groupCarboxamide groupCarboxylic acid derivativeGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeImidazoleImidazopyrimidineImidolactamMonosaccharideN-glycosyl compoundN-substituted imidazoleOrganic sulfuric acid or derivativesOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacycleOxolanePrimary aminePrimary aromatic aminePurinePurine ribonucleosidePyrimidinePyrrolidinePyrrolidine carboxylic acid or derivativesPyrrolidine-2-carboxamideSaccharideSecondary alcoholSecondary aliphatic amineSecondary amine 1NJ5 egh^NH@BCLnickhDLAEOB`@cIIBdhiheDecMDedxEDdMMl\mUMUUUU@`UQQpiIhgDD`@ NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)[C@H](O)[C@H]1O InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8-,10-,11+,15+/m0/s1 LKVJEMXWEODCAY-WTOVGXSXSA-N C15H21N7O7S 12.462296328708565 2.73040295376163 9.396834441332174 203.80999999999997 99.7093 !BYuMSFBqgFBrLULXFfAf\lTv]eXOx@mpJH@k]}`C~@H`B`@ ;j;irImming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. 1713928417016423 P16006 Deoxycytidylate deaminase Enterobacteria phage T4 zinc ion bindingdCMP deaminase activitynucleotide biosynthetic processpyrimidine nucleotide metabolic process Zinc ion binding Supplies the nucleotide substrate for thymidylate synthetase. 4693694146505026DDN PubChem CompoundPubChem SubstancePDB experimental Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine deoxyribonucleotides This compound belongs to the class of organic compounds known as pyrimidine deoxyribonucleotides. These are pyrimidine nucleotides where the purine moiety is linked to a ribose lacking a hydroxyl group at one or more positions. Pyrimidine deoxyribonucleotides AlkanolaminesAzacyclic compoundsEnaminesHydrocarbon derivativesHydropyrimidinesMonoalkyl phosphatesMonosaccharide phosphatesOrganic phosphoric acidsOxacyclic compoundsOxolanesPyrimidonesSecondary alcoholsTertiary aminesUreides 1,2,3,4-tetrahydropyrimidineAlcoholAliphatic heteromonocyclic compoundAlkanolamineAlkyl phosphateAmineAzacycleEnamineHydrocarbon derivativeHydropyrimidineMonoalkyl phosphateMonosaccharideMonosaccharide phosphateOrganic phosphateOrganic phosphoric acid derivativeOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacycleOxolanePhosphoric acid esterPyrimidinePyrimidine deoxyribonucleotidePyrimidoneSecondary alcoholTertiary amineUreaUreide 1VQ2 fbuPJ@CA`cANJ}dGaddfJbTQbbvejJVjjjjYjbLPeIIP@ O[C@@H]1C[C@@H](O[C@H]1COP(O)(O)=O)N1C=C[C@H](O)NC1=O InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8-/m1/s1 ILSIYJVILUIVPM-VGRMVHKJSA-N C9H15N2O8P 6.2585610650906505 1.2327575074404313 -3.240343719470925 148.79 62.8035 !BYrp_Y_x@Tq`XKA|ZYV@_FbpXmww~@ELXmpJw@ox@`@ ;UAUtn1T7mVqzQYcWd2SnkqJ0GvlVFVIRVrB3X4DkNEmSf4IIl1BVBBLVXIFm3G50TV0V4B51G23k2F520Wk DB03216 (1'r,2's)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-Yl)Adenine small molecule 233.2266 solid Adenosylhomocysteinase BE0001684 Human Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. 1713928417016423 P23526 Adenosylhomocysteinase 20cen-q13.1 Human cytosolextracellular exosomeneuron projectioncytoplasmnucleusmelanosomeadenosylhomocysteinase activityadenyl nucleotide bindingNAD bindingone-carbon metabolic processcellular nitrogen compound metabolic processmethylationsmall molecule metabolic processchronic inflammatory response to antigenic stimuluscircadian sleep/wake cyclehomocysteine biosynthetic processresponse to hypoxiaS-adenosylhomocysteine catabolic processS-adenosylmethionine cyclexenobiotic metabolic processsulfur amino acid metabolic processresponse to nutrient Nad binding Adenosylhomocysteine is a competitive inhibitor of S-adenosyl-L-methionine-dependent methyl transferase reactions; therefore adenosylhomocysteinase may play a key role in the control of methylations via regulation of the intracellular concentration of adenosylhomocysteine. 5287610465053451424ADC PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues Cyclopentyl nucleosides This compound belongs to the class of organic compounds known as 1,3-substituted cyclopentyl purine nucleosides. These are nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 3-position with either a purine base. 1,3-substituted cyclopentyl purine nucleosides 1,2-diols1,2-substituted cyclopentyl purine nucleosides6-aminopurinesAminopyrimidines and derivativesAzacyclic compoundsCyclic alcohols and derivativesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsN-substituted imidazolesPrimary aromatic aminesSecondary alcohols 1,2-diol1,2-substituted cyclopentyl purine nucleoside1,3-substituted cyclopentyl purine nucleoside6-aminopurineAlcoholAmineAminopyrimidineAromatic heteropolycyclic compoundAzacycleAzoleCyclic alcoholHeteroaromatic compoundHydrocarbon derivativeImidazoleImidazopyrimidineImidolactamN-substituted imidazoleOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPrimary aminePrimary aromatic aminePurinePyrimidineSecondary alcohol 1A7A fhyh`@NJMxHJYEDhUEDedQfcN}TuTBATXaLQd@@ NC1=NC=NC2=C1N=CN2[C@@H]1C=C[C@H](O)[C@H]1O InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1 RQPALADHFYHEHK-CHKWXVPMSA-N C10H11N5O2 14.734815101447637 13.188752546140861 5.088973661203218 110.08000000000001 61.4408 !B_|au|c~lc~u{nmlb{do{WrO{~rO{WnyJ{dknmnzv{k_{HnyK~up :UfvvQirFrsvLd9@dAVH9A4a@HO@V455IK51D0b4@kN5VP84mu2cc0KJ!cKGFWWW04W@0o0110N%1W! DB04100 (1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I) small molecule 450.446 solid Azurin BE0001337 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. 1713928417016423 P00282 Azurin Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) periplasmic spaceelectron carrier activitytransition metal ion bindingzinc ion bindingcopper ion bindingoxidation-reduction process Zinc ion binding Transfers electrons from cytochrome c551 to cytochrome oxidase. 4985144659246505489REP ChEBIPubChem CompoundPubChem SubstancePDB experimental 1JZI fjcQbDHHUhpMHDyIIEEDddeYhpSdaKGMU@Gx@@@@@@ [O]#C[Re+]1(C#[O])(C#[O])[N]2=CC=CC3=C2C2=C(C=CC=[N]12)C=C3 InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q;;;;+1 XCPVAMYUZCTTHM-UHFFFAOYSA-N C15H8N2O3Re 38.42 131.59910000000005 !B_[^H_[\B@h`BbHc}mpJw@hc}@hbw_ympJw_[_}g~w@k_}bOw~_ymwvH_[\Bg~w_[_}g| :tx8oFq86AoVXC03V3WVAIm!1L2k!46F50422K0kF1tOV80421R!4!VF0801!4V70V040@&3410 DB07404 (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID small molecule 434.3161 solid Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) BE0003350 Escherichia coli (strain K12) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P60472 Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) Escherichia coli (strain K12) cytoplasmcytosolmagnesium ion bindingdi-trans,poly-cis-decaprenylcistransferase activityGram-negative-bacterium-type cell wall biogenesispolyprenol biosynthetic processcell divisionregulation of cell shapecell cyclecell wall organizationpeptidoglycan biosynthetic process Magnesium ion binding Generates ditrans,octacis-undecaprenyl pyrophosphate (UPP) from isopentenyl pyrophosphate (IPP) and farnesyl diphosphate (FPP). UPP is the precursor of glycosyl carrier lipid in the biosynthesis of bacterial cell wall polysaccharide components such as peptidoglycan and lipopolysaccharide. 160864229944387517245076B08 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Terphenyls This compound belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton. M-terphenyls Biphenyls and derivativesBisphosphonatesHydrocarbon derivativesOrganic phosphonic acidsOrganooxygen compounds Aromatic homomonocyclic compoundBiphenylBisphosphonateHydrocarbon derivativeMeta-terphenylOrganooxygen compoundOrganophosphonic acidOrganophosphonic acid derivativeOrganophosphorus compound fkAq@HHppTe@|J^FRRVQRZqISSISSI^cWnsmUST@P@P@@@@@ B08 OC(CC1=CC=CC(=C1)C1=CC(=CC=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27) YXQQNSYZOQHKHD-UHFFFAOYSA-N C20H20O7P2 1.4481822568426637 0.685265587534222 -5.202324709925713 135.29 109.554 !B_{~@Oy@Ox@oy`@@oy`Bw@k]}`Bw@k\Bmww~@K\Bg~w_[_}g~w[\Bg~w[_}g| :tx8oFq86AoVXC0IV3WVAIm!1L2k1046F50422K0kF1tOV80421T!4!VF0801!4V70V040@&3410 DB07409 (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID small molecule 434.3161 solid Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) BE0003350 Escherichia coli (strain K12) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P60472 Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) Escherichia coli (strain K12) cytoplasmcytosolmagnesium ion bindingdi-trans,poly-cis-decaprenylcistransferase activityGram-negative-bacterium-type cell wall biogenesispolyprenol biosynthetic processcell divisionregulation of cell shapecell cyclecell wall organizationpeptidoglycan biosynthetic process Magnesium ion binding Generates ditrans,octacis-undecaprenyl pyrophosphate (UPP) from isopentenyl pyrophosphate (IPP) and farnesyl diphosphate (FPP). UPP is the precursor of glycosyl carrier lipid in the biosynthesis of bacterial cell wall polysaccharide components such as peptidoglycan and lipopolysaccharide. 161225549944388017279473B28 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Terphenyls This compound belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. P-terphenyls Biphenyls and derivativesBisphosphonatesHydrocarbon derivativesOrganic phosphonic acidsOrganooxygen compounds Aromatic homomonocyclic compoundBiphenylBisphosphonateHydrocarbon derivativeOrganooxygen compoundOrganophosphonic acidOrganophosphonic acid derivativeOrganophosphorus compoundPara-terphenyl fkAq@HHppTe@|J^FRRVQRZqISSIYQI^cUnsmUST@P@D@@@@@ B28 OC(CC1=CC=CC(=C1)C1=CC=C(C=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27) MPBUFKZCEBTBSK-UHFFFAOYSA-N C20H20O7P2 1.448182256842637 0.6852655875342704 -5.202310598877843 135.29 109.554 !BSFA`Lq}LLq|sGq}LXCM`Lq}LLq|@oF@s@Kq`LpB|XCL@oF@s@Kq`Lp :xhdwqib7Qrdeh01_bVB2MV40bR2s!22050F02w#GdFV8!20N!4#F0801!4V10V0402&3410 DB07873 (1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID) small molecule S888WM4024 346.294 solid Geranylgeranyl pyrophosphate synthase BE0003570 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O95749 Geranylgeranyl pyrophosphate synthase 1q43 Human cytosolmetal ion bindingfarnesyltranstransferase activitydimethylallyltranstransferase activitygeranyltranstransferase activityisoprenoid metabolic processgeranylgeranyl diphosphate biosynthetic processsmall molecule metabolic processcholesterol biosynthetic processfarnesyl diphosphate biosynthetic processgeranyl diphosphate biosynthetic process Metal ion binding Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins. 4395717994443443597115H23 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organophosphorus compounds Organic phosphonic acids and derivatives Bisphosphonates This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Bisphosphonates Hydrocarbon derivativesOrganic phosphonic acidsOrganooxygen compounds Aliphatic acyclic compoundBisphosphonateHydrocarbon derivativeOrganooxygen compoundOrganophosphonic acid fjeAq@HHppTe@|J^FRRVQRZiIIIMUSUUUT@@ H23 CCCCCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19) KKVZONPEMODBBG-UHFFFAOYSA-N C12H28O7P2 1.454088803674435 0.6912523191803968 -5.1544280129967825 135.29 80.59559999999999 !BspsP\psP\|}ss||LtGOP\wOOspp@PmAs@DKP\pAB :xhdwqib7Qrdeh01_bVB2MV40bR2s!22050F02w#GdFV8!20N!4#F0801!4V10V0402&3410 DB06830 (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID) small molecule 276.1611 solid Geranylgeranyl pyrophosphate synthase BE0003570 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O95749 Geranylgeranyl pyrophosphate synthase 1q43 Human cytosolmetal ion bindingfarnesyltranstransferase activitydimethylallyltranstransferase activitygeranyltranstransferase activityisoprenoid metabolic processgeranylgeranyl diphosphate biosynthetic processsmall molecule metabolic processcholesterol biosynthetic processfarnesyl diphosphate biosynthetic processgeranyl diphosphate biosynthetic process Metal ion binding Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins. 5276520994433014440481028 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organophosphorus compounds Organic phosphonic acids and derivatives Bisphosphonates This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Bisphosphonates Hydrocarbon derivativesOrganic phosphonic acidsOrganooxygen compounds Aliphatic acyclic compoundBisphosphonateHydrocarbon derivativeOrganooxygen compoundOrganophosphonic acid f`~Aq@HHppTe@|J^FRRVQRZiIjjZjh@@ 028 CCCCCCC(O)(P(O)(O)=O)P(O)(O)=O InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14) IJEGNOYPWRBKAE-UHFFFAOYSA-N C7H18O7P2 1.454088803674542 0.6912523191805056 -5.154428012396115 135.29 57.590599999999995 !BIW}V`@eV`AZ@G}Z@BUVeh@@BTDq@@eALP@IPSD@BTDq@ :xhdwqib7Qrdeh01_bVB2MV40bR2s!22050F02w#GdFV8!20N!4#F0801!4V10V0402&3410 DB06931 (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID) small molecule 304.2143 solid Geranylgeranyl pyrophosphate synthase BE0003570 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O95749 Geranylgeranyl pyrophosphate synthase 1q43 Human cytosolmetal ion bindingfarnesyltranstransferase activitydimethylallyltranstransferase activitygeranyltranstransferase activityisoprenoid metabolic processgeranylgeranyl diphosphate biosynthetic processsmall molecule metabolic processcholesterol biosynthetic processfarnesyl diphosphate biosynthetic processgeranyl diphosphate biosynthetic process Metal ion binding Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins. 5276507994434024440469252 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organophosphorus compounds Organic phosphonic acids and derivatives Bisphosphonates This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Bisphosphonates Hydrocarbon derivativesOrganic phosphonic acidsOrganooxygen compounds Aliphatic acyclic compoundBisphosphonateHydrocarbon derivativeOrganooxygen compoundOrganophosphonic acid fdqAq@HHppTe@|J^FRRVQRZiIIjjZjj`@@ 252 CCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O InChI=1S/C9H22O7P2/c1-2-3-4-5-6-7-8-9(10,17(11,12)13)18(14,15)16/h10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16) COHUUYPEYRMWTH-UHFFFAOYSA-N C9H22O7P2 1.454088803674435 0.6912523191803968 -5.154428012996779 135.29000000000002 66.7926 !B@O{|bOrws]B@Sh@qs\~DUJ[@UKnfwxPkwyfH__yg~w_Xa}mpJw_[\Bmwvw@k]}g~w@k_}mwvw@ Glycylpeptide N-tetradecanoyltransferase 1 BE0001502BE0004329 YeastHuman Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 171392841701642310592235 P30418P30419 Glycylpeptide N-tetradecanoyltransferaseGlycylpeptide N-tetradecanoyltransferase 1 17q21.31 YeastHuman cytoplasmdrug bindingglycylpeptide N-tetradecanoyltransferase activityN-terminal peptidyl-glycine N-myristoylationpathogenesiscytoplasmplasma membraneextrinsic component of membraneactin cytoskeletoncell junctioncytosolglycylpeptide N-tetradecanoyltransferase activityphototransduction, visible lightintrinsic apoptotic signaling pathwaypositive regulation of protein insertion into mitochondrial membrane involved in apoptotic signaling pathwayprogrammed cell deathviral processregulation of rhodopsin mediated signaling pathwayrhodopsin mediated signaling pathwayN-terminal peptidyl-glycine N-myristoylationin utero embryonic developmentapoptotic process Glycylpeptide n-tetradecanoyltransferase activityGlycylpeptide n-tetradecanoyltransferase activity Adds a myristoyl group to the N-terminal glycine residue of certain cellular proteins. Substrate specificity requires an N-terminal glycine in the nascent polypeptide substrates. Ser is present at position 5 in almost all known N-myristoyl proteins and Lys is commonly encountered at postion 6. Basic residues are preferred at positions 7 and 8.Adds a myristoyl group to the N-terminal glycine residue of certain cellular and viral proteins. Dietary SupplementsSupplements D019587 44638646505140393760R64 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Benzofurans This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Benzofurans Alkyl aryl ethersAralkylaminesAryl ketonesAzacyclic compoundsBenzenoidsDialkylaminesFuransHeteroaromatic compoundsHydrocarbon derivativesN-substituted imidazolesOxacyclic compoundsPyridines and derivatives Alkyl aryl etherAmineAralkylamineAromatic heteropolycyclic compoundAryl ketoneAzacycleAzoleBenzenoidBenzofuranEtherFuranHeteroaromatic compoundHydrocarbon derivativeImidazoleKetoneN-substituted imidazoleOrganonitrogen compoundOrganooxygen compoundOxacyclePyridineSecondary aliphatic amineSecondary amine 1IYL eghRL@@BJFm`FHlbbbbTReVTvRRTRPdfa`RQusSSUTAEUP@H@@@ R64 CN1C=CN=C1C(=O)C1=C(C)C2=C(O1)C=CC=C2OCCCNCC1=CN=CC=C1 InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3 VZBQJKIOAOUYJL-UHFFFAOYSA-N C23H24N4O3 8.98951163564128 82.18 114.23069999999997 !B_X`Bm{]}b@Jw@oy`Bw_[]}mpJH@oympK~@Ox@mwvH@k\Bg~@F]SFENH@a|ZFa}eGuMgTv\XTv\l :uvTndr8w7oVkA_FNIWVN8m0JNJ2n92VHHo580eI@k86W1V8@NVC@JJlF@81PHG814@eEca0a0JG1021@301V DB02850 (1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4'-Methoxy-2-Methyl-Biphenyl-3-Yl)-Methanone small molecule 444.544 solid 4-hydroxyphenylpyruvate dioxygenase BE0000455 Human Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 171392841701642310592235 P32754 4-hydroxyphenylpyruvate dioxygenase 12q24-qter Human cytosolextracellular exosome4-hydroxyphenylpyruvate dioxygenase activitymetal ion bindingcellular nitrogen compound metabolic processsmall molecule metabolic processL-phenylalanine catabolic processtyrosine catabolic process Metal ion binding Key enzyme in the degradation of tyrosine. 528755646508138869 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and derivatives AcetophenonesAlkyl aryl ethersAnisolesAryl ketonesAzacyclic compoundsBenzoyl derivativesHeteroaromatic compoundsHydrocarbon derivativesMethoxybenzenesOrganonitrogen compoundsOrganosulfur compoundsPyrazolesToluenesVinylogous acidsVinylogous amides AcetophenoneAlkyl aryl etherAnisoleAromatic heteromonocyclic compoundAryl ketoneAzacycleAzoleBenzoylBiphenylEtherHeteroaromatic compoundHydrocarbon derivativeKetoneMethoxybenzeneOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPhenol etherPyrazoleTolueneVinylogous acidVinylogous amide 1SQI eohTJH@IehDDba`@cIICMDhidmhmDhciICOHiejhH@HHZZij``@@ COC1=CC=C(C=C1)C1=C(C)C(=CC=C1S(C)(O)O)C(=O)C1=C(O)N(N=C1)C(C)(C)C InChI=1S/C23H28N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27-29H,1-6H3 GXVKJVRSQXCDKX-UHFFFAOYSA-N C23H28N2O5S 14.208180541881461 5.8974898538730605 1.2412489149081019 104.80999999999999 133.4643 !Bmrw_x@mrwOx@mvwOx@mrw_x@mrw@ox@GvT_FcF@TqaeX@ xvojgyqXbEue9cxVVAz@Cj_1MOoXPw0GFsFOss12g8OZJ4@RNo850k0FF!80F212#8O$F(2010 DB07768 (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE small molecule 48L726977Z 288.4244 solid Aldo-keto reductase family 1 member C1Aldo-keto reductase family 1 member C2 BE0000126BE0000622 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 Q04828P52895 Aldo-keto reductase family 1 member C1Aldo-keto reductase family 1 member C2 10p15-p1410p15-p14 HumanHuman cytosolextracellular exosometrans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity17-alpha,20-alpha-dihydroxypregn-4-en-3-one dehydrogenase activityalditolbile acid bindingaldo-keto reductase (NADP) activityoxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptorcarboxylic acid bindingandrosterone dehydrogenase (B-specific) activityketosteroid monooxygenase activityindanol dehydrogenase activityphenanthrene 9,10-monooxygenase activityxenobiotic metabolic processretinoid metabolic processcellular response to jasmonic acid stimulusdigestionprotein homooligomerizationdaunorubicin metabolic processdoxorubicin metabolic processresponse to organophosphorusepithelial cell differentiationbile acid metabolic processprogesterone metabolic processbile acid and bile salt transportintestinal cholesterol absorptionoxidation-reduction processretinal metabolic processphototransduction, visible lightcholesterol homeostasiscytoplasmcarboxylic acid bindingbile acid bindingketosteroid monooxygenase activityoxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptorphenanthrene 9,10-monooxygenase activitytrans-1,2-dihydrobenzene-1,2-diol dehydrogenase activityalditolpositive regulation of protein kinase B signalingprogesterone metabolic processcellular response to prostaglandin D stimulusdigestionprostaglandin metabolic processoxidation-reduction processsteroid metabolic processcellular response to jasmonic acid stimulusG-protein coupled receptor signaling pathwaydaunorubicin metabolic processpositive regulation of cell proliferationdoxorubicin metabolic processepithelial cell differentiation Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase activityTrans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity Converts progesterone to its inactive form, 20-alpha-dihydroxyprogesterone (20-alpha-OHP). In the liver and intestine, may have a role in the transport of bile. May have a role in monitoring the intrahepatic bile acid concentration. Has a low bile-binding ability. May play a role in myelin formation.Works in concert with the 5-alpha/5-beta-steroid reductases to convert steroid hormones into the 3-alpha/5-alpha and 3-alpha/5-beta-tetrahydrosteroids. Catalyzes the inactivation of the most potent androgen 5-alpha-dihydrotestosterone (5-alpha-DHT) to 5-alpha-androstane-3-alpha,17-beta-diol (3-alpha-diol). Has a high bile-binding ability. 10204994442399789FFA PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Androgens and derivatives 17-hydroxysteroids3-oxo delta-4-steroidsCyclic alcohols and derivativesCyclic ketonesDelta-4-steroidsHydrocarbon derivativesSecondary alcohols 17-hydroxysteroid3-oxo-delta-4-steroid3-oxosteroidAlcoholAliphatic homopolycyclic compoundAndrogen-skeletonCarbonyl groupCyclic alcoholCyclic ketoneDelta-4-steroidHydrocarbon derivativeHydroxysteroidKetoneOrganooxygen compoundOxosteroidSecondary alcohol fjc@`@@ErJIJZIPiSQJcEZ]zNVfjjjjjjfLPejVgeF@@ [H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 MUMGGOZAMZWBJJ-KZYORJDKSA-N C19H28O2 19.377705208106928 19.08686012168563 -0.883941123357545 37.3 84.4298 !B`Bw@h`BbOvH@hc}b@JHX`BbOvH@ox@bOs~@K\B`Bw@ox@mpH xtw_ZZq4W3F6114V0CV!8401#88!20F!N4#F0J4/!2/02#6030 DB04746 (10E,12Z)-octadeca-10,12-dienoic acid 10-TRANS-12-CIS-OCTADECADIENOIC ACID10E,12Z-octadecadienoic acid10E,Z12-CLA small molecule N151ZM4M27 280.4455 solid Putative aminooxidase BE0003358 Propionibacterium acnes (strain KPA171202 / DSM 16379) Q6A8X5 Putative aminooxidase Propionibacterium acnes (strain KPA171202 / DSM 16379) nucleotide bindingoxidoreductase activity Oxidoreductase activity 44526528280046507143ODD ChEBIPubChem CompoundPubChem SubstancePDB experimental Organic compounds Lipids and lipid-like molecules Lineolic acids and derivatives This compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Lineolic acids and derivatives Carbonyl compoundsCarboxylic acidsHydrocarbon derivativesLong-chain fatty acidsMonocarboxylic acids and derivativesStraight chain fatty acidsUnsaturated fatty acids Aliphatic acyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeFatty acidFatty acylHydrocarbon derivativeLong-chain fatty acidMonocarboxylic acid or derivativesOctadecanoidOrganooxygen compoundStraight chain fatty acidUnsaturated fatty acid fby@`@@HR[UUUUUZjjifj`HuVP CCCCC\C=C/C=C/CCCCCCCCC(O)=O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+ GKJZMAHZJGSBKD-NMMTYZSQSA-N C18H32O2 5.021116877046745 37.3 88.51879999999998 !Bg~wXc}mrHOy`BwXc}bGvH@k\Bms~_{_}bGw~_{_|b@K~_xa}`BH_X`Bg~H_Xa}b@K~_x@bGvH__ybGt [xQiqlpxinpovaAHH_49zocd0e6n@456Z1GlF0qaW09205aZk4sBo!@JcF8WV02012!1PHF81a0nF DB04264 (10R)-10-Formyl-5,8,10-Trideazafolic Acid small molecule 482.4428 solid Phosphoribosylglycinamide formyltransferase BE0001476 Escherichia coli (strain K12) Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. 1713928417016423 P08179 Phosphoribosylglycinamide formyltransferase Escherichia coli (strain K12) cytosolmethyltransferase activityphosphoribosylglycinamide formyltransferase activity'de novo' IMP biosynthetic processcellular response to DNA damage stimulus Phosphoribosylglycinamide formyltransferase activity Catalyzes the transfer of a formyl group from 10-formyltetrahydrofolate to 5-phospho-ribosyl-glycinamide (GAR), producing 5-phospho-ribosyl-N-formylglycinamide (FGAR) and tetrahydrofolate. 44472946504612NHR PubChem CompoundPubChem SubstancePDB experimental Organic compounds Phenylpropanoids and polyketides Stilbenes This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Amino fatty acidsAromatic monoterpenoidsAzacyclic compoundsBenzoic acids and derivativesBenzoyl derivativesBicyclic monoterpenoidsCarbonyl compoundsCarboxylic acidsHeteroaromatic compoundsHippuric acidsHydrocarbon derivativesHydroxypyrimidinesN-acyl-alpha amino acidsPhenylacetic acid derivativesPrimary aromatic aminesQuinazolinaminesSecondary carboxylic acid amidesTricarboxylic acids and derivatives Alpha-amino acid or derivativesAmineAmino fatty acidAromatic heteropolycyclic compoundAromatic monoterpenoidAzacycleBenzamideBenzenoidBenzoic acid or derivativesBenzoylBicyclic monoterpenoidCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid derivativeFatty acylHeteroaromatic compoundHippuric acidHippuric acid or derivativesHydrocarbon derivativeHydroxypyrimidineMonocyclic benzene moietyMonoterpenoidN-acyl-alpha amino acid or derivativesN-acyl-alpha-amino acidN-substituted-alpha-amino acidOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundP-cymenePhenylacetatePrimary aminePrimary aromatic aminePyrimidineQuinazolinamineQuinazolineSecondary carboxylic acid amideStilbeneTricarboxylic acid or derivatives 1C3E elZRA@@DO`TPMCHdjfglbbTTRTRjTTLQbRfbvT\vnAaZ`hFbfih@B@`DBDD`@ NC1=NC(O)=C2C=C(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=CC2=N1 InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1 DAOQLLQRJAXMGY-PBHICJAKSA-N C23H22N4O8 3.639373211031639 3.11419104188676 2.033652761855485 213.02999999999997 121.66339999999998 !BPo@y`BnZtSq`B\sK\\jKZ@kwJo\jV`bOpgLF@QAPo\j}r|XBo\b\s|XBo\j}r|XBo\` :UvztU:GqSvLnDTxBIHOHEe3k8C3J1dInX5D2g1FaSa0V04YA0d26w8sV9WIkVV112!8L#1F040F0V0Fk DB07430 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one small molecule 374.459 solid MAP kinase-activated protein kinase 2 BE0001373 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P49137 MAP kinase-activated protein kinase 2 1q32 Human nucleuscentrosomecytosolcytoplasmextracellular exosomenucleoplasmprotein kinase activityprotein serine/threonine kinase activitycalcium-dependent protein serine/threonine kinase activitycalmodulin bindingcalmodulin-dependent protein kinase activitysignal transducer activityATP bindingmitogen-activated protein kinase bindingMyD88-independent toll-like receptor signaling pathwayregulation of interleukin-6 productioncellular response to DNA damage stimulustoll-like receptor TLR6arachidonic acid metabolic processregulation of cellular response to heatinnate immune responseTRIF-dependent toll-like receptor signaling pathwayleukotriene metabolic processstress-activated MAPK cascadeMAPK cascadepositive regulation of tumor necrosis factor biosynthetic processresponse to cytokineinflammatory responsetoll-like receptor 10 signaling pathwayneurotrophin TRK receptor signaling pathwayG2 DNA damage checkpointpeptidyl-serine phosphorylationresponse to stresstoll-like receptor 2 signaling pathwayprotein phosphorylationcellular response to vascular endothelial growth factor stimulusgene expressiontoll-like receptor 3 signaling pathwayRas protein signal transductionmacropinocytosisregulation of mRNA stabilitysmall molecule metabolic processtoll-like receptor 4 signaling pathwayvascular endothelial growth factor receptor signaling pathwayp38MAPK cascadetoll-like receptor 5 signaling pathwayregulation of tumor necrosis factor productionresponse to lipopolysaccharidetoll-like receptor 9 signaling pathwayinner ear developmentcellular response to heattoll-like receptor signaling pathwayprotein autophosphorylationMyD88-dependent toll-like receptor signaling pathway3'-UTR-mediated mRNA stabilizationtoll-like receptor TLR1activation of MAPK activity Signal transducer activity Stress-activated serine/threonine-protein kinase involved in cytokines production, endocytosis, reorganization of the cytoskeleton, cell migration, cell cycle control, chromatin remodeling, DNA damage response and transcriptional regulation. Following stress, it is phosphorylated and activated by MAP kinase p38-alpha/MAPK14, leading to phosphorylation of substrates. Phosphorylates serine in the peptide sequence, Hyd-X-R-X(2)-S, where Hyd is a large hydrophobic residue. Phosphorylates ALOX5, CDC25B, CDC25C, ELAVL1, HNRNPA0, HSF1, HSP27/HSPB1, KRT18, KRT20, LIMK1, LSP1, PABPC1, PARN, PDE4A, RCSD1, RPS6KA3, TAB3 and TTP/ZFP36. Mediates phosphorylation of HSP27/HSPB1 in response to stress, leading to dissociate HSP27/HSPB1 from large small heat-shock protein (sHsps) oligomers and impair their chaperone activities and ability to protect against oxidative stress effectively. Involved in inflammatory response by regulating tumor necrosis factor (TNF) and IL6 production post-transcriptionally: acts by phosphorylating AU-rich elements (AREs)-binding proteins ELAVL1, HNRNPA0, PABPC1 and TTP/ZFP36, leading to regulate the stability and translation of TNF and IL6 mRNAs. Phosphorylation of TTP/ZFP36, a major post-transcriptional regulator of TNF, promotes its binding to 14-3-3 proteins and reduces its ARE mRNA affinity leading to inhibition of dependent degradation of ARE-containing transcript. Also involved in late G2/M checkpoint following DNA damage through a process of post-transcriptional mRNA stabilization: following DNA damage, relocalizes from nucleus to cytoplasm and phosphorylates HNRNPA0 and PARN, leading to stabilize GADD45A mRNA. Involved in toll-like receptor signaling pathway (TLR) in dendritic cells: required for acute TLR-induced macropinocytosis by phosphorylating and activating RPS6KA3. 4463190399443901B97 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Pyridines and derivatives Bipyridines and oligopyridines This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Bipyridines and oligopyridines 1,4-diazepinesAzacyclic compoundsBenzenoidsBenzothiophenesCarbonyl compoundsHeteroaromatic compoundsHydrocarbon derivativesLactamsMethylpyridinesQuinolines and derivativesSecondary alkylarylaminesSecondary carboxylic acid amidesThienodiazepinesThiophenesVinylogous amides AmineAromatic heteropolycyclic compoundAzacycleBenzenoidBenzothiopheneBipyridineCarbonyl groupCarboxamide groupCarboxylic acid derivativeHeteroaromatic compoundHydrocarbon derivativeLactamMethylpyridineOrganonitrogen compoundOrganooxygen compoundPara-diazepineQuinolineSecondary aliphatic/aromatic amineSecondary amineSecondary carboxylic acid amideThieno-para-diazepineThiopheneVinylogous amide fmIB@ARcw`@aJYfUuo_YWISScVSd\zdF`hHB@BbBAj@@ B97 [H][C@@]1(C)CNC2=C(SC3=C2C2=C(C=C3)N=C(C=C2)C2=CN=C(C)C=C2)C(=O)N1 InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1 CMWRPDHVGMHLSZ-GFCCVEGCSA-N C21H18N4OS 15.792717566115812 4.996303924393816 66.91 106.92099999999998 !Bb@JH__x@b@JH@k\B`BH__x@`Bw@k\B`BwHc|`BwXc}`Bw@k_|mwvw@ox@mwvw@ox@mwvH@k\BmpJw__ympH [xQiqlpxinxovaQHm_4Ozwfd0e6n@55aZ1GlN6qbW0A30CaZo4sBo1@AJcG8YXZX69281GPHG8Wa0n0 DB02540 (10S)-10-Formyl-5,8,10-Trideazafolic Acid small molecule 482.4428 solid Phosphoribosylglycinamide formyltransferase BE0001476 Escherichia coli (strain K12) Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. 1713928417016423 P08179 Phosphoribosylglycinamide formyltransferase Escherichia coli (strain K12) cytosolmethyltransferase activityphosphoribosylglycinamide formyltransferase activity'de novo' IMP biosynthetic processcellular response to DNA damage stimulus Phosphoribosylglycinamide formyltransferase activity Catalyzes the transfer of a formyl group from 10-formyltetrahydrofolate to 5-phospho-ribosyl-glycinamide (GAR), producing 5-phospho-ribosyl-N-formylglycinamide (FGAR) and tetrahydrofolate. 4693641946507892NHS PubChem CompoundPubChem SubstancePDB experimental Organic compounds Phenylpropanoids and polyketides Stilbenes This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Amino fatty acidsAromatic monoterpenoidsAzacyclic compoundsBenzoic acids and derivativesBenzoyl derivativesBicyclic monoterpenoidsCarbonyl compoundsCarboxylic acidsHeteroaromatic compoundsHippuric acidsHydrocarbon derivativesLactamsN-acyl-alpha amino acidsPhenylacetic acid derivativesPrimary aromatic aminesPyrimidonesQuinazolinaminesSecondary carboxylic acid amidesTricarboxylic acids and derivatives Alpha-amino acid or derivativesAmineAmino fatty acidAromatic heteropolycyclic compoundAromatic monoterpenoidAzacycleBenzamideBenzenoidBenzoic acid or derivativesBenzoylBicyclic monoterpenoidCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid derivativeFatty acylHeteroaromatic compoundHippuric acidHippuric acid or derivativesHydrocarbon derivativeLactamMonocyclic benzene moietyMonoterpenoidN-acyl-alpha amino acid or derivativesN-acyl-alpha-amino acidN-substituted-alpha-amino acidOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundP-cymenePhenylacetatePrimary aminePrimary aromatic aminePyrimidinePyrimidoneQuinazolinamineQuinazolineSecondary carboxylic acid amideStilbeneTricarboxylic acid or derivatives 1C2T elZRA@@DNAI`DlakghT\bbTTRJrbbbQrfTTQThxTtjZZ`XBjA`IjfihDKDm@@ NC1=NC2=CC=C(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)C=C2C(=O)N1 InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17-/m1/s1 DAOQLLQRJAXMGY-RHSMWYFYSA-N C23H22N4O8 3.288847763760152 2.75445377449383 5.23262598217354 208.48 122.11079999999995 !BPJft^BkoPJe@jRkomGa@jRkoPJdj{{Qxbp]@jTBimGcXc@C^Dh}hXxsG}Z~@]hsG xvojgyqXbEuu9cxVbAz@Cjp1rOwXPw4GFsFOux12gBUoJ4@RFo8C0k0FF1280F252FcF8Q5G!F!4$2010 DB04652 (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE small molecule W980KJ009P 346.4605 solid An adrenocortical steroid that has modest but significant activities as a mineralocorticoid and a glucocorticoid. (From Goodman and Gilman's The Pharmacological Basis of Therapeutics, 8th ed, p1437) Mineralocorticoid receptorCorticosteroid 11-beta-dehydrogenase isozyme 1Nuclear receptor coactivator 1 BE0000668BE0000329BE0003728 HumanHumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 105922351059223510592235 P08235P28845Q15788 Mineralocorticoid receptorCorticosteroid 11-beta-dehydrogenase isozyme 1Nuclear receptor coactivator 1 4q31.11q32-q412p23 HumanHumanHuman nucleoplasmreceptor complexendoplasmic reticulum membranetranscription factor activity, sequence-specific DNA bindingzinc ion bindingsteroid hormone receptor activitysteroid bindingsequence-specific DNA bindingsignal transductiongene expressiontranscription initiation from RNA polymerase II promotermembraneendoplasmic reticulum membraneintegral component of membrane11-beta-hydroxysteroid dehydrogenase [NAD(P)] activity11-beta-hydroxysteroid dehydrogenase (NADP+) activitysmall molecule metabolic processlung developmentsteroid metabolic processglucocorticoid biosynthetic processnucleoplasmnuclear chromatincytoplasmneuron projectiontranscription coactivator activityligand-dependent nuclear receptor bindinghistone acetyltransferase activityRNA polymerase II regulatory region DNA bindingandrogen receptor bindingRNA polymerase II transcription coactivator activityligand-dependent nuclear receptor transcription coactivator activitynuclear hormone receptor bindingchromatin bindingenzyme bindingprotein N-terminus bindinghippocampus developmentestrous cyclesmall molecule metabolic processcerebellum developmentmale mating behaviorresponse to retinoic acidcellular response to Thyroglobulin triiodothyroninepositive regulation of neuron differentiationpositive regulation of female receptivitytranscription, DNA-templatedpositive regulation of apoptotic processmale gonad developmentpositive regulation of transcription, DNA-templatedlabyrinthine layer morphogenesiscerebral cortex developmentresponse to estradiolregulation of thyroid hormone mediated signaling pathwayintracellular receptor signaling pathwaypositive regulation of transcription from RNA polymerase II promoterhistone H4 acetylationhypothalamus developmentandrogen receptor signaling pathwaypositive regulation of transcription from RNA polymerase II promoter by galactoseresponse to progesteronechromatin organizationcellular response to hormone stimulusregulation of cellular response to drugbile acid metabolic processlactationcellular lipid metabolic processbile acid and bile salt transport Zinc ion binding11-beta-hydroxysteroid dehydrogenase [nad(p)] activityTranscription coactivator activity Receptor for both mineralocorticoids (MC) such as aldosterone and glucocorticoids (GC) such as corticosterone or cortisol. Binds to mineralocorticoid response elements (MRE) and transactivates target genes. The effect of MC is to increase ion and water transport and thus raise extracellular fluid volume and blood pressure and lower potassium levels.Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7-ketocholesterol to 7-beta-hydroxycholesterol (By similarity).Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3. 5753465045475550C0R PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. 21-hydroxysteroids 11-beta-hydroxysteroids20-oxosteroids3-oxo delta-4-steroidsAlpha-hydroxy ketonesCyclic alcohols and derivativesCyclic ketonesDelta-4-steroidsGluco/mineralocorticoids, progestogins and derivativesHydrocarbon derivativesPrimary alcoholsSecondary alcohols 11-beta-hydroxysteroid11-hydroxysteroid20-oxosteroid21-hydroxysteroid3-oxo-delta-4-steroid3-oxosteroidAlcoholAliphatic homopolycyclic compoundAlpha-hydroxy ketoneCarbonyl groupCyclic alcoholCyclic ketoneDelta-4-steroidHydrocarbon derivativeKetoneOrganooxygen compoundOxosteroidPregnane-skeletonPrimary alcoholProgestogin-skeletonSecondary alcohol diseasediseasemetabolicdiseasediseasediseasediseasediseasediseasediseasedisease DB00157DB00396DB02577DB04540DB04652DB04704DB00157DB00396DB02577DB04540DB04652DB04704DB00157DB00396DB02577DB04540DB04652DB04704DB00157DB00396DB02577DB04540DB04652DB04704DB00157DB00396DB02577DB04540DB04652DB04704DB00157DB00396DB02577DB04540DB04652DB04704DB00157DB00396DB02577DB04540DB04652DB04704DB00157DB00396DB02577DB04540DB04652DB04704DB00157DB00396DB02577DB04540DB04652DB04704DB00157DB00396DB02577DB04540DB04652DB04704DB00157DB00396DB02577DB04540DB04652DB04704 NADHProgesteroneMesohemeCholesterol(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOLNADHProgesteroneMesohemeCholesterol(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOLNADHProgesteroneMesohemeCholesterol(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOLNADHProgesteroneMesohemeCholesterol(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOLNADHProgesteroneMesohemeCholesterol(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOLNADHProgesteroneMesohemeCholesterol(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOLNADHProgesteroneMesohemeCholesterol(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOLNADHProgesteroneMesohemeCholesterol(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOLNADHProgesteroneMesohemeCholesterol(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOLNADHProgesteroneMesohemeCholesterol(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOLNADHProgesteroneMesohemeCholesterol(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL P17516P51857P19099P15538P28845P08686P05093P14060P05108P80365P26439P17516P51857P19099P15538P28845P08686P05093P14060P05108P80365P26439P17516P51857P19099P15538P28845P08686P05093P14060P05108P80365P26439P17516P51857P19099P15538P28845P08686P05093P14060P05108P80365P26439P17516P51857P19099P15538P28845P08686P05093P14060P05108P80365P26439P17516P51857P19099P15538P28845P08686P05093P14060P05108P80365P26439P17516P51857P19099P15538P28845P08686P05093P14060P05108P80365P26439P17516P51857P19099P15538P28845P08686P05093P14060P05108P80365P26439P17516P51857P19099P15538P28845P08686P05093P14060P05108P80365P26439P17516P51857P19099P15538P28845P08686P05093P14060P05108P80365P26439P17516P51857P19099P15538P28845P08686P05093P14060P05108P80365P26439 17-alpha-hydroxylase deficiency (CYP17)Corticosterone methyl oxidase I deficiency (CMO I)SteroidogenesisAdrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase DeficiencyCongenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAHAdrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia due to 17 Alpha-hydroxylase Deficiency11-beta-hydroxylase deficiency (CYP11B1)Corticosterone methyl oxidase II deficiency - CMO II21-hydroxylase deficiency (CYP21)Apparent mineralocorticoid excess syndrome3-Beta-Hydroxysteroid Dehydrogenase Deficiency SMP00566SMP00577SMP00130SMP00373SMP00371SMP00372SMP00575SMP00578SMP00576SMP00717SMP00718 fig@P@@VZOHhdiheCEdhdYjLT[pTeZZjjjjjZjnLHEQj`uGj@tIH@@ C0R [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]12C)C(=O)CO InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 OMFXVFTZEKFJBZ-HJTSIMOOSA-N C21H30O4 19.028269431008408 13.864721771653453 -0.25948436298940314 74.6 95.99999999999997 !B`Bw@h`BbOvH@hc}b@JHX`BbOvH@hc}b@K~@Hc|`BH@ox@b@H xtw_ZZq4W3F6114V0CV!8401#88!2F#N4#F0F4/0F2/02#6030 DB04801 (11E)-OCTADEC-11-ENOIC ACID small molecule 400K7322UW 282.4614 solid Peroxisome proliferator-activated receptor delta BE0001007 Human Q03181 Peroxisome proliferator-activated receptor delta 6p21.2-p21.1 Human nucleoplasmnucleusRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingsequence-specific DNA bindingdrug bindingzinc ion bindingsteroid hormone receptor activityDNA bindingtranscription factor activity, sequence-specific DNA bindinglipid bindinglinoleic acid bindingkeratinocyte proliferationpositive regulation of phosphatidylinositol 3-kinase signalingnegative regulation of transcription, DNA-templatedfatty acid beta-oxidationnegative regulation of myoblast differentiationnegative regulation of transcription from RNA polymerase II promoterfatty acid transportgene expressionpositive regulation of myoblast proliferationcholesterol metabolic processgeneration of precursor metabolites and energydecidualizationtranscription initiation from RNA polymerase II promoterpositive regulation of skeletal muscle tissue regenerationpositive regulation of fat cell differentiationglucose transportregulation of satellite cell proliferationglucose metabolic processcellular response to hypoxianegative regulation of epithelial cell proliferationapoptotic signaling pathwayadipose tissue developmentcell differentiationfatty acid catabolic processpositive regulation of transcription, DNA-templatedintracellular receptor signaling pathwaykeratinocyte migrationapoptotic processembryo implantationcell-substrate adhesionaxon ensheathmentwound healingregulation of transcription from RNA polymerase II promotercell proliferationlipid metabolic process Zinc ion binding Ligand-activated transcription factor. Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Has a preference for poly-unsaturated fatty acids, such as gamma-linoleic acid and eicosapentanoic acid. Once activated by a ligand, the receptor binds to promoter elements of target genes. Regulates the peroxisomal beta-oxidation pathway of fatty acids. Functions as transcription activator for the acyl-CoA oxidase gene. Decreases expression of NPC1L1 once activated by a ligand. 528276146507844VCA PubChem CompoundPubChem SubstancePDB experimental Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Long-chain fatty acids Carbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesStraight chain fatty acidsUnsaturated fatty acids Aliphatic acyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeLong-chain fatty acidMonocarboxylic acid or derivativesOrganooxygen compoundStraight chain fatty acidUnsaturated fatty acid fby@`@@HR[UUUUUZjjjZj`PL` CCCCCC\C=C/CCCCCCCCCC(O)=O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- UWHZIFQPPBDJPM-FPLPWBNLSA-N C18H34O2 4.952019655228562 37.3 87.40219999999998 !B@AGlZAJO@AEml@@QDh}`pxDh}sNFvOv\A`I\[@GrWA_w|QcqIDeL[_QIP{eCnTXBWFpA|eHGjjx@ ;vzvzxzSpztRfzSzQsXtTQrSTthbEAgIznCNVXsQwC4JUnFetcjc3zxAieEMn11759cPNB120J9WJL90X0G0 DB08747 (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one small molecule 445.338 solid Genome polyprotein BE0004389 HCV Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O92972 Genome polyprotein HCV host cell cytosolhost cell endoplasmic reticulum membranehost cell lipid particlehost cell cytoplasmhost cell mitochondrial membranehost cell nucleushost cell perinuclear region of cytoplasmintegral component of membraneviral nucleocapsidhost cell membranehost cell plasma membraneintegral to membrane of host cellextracellular regionvirion membraneviral envelopecysteine-type endopeptidase activityATP-dependent helicase activitySMAD bindingzinc ion bindingion channel activityATP binding14-3-3 protein bindingRNA bindingstructural molecule activityserine-type endopeptidase activityRNA-directed RNA polymerase activityprotein kinase bindingprotein kinase C bindingsuppression by virus of host TRAF activitytranscription, DNA-templatedsuppression by virus of host type I interferon-mediated signaling pathwaytransformation of host cell by virusvirion attachment to host cellactivation of protein kinase activityviral RNA genome replicationclathrin-mediated endocytosis of virus by host cellnegative regulation of transforming growth factor beta receptor signaling pathwayregulation of transcription, DNA-templatedprotein oligomerizationfusion of virus membrane with host endosome membranenegative regulation of SMAD protein complex assemblyapoptotic processinduction by virus of host autophagymodulation by virus of host G1/S transition checkpointpore formation by virus in membrane of host cellsuppression by virus of host MAVS activitynegative regulation of protein bindingsuppression by virus of host STAT1 activity Zinc ion binding Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regulates many host cellular functions such as signaling pathways and apoptosis. Prevents the establishment of cellular antiviral state by blocking the interferon-alpha/beta (IFN-alpha/beta) and IFN-gamma signaling pathways and by inducing human STAT1 degradation. Thought to play a role in virus-mediated cell transformation leading to hepatocellular carcinomas. Interacts with, and activates STAT3 leading to cellular transformation. May repress the promoter of p53, and sequester CREB3 and SP110 isoform 3/Sp110b in the cytoplasm. Also represses cell cycle negative regulating factor CDKN1A, thereby interrupting an important check point of normal cell cycle regulation. Targets transcription factors involved in the regulation of inflammatory responses and in the immune response: suppresses NK-kappaB activation, and activates AP-1. Could mediate apoptotic pathways through association with TNF-type receptors TNFRSF1A and LTBR, although its effect on death receptor-induced apoptosis remains controversial. Enhances TRAIL mediated apoptosis, suggesting that it might play a role in immune-mediated liver cell injury. Seric core protein is able to bind C1QR1 at the T-cell surface, resulting in down-regulation of T-lymphocytes proliferation. May transactivate human MYC, Rous sarcoma virus LTR, and SV40 promoters. May suppress the human FOS and HIV-1 LTR activity. Alters lipid metabolism by interacting with hepatocellular proteins involved in lipid accumulation and storage. Core protein induces up-regulation of FAS promoter activity, and thereby probably contributes to the increased triglyceride accumulation in hepatocytes (steatosis) (By similarity).E1 and E2 glycoproteins form a heterodimer that is involved in virus attachment to the host cell, virion internalization through clathrin-dependent endocytosis and fusion with host membrane. E1/E2 heterodimer binds to human LDLR, CD81 and SCARB1/SR-BI receptors, but this binding is not sufficient for infection, some additional liver specific cofactors may be needed. The fusion function may possibly be carried by E1. E2 inhibits human EIF2AK2/PKR activation, preventing the establishment of an antiviral state. E2 is a viral ligand for CD209/DC-SIGN and CLEC4M/DC-SIGNR, which are respectively found on dendritic cells (DCs), and on liver sinusoidal endothelial cells and macrophage-like cells of lymph node sinuses. These interactions allow capture of circulating HCV particles by these cells and subsequent transmission to permissive cells. DCs act as sentinels in various tissues where they entrap pathogens and convey them to local lymphoid tissue or lymph node for establishment of immunity. Capture of circulating HCV particles by these SIGN+ cells may facilitate virus infection of proximal hepatocytes and lymphocyte subpopulations and may be essential for the establishment of persistent infection (By similarity).P7 seems to be a heptameric ion channel protein (viroporin) and is inhibited by the antiviral drug amantadine. Also inhibited by long-alkyl-chain iminosugar derivatives. Essential for infectivity (By similarity).Protease NS2-3 is a cysteine protease responsible for the autocatalytic cleavage of NS2-NS3. Seems to undergo self-inactivation following maturation (By similarity).NS3 displays three enzymatic activities: serine protease, NTPase and RNA helicase. NS3 serine protease, in association with NS4A, is responsible for the cleavages of NS3-NS4A, NS4A-NS4B, NS4B-NS5A and NS5A-NS5B. NS3/NS4A complex also prevents phosphorylation of human IRF3, thus preventing the establishment of dsRNA induced antiviral state. NS3 RNA helicase binds to RNA and unwinds dsRNA in the 3' to 5' direction, and likely RNA stable secondary structure in the template strand. Cleaves and inhibits the host antiviral protein MAVS (By similarity).NS4B induces a specific membrane alteration that serves as a scaffold for the virus replication complex. This membrane alteration gives rise to the so-called ER-derived membranous web that contains the replication complex (By similarity).NS5A is a component of the replication complex involved in RNA-binding. Its interaction with Human VAPB may target the viral replication complex to vesicles. Down-regulates viral IRES translation initiation. Mediates interferon resistance, presumably by interacting with and inhibiting human EIF2AK2/PKR. Seems to inhibit apoptosis by interacting with BIN1 and FKBP8. The hyperphosphorylated form of NS5A is an inhibitor of viral replication (By similarity).NS5B is an RNA-dependent RNA polymerase that plays an essential role in the virus replication. 445745449944521824692535XND PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Benzodiazepines This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). Benzodiazepines 1,4-diazepinesAcetamidesAryl chloridesAzacyclic compoundsDichlorobenzenesEnaminesHydrocarbon derivativesKetonesOrganochloridesTertiary aminesTertiary carboxylic acid amidesVinylogous amides 1,3-dichlorobenzeneAcetamideAmineAromatic heteropolycyclic compoundAryl chlorideAryl halideAzacycleBenzenoidBenzodiazepineCarbonyl groupCarboxamide groupCarboxylic acid derivativeChlorobenzeneEnamineHalobenzeneHydrocarbon derivativeKetoneMonocyclic benzene moietyOrganochlorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPara-diazepineTertiary amineTertiary carboxylic acid amideVinylogous amide eghTLD@ALhje`HaRHrJJIJKQSQQQQJfZL\^YMSC[PDEULCTpTTTPTT@@ XND [H][C@]1(N(C(C)=O)C2=CC=CC(O)=C2NC2=C1C(=O)CC(C)(C)C2)C1=C(Cl)C=C(Cl)C=C1 InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1 JJTPPGUNMJMPLY-QFIPXVFZSA-N C23H22Cl2N2O3 12.219625109821013 9.580500960041213 -1.977614354524858 69.64 120.12389999999999 !BGuh{j}g@Guh_VgMGv\@Rcw~cqKcEp@Q\sbO[_x@Dh|Rcq|eNyRH@k\B@AD{eA|e`C~@K_|`C~@@C~_x :UvvvztzRCntwtUItGQjcumyJIegbAN8PU2790D9QFf6OWqV9F1806FWLR8WHL3W3H@a4W6X@8618F0l8W0FF DB07216 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE small molecule 473.031 solid Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alphaProtein farnesyltransferase subunit beta BE0002373BE0002372 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P49354P49356 Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alphaProtein farnesyltransferase subunit beta 8p1114q23-q24 HumanHuman cytoplasmCAAX-protein geranylgeranyltransferase complexprotein farnesyltransferase complexmicrotubule associated complexcytosolmicrotubule bindingacetylcholine receptor regulator activityprotein geranylgeranyltransferase activityCAAX-protein geranylgeranyltransferase activityprotein farnesyltransferase activityRab geranylgeranyltransferase activityalpha-tubulin bindingcellular component disassembly involved in execution phase of apoptosisprotein farnesylationprotein geranylgeranylationregulation of rhodopsin mediated signaling pathwayprogrammed cell deathrhodopsin mediated signaling pathwayapoptotic processphototransduction, visible lightneurotransmitter receptor metabolic processtransforming growth factor beta receptor signaling pathwaypositive regulation of deacetylase activitypositive regulation of tubulin deacetylationmicrotubule associated complexcytosolprotein farnesyltransferase complexdrug bindingzinc ion bindingisoprenoid bindingfarnesyltranstransferase activityprotein farnesyltransferase activitypeptide bindingphototransduction, visible lightrhodopsin mediated signaling pathwayresponse to cytokineresponse to organic cyclic compoundpositive regulation of cell cycleresponse to inorganic substancepositive regulation of nitric-oxide synthase biosynthetic processpositive regulation of fibroblast proliferationnegative regulation of cell proliferationwound healingprotein farnesylationregulation of rhodopsin mediated signaling pathway Rab geranylgeranyltransferase activityZinc ion binding Essential subunit of both the farnesyltransferase and the geranylgeranyltransferase complex. Contributes to the transfer of a farnesyl or geranylgeranyl moiety from farnesyl or geranylgeranyl diphosphate to a cysteine at the fourth position from the C-terminus of several proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. May positively regulate neuromuscular junction development downstream of MUSK via its function in RAC1 prenylation and activation.Essential subunit of the farnesyltransferase complex. Catalyzes the transfer of a farnesyl moiety from farnesyl diphosphate to a cysteine at the fourth position from the C-terminus of several proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. 9547909994436877826847736 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Benzocycloheptapyridines This compound belongs to the class of organic compounds known as benzocycloheptapyridines. These are aromatic compounds containing a benzene ring and a pyridine ring fused to a seven membered carbocycle. Benzocycloheptapyridines Aryl chloridesAzacyclic compoundsChlorobenzenesDialkylaminesEnaminesHeteroaromatic compoundsHydrocarbon derivativesOrganochloridesPiperazinesPiperidinesPyridines and derivativesSulfonamidesSulfonylsTertiary amines 1,4-diazinaneAmineAromatic heteropolycyclic compoundAryl chlorideAryl halideAzacycleBenzenoidBenzocycloheptapyridineChlorobenzeneEnamineHeteroaromatic compoundHydrocarbon derivativeOrganochlorideOrganohalogen compoundOrganonitrogen compoundOrganosulfur compoundPiperazinePiperidinePyridineSecondary aliphatic amineSecondary amineSulfonamideSulfonic acid derivativeSulfonylTertiary amine e`RRDD@ALfmkg`H`xHrJIJZIQJIIJKIJyRT\VNQM]CK[PADuUTEPURpQPJD@@ 736 [H][C@]1(C2CCN(CC2)S(C)(=O)=O)C2=C(C=C(Cl)C=C2)C(=CC2=C1N=CC=C2)N1CCNCC1 InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1 ZMGCFGGMTCMSDP-QHCPKHFHSA-N C24H29ClN4O2S 9.231120010151258 65.54 129.91179999999994 !BUs{mVtvDUsyWOiIhSXSmVyVxjCEWOe\~Isk|UOqTFrKmV{xhOQRhLPt@swhzVJqL~pjg~XvDCj`sk@ {vzy:EvW:yfqiXUQhbVThrxXrZmp9msf6HlvW3K_1cLygTZvtLp3t53224c4AOqtL0Z4G0W0F0 DB06888 (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE small molecule 403.4338 solid Cyclin-dependent kinase 2 BE0001072 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P24941 Cyclin-dependent kinase 2 Human centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cycle Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity). 1604612699443359131745381CD PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Naphthyridines Quinoxalines This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Quinoxalines Alkyl aryl ethersAzacyclic compoundsBenzenoidsHeteroaromatic compoundsHydrocarbon derivativesIndazolesLactamsN-alkylpyrrolidinesOxacyclic compoundsPyrazinesPyrazolesPyrazolonesTrialkylaminesVinylogous amides Alkyl aryl etherAmineAromatic heteropolycyclic compoundAzacycleAzoleBenzenoidBenzopyrazoleEtherHeteroaromatic compoundHydrocarbon derivativeIndazoleLactamN-alkylpyrrolidineOrganonitrogen compoundOrganooxygen compoundOxacyclePyrazinePyrazolePyrazolinonePyrrolidineQuinoxalineTertiary aliphatic amineTertiary amineVinylogous amide eglZL@@DJKDm`@nlbbTTtRTRfTvVbrMGAdWaRVRvvqsTp@DDTTuUPUHUTGT@@ 1CD [H][C@]12CN(CCN3NC4=C(C=CC=C4C3=O)C3=NC4=C(NC3=O)C=CC=C4O1)[C@]([H])(C)C2 InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1 KBLPHMRCKHFBJB-OLZOCXBDSA-N C22H21N5O3 11.2096741634051 8.25654867887188 7.011441438654969 86.26999999999998 116.31699999999996 !BPIZtArk`PIY@ebk`m@]@edBVm@\jxDBVPIXjxMbs@LDRlF`\cM` RuJfgem0b8se989V51Q881p1MO8X0Z01F80G8k02g09Z04@BFJ05FF#1&2F808G/! DB04693 (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE small molecule M6NR2239PB 274.3978 solid Steroid Delta-isomerase BE0001607 Comamonas testosteroni P00947 Steroid Delta-isomerase Comamonas testosteroni steroid delta-isomerase activitysteroid metabolic process Steroid delta-isomerase activity 528817246506451ESR PubChem CompoundPubChem SubstancePDB experimental Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Estrogens and derivatives 17-oxosteroids3-oxo-5-alpha-steroidsCyclohexanonesHydrocarbon derivatives 17-oxosteroid3-oxo-5-alpha-steroid3-oxosteroidAliphatic homopolycyclic compoundCarbonyl groupCyclic ketoneCyclohexanoneEstrogen-skeletonHydrocarbon derivativeKetoneOrganooxygen compoundOxosteroid fb}@`@@YRYVum[ehrRkNBejjjjjijfDcDIJahy@@ C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@H]34)[C@@H]1CCC2=O InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1 CRDKSBHJIGNEOH-IMRIKWHGSA-N C18H26O2 19.961848341007048 -7.108662534270049 34.14 78.3057 !BOyZKAuTPOyXeeTPbp\ec~Vbp]UDC~VOyYUDL^s_|EmlA\\l}aoUP xvwUcTqnEEuX9cx6kAr@hj_HLJZXTz9HFs2Okt12_COWFFAR8N0K0J28W0@08F2020V94F020X8418!2R2010 DB07702 (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL small molecule 4G7IHY560Z 288.3814 solid Nuclear receptor coactivator 5Estrogen receptor beta BE0004057BE0000792 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 Q9HCD5Q92731 Nuclear receptor coactivator 5Estrogen receptor beta 20q12-q13.1214q23.2 HumanHuman nucleusextracellular spaceactin cytoskeletonchromatin bindingpoly(A) RNA bindingglucose homeostasisregulation of transcription, DNA-templatedtranscription, DNA-templatednegative regulation of insulin receptor signaling pathwaymitochondrionnucleoplasmextracellular regionnucleusenzyme bindingreceptor antagonist activitytranscription coactivator activityzinc ion bindingcore promoter sequence-specific DNA bindingestrogen receptor activitysteroid hormone receptor activityestrogen response element bindingDNA bindingtranscription factor activity, sequence-specific DNA bindingsteroid bindingRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingextracellular negative regulation of signal transductiongene expressionpositive regulation of sequence-specific DNA binding transcription factor activitytranscription initiation from RNA polymerase II promotersignal transductionintracellular estrogen receptor signaling pathwayregulation of transcription, DNA-templatedpositive regulation of transcription, DNA-templatednegative regulation of transcription from RNA polymerase II promotercell-cell signalingnegative regulation of cell growth Poly(a) rna bindingZinc ion binding Nuclear receptor coregulator that can have both coactivator and corepressor functions. Interacts with nuclear receptors for steroids (ESR1 and ESR2) independently of the steroid binding domain (AF-2) of the ESR receptors, and with the orphan nuclear receptor NR1D2. Involved in the coactivation of nuclear steroid receptors (ER) as well as the corepression of MYC in response to 17-beta-estradiol (E2).Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner (PubMed:20074560). Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA-binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual. 25673799444173225189E3O PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Estrogens and derivatives 1,2-diols16-beta-hydroxysteroids17-hydroxysteroids3-hydroxysteroidsCyclic alcohols and derivativesHydrocarbon derivativesPhenanthrenes and derivativesSecondary alcoholsTetralins 1,2-diol16-beta-hydroxysteroid16-hydroxysteroid17-hydroxysteroid3-hydroxysteroidAlcoholAromatic homopolycyclic compoundBenzenoidCyclic alcoholEstrogen-skeletonHydrocarbon derivativeHydroxysteroidOrganooxygen compoundPhenanthrenePolyolSecondary alcoholTetralin fjcA`@@YJdrmkZwKtYIUgAS@AUUUUQTpUBbCDNhBPf`@ E3O [H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@]1([H])O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1 PROQIPRRNZUXQM-PNVOZDDCSA-N C18H24O3 13.6240954646046 10.326834303487214 -3.15653538815926 60.69 81.2662 !BUV}oJbhPDEU@ebhPm@^K^DBVPIXjDKPGm@]@edBVm@\jDDBVPIXjDMbs@LDRlF`\cMb@BX@I zyyvc@uKEcwm98A6FOIccObmLJ0XCb92FT2l5s0@bOOd0OAg0P1_4JIDW0c09PmF28092F02VX865N4H1S1VV0 DB07596 (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate small molecule 404.523 solid Carbonic anhydrase 2 BE0000322 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P00918 Carbonic anhydrase 2 8q22 Human myelin sheathbasolateral plasma membraneaxoncytoplasmmicrovillusplasma membraneextracellular spaceapical part of cellcytosolextracellular exosomezinc ion bindingcarbonate dehydratase activityarylesterase activityregulation of intracellular pHresponse to pHregulation of anion transportpositive regulation of dipeptide transmembrane transportangiotensin-activated signaling pathwaypositive regulation of synaptic transmission, GABAergickidney developmentresponse to estrogenpositive regulation of osteoclast differentiationpositive regulation of cellular pH reductioncellular response to fluid shear stressodontogenesis of dentin-containing toothpositive regulation of bone resorptionmorphogenesis of an epitheliumsmall molecule metabolic processresponse to zinc ionsecretionbicarbonate transportregulation of chloride transportone-carbon metabolic process Zinc ion binding Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption. Stimulates the chloride-bicarbonate exchange activity of SLC26A6. 11188898994440679363982CTF PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Estrane steroids Alkyl aryl ethersAnisolesHydrocarbon derivativesNitrilesOrganic sulfuric acids and derivativesPhenanthrenes and derivativesTetralins Alkyl aryl etherAnisoleAromatic homopolycyclic compoundBenzenoidCarbonitrileEstrane-skeletonEtherHydrocarbon derivativeNitrileOrganic sulfuric acid or derivativesOrganonitrogen compoundOrganooxygen compoundPhenanthreneTetralin fcPR@B[`c@`AFRRGQQIKISISQHiQoArUhujBBJjjjjrjcb@tIhJPt`@ CTF [H][C@]1(CC#N)CC[C@@]2([H])[C@]3([H])CCC4=CC(OS(N)(=O)=O)=C(OC)C=C4[C@@]3([H])CC[C@]12C InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1 NTSPHKOMJMBWOU-NNKXXINSSA-N C21H28N2O4S 10.497481113081804 -4.876527739766756 102.41 106.1739 !BwzYeXA|ZKAc~@K_}TqbwK_|mvwCF@s|w_ihQTJxRYpFAeosFDUHQTTqcMsvAeosFL\wO :UvvvzuUSEnlwtSFd5OY@0mwFMQe290cPL0580X1@k8615V0@N01e4JlHN818HG0102V4W6060FF$8Y0Gk DB08553 (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime small molecule 373.4509 solid (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1h-pyrazol-4-yl)-2,3-dihydro-1h-inden-1-one oxime is a solid. This compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. It targets the protein serine/threonine-protein kinase B-raf. Serine/threonine-protein kinase B-raf BE0000634 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P15056 Serine/threonine-protein kinase B-raf 7q34 Human neuron projectioncytosolcytoplasmcell bodymitochondrionnucleusplasma membraneintracellular membrane-bounded organelleATP bindingprotein kinase activityprotein serine/threonine kinase activitycalcium ion bindingidentical protein bindingMAP kinase kinase kinase activityvascular endothelial growth factor receptor signaling pathwaysynaptic transmissionvisual learningactivation of MAPKK activitynegative regulation of synaptic vesicle exocytosislong-term synaptic potentiationfibroblast growth factor receptor signaling pathwaypositive regulation of axon regenerationaxon guidanceglucose transportinsulin receptor signaling pathwaypositive T cell selectioncellular response to calcium ionepidermal growth factor receptor signaling pathwaypositive regulation of stress fiber assemblyMAPK cascadepositive regulation of ERK1 and ERK2 cascadepositive regulation of substrate adhesion-dependent cell spreadinginnate immune responsenegative regulation of apoptotic processcellular response to drugestablishment of protein localization to membraneregulation of cell proliferationneurotrophin TRK receptor signaling pathwaynegative regulation of endothelial cell apoptotic processnegative regulation of fibroblast migrationFc-epsilon receptor signaling pathwaypositive regulation of peptidyl-serine phosphorylationpositive regulation of gene expressionCD4-positive, alpha-beta T cell differentiationprotein phosphorylationprotein heterooligomerizationresponse to cAMPpositive regulation of axonogenesisRas protein signal transductionnegative regulation of neuron apoptotic processmyeloid progenitor cell differentiationsomatic stem cell population maintenancesmall GTPase mediated signal transductionorgan morphogenesishead morphogenesis Protein serine/threonine kinase activity Protein kinase involved in the transduction of mitogenic signals from the cell membrane to the nucleus. May play a role in the postsynaptic responses of hippocampal neuron. Phosphorylates MAP2K1, and thereby contributes to the MAP kinase signal transduction pathway. 11653652994450249828390SM5 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Azoles Pyrazoles This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Phenylpyrazoles AminopiperidinesAzacyclic compoundsDialkylaminesHeteroaromatic compoundsHydrocarbon derivativesIndanesOximesPyridines and derivatives 4-aminopiperidineAmineAromatic heteropolycyclic compoundAzacycleBenzenoidHeteroaromatic compoundHydrocarbon derivativeIndaneOrganonitrogen compoundOximePhenylpyrazolePiperidinePyridineSecondary aliphatic amineSecondary amine ec`ZH@@HG@am`DefU}f^UYwhxdT\BjFVvf``JV``hjbHBBB@ SM5 O\N=C1/CCC2=CC(=CC=C12)C1=CN(N=C1C1=CC=NC=C1)C1CCNCC1 InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+ KWEFZSZCLBHIEQ-YYADALCUSA-N C22H23N5O 8.371469883086005 10.130108533169173 75.33 120.35069999999997 !Bb@JH_X`BbGvH@ha}`CPtdzb@Jw@eR{FfC@f\BfpJXZX@ ?rzv@ojrEaYhZWsu245FtMRYV4bMGVK5q888k96mJV0@5010ZJo10_54v10W0XW!J024980B#b0IV DB03455 (1H-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid small molecule 266.316 solid (1H-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid is a solid. This compound belongs to the indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. (1H-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid is known to target interleukin-2. Interleukin-2 BE0001029 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P60568 Interleukin-2 4q26-q27 Human intracellularcytosolextracellular regionextracellular spaceglycosphingolipid bindingkinase activator activitygrowth factor activitycytokine activitycarbohydrate bindinginterleukin-2 receptor bindingpositive regulation of inflammatory responsesmall GTPase mediated signal transductionnegative regulation of B cell apoptotic processinsulin receptor signaling pathwaynegative regulation of inflammatory responsecell-cell signalingMAPK cascadepositive regulation of tyrosine phosphorylation of Stat5 proteinnegative regulation of heart contractionnegative regulation of apoptotic processcell adhesionpositive regulation of interferon-gamma productionT cell differentiationneurotrophin TRK receptor signaling pathwaypositive regulation of immunoglobulin secretionpositive regulation of dendritic spine developmentaxon guidancepositive regulation of transcription from RNA polymerase II promoteradaptive immune responsepositive regulation of activated T cell proliferationepidermal growth factor receptor signaling pathwayRas protein signal transductionnatural killer cell activationpositive regulation of interleukin-17 productioninnate immune responsevascular endothelial growth factor receptor signaling pathwayimmune responsepositive regulation of B cell proliferationpositive regulation of tissue remodelingpositive regulation of cytosolic calcium ion concentrationpositive regulation of cell growthpositive regulation of isotype switching to IgG isotypesFc-epsilon receptor signaling pathwaynegative regulation of lymphocyte proliferationpositive regulation of cell proliferationnegative regulation of protein phosphorylationactivation of MAPKK activitypositive regulation of regulatory T cell differentiationprotein kinase C-activating G-protein coupled receptor signaling pathwayextrinsic apoptotic signaling pathway in absence of ligandfibroblast growth factor receptor signaling pathwayregulation of T cell homeostatic proliferation Kinase activator activity Produced by T-cells in response to antigenic or mitogenic stimulation, this protein is required for T-cell proliferation and other activities crucial to regulation of the immune response. Can stimulate B-cells, monocytes, lymphokine-activated killer cells, natural killer cells, and glioma cells. 44706646507395394263MPE PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Indole-3-acetic acid derivatives AlkylthiolsAlpha amino acids and derivativesAzacyclic compoundsBenzenoidsCarbonyl compoundsCarboxylic acidsHeteroaromatic compoundsHydrocarbon derivativesIndolesMonocarboxylic acids and derivativesN-organohydroxylaminesSubstituted pyrroles AlkylthiolAlpha-amino acid or derivativesAromatic heteropolycyclic compoundAzacycleBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeHeteroaromatic compoundHydrocarbon derivativeIndoleIndole-3-acetic acid derivativeMonocarboxylic acid or derivativesN-organohydroxylamineN-substituted-alpha-amino acidOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPyrroleSubstituted pyrrole 1M4A fdyQb@BNpkP@cHddhhhhblYpXuUTlDADJT@@ MPE [H][C@](NOCCS)(C(O)=O)C1=CNC2=C1C=CC=C2 InChI=1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1 FJAWIBGKKKXXAL-LLVKDONJSA-N C12H14N2O3S 9.948529721885224 4.376942264625933 2.6499135729328223 74.35 80.6624 !Bg~H@k\BbGvH@oyb@HBmvH :xjOwsXVi60Z25NVVI4F5FV0k!2F%FV!k$9984C*2+F!F012!1#14! DB07821 (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE small molecule 164.1824 solid Liver carboxylesterase 1Platelet-activating factor acetylhydrolase IB subunit gammaPlatelet-activating factor acetylhydrolase BE0002705BE0004103BE0002409 HumanHumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 105922351059223510592235 P23141Q15102Q13093 Liver carboxylesterase 1Platelet-activating factor acetylhydrolase IB subunit gammaPlatelet-activating factor acetylhydrolase 16q13-q22.119q13.16p21.2-p12 HumanHumanHuman extracellular spaceendoplasmic reticulum lumensterol esterase activitycarboxylic ester hydrolase activitymethylumbelliferyl-acetate deacetylase activitytriglyceride lipase activitymetabolic processsmall molecule metabolic processresponse to toxic substancexenobiotic metabolic processlipid catabolic processepithelial cell differentiationcytoplasmmembranecytosolextracellular exosomeplatelet-activating factor acetyltransferase activity1-alkyl-2-acetylglycerophosphocholine esterase activityidentical protein bindinglipid catabolic processspermatogenesislipid metabolic processnervous system developmentbrain developmentlow-density lipoprotein particlecytoplasmextracellular regioncalcium-independent phospholipase A2 activityphospholipid binding1-alkyl-2-acetylglycerophosphocholine esterase activitylipid oxidationplasma lipoprotein particle oxidationcellular protein metabolic processlow-density lipoprotein particle remodelingpositive regulation of inflammatory responsepositive regulation of monocyte chemotaxislipid catabolic process Triglyceride lipase activityPlatelet-activating factor acetyltransferase activityPhospholipid binding Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.Inactivates paf by removing the acetyl group at the sn-2 position. This is a catalytic subunit. Plays an important role during the development of brain.Modulates the action of platelet-activating factor (PAF) by hydrolyzing the sn-2 ester bond to yield the biologically inactive lyso-PAF. Has a specificity for substrates with a short residue at the sn-2 position. It is inactive against long-chain phospholipids. 4693709599444292GD7 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organophosphorus compounds Organophosphinic acids and derivatives Phosphinic acid esters This compound belongs to the class of organic compounds known as phosphinic acid esters. These are compounds containing a phosphinic acid ester group. Phosphinic acid esters Hydrocarbon derivativesOrganooxygen compounds Aliphatic acyclic compoundHydrocarbon derivativeOrganooxygen compoundPhosphinic acid ester dedD`HPOAJoffjjdB`b@@ GD7 [H][C@](C)(O[P@]([H])(C)=O)C(C)(C)C InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1 QZUGWOMGKDLYKO-ZCFIWIBFSA-N C7H17O2P -6.5762972924426615 26.3 42.99660000000001 !Bg~H@k\BbGvH@oyb@HBmvH :xjOwsXVi60Z25NVVI4F5FV0k!2F%FV!k$9984C*2+F!F012!1#14! DB07822 (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE small molecule 164.1824 solid Acetylcholinesterase BE0000426 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P22303 Acetylcholinesterase 7q22 Human basal laminaneuromuscular junctioncell surfacesynaptic cleftmembranecell junctionGolgi apparatusextracellular regionnucleusperinuclear region of cytoplasmplasma membraneanchored component of membraneextracellular spacesynapseacetylcholine bindinghydrolase activityacetylcholinesterase activitybeta-amyloid bindinglaminin bindingserine hydrolase activityprotein homodimerization activitycollagen bindingcholinesterase activitysynaptic transmissionnegative regulation of synaptic transmission, cholinergicneurotransmitter receptor biosynthetic processnervous system developmentcell proliferationosteoblast developmentresponse to woundingphosphatidylcholine biosynthetic processneurotransmitter biosynthetic processcell adhesionpositive regulation of protein secretionglycerophospholipid biosynthetic processregulation of receptor recyclingsmall molecule metabolic processphospholipid metabolic processretina development in camera-type eyeDNA replicationacetylcholine catabolic processacetylcholine catabolic process in synaptic cleftreceptor internalizationamyloid precursor protein metabolic processprotein tetramerizationsynapse assemblymuscle organ development Serine hydrolase activity Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis. 4693709599444293GD8 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organophosphorus compounds Organophosphinic acids and derivatives Phosphinic acid esters This compound belongs to the class of organic compounds known as phosphinic acid esters. These are compounds containing a phosphinic acid ester group. Phosphinic acid esters Hydrocarbon derivativesOrganooxygen compounds Aliphatic acyclic compoundHydrocarbon derivativeOrganooxygen compoundPhosphinic acid ester dedD`HPOAJoffjjdB`b@@ GD7 [H][C@](C)(O[P@]([H])(C)=O)C(C)(C)C InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1 QZUGWOMGKDLYKO-ZCFIWIBFSA-N C7H17O2P -6.5762972924426615 26.3 42.99660000000001 !Btl~DUHAN_[^HW~Xc}mw~_[]}bG~@k\BbG~[]}mw~@k]}bGvw ;xzxUyzGMxvUdeDxClHdHUa5qODV05E6l21E0e1FmJ_ktVJZV0Ac0Z481V510cd14574604418#2!b2IV DB08551 (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID small molecule 319.141 solid Beta-lactamaseBeta-lactamase TEMBeta-lactamase BE0001358BE0003894BE0002718 Escherichia coli (strain K12)Escherichia coliEscherichia coli Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 105922351059223510592235 P00811P62593Q9L5C8 Beta-lactamaseBeta-lactamase TEMBeta-lactamase Escherichia coli (strain K12)Escherichia coliEscherichia coli outer membrane-bounded periplasmic spacebeta-lactamase activityresponse to antibioticantibiotic catabolic processbeta-lactamase activityresponse to antibioticbeta-lactam antibiotic catabolic processbeta-lactamase activityresponse to antibioticbeta-lactam antibiotic catabolic process Beta-lactamase activityBeta-lactamase activityBeta-lactamase activity This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta-lactamase inhibitors. 5289377994450224451363SM2 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Benzoic acids Benzoyl derivativesBoronic acidsCarbonyl compoundsCarboxylic acidsHeteroaromatic compoundsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic metalloid saltsOrganoboron compoundsOrganonitrogen compoundsSecondary carboxylic acid amidesThiophenes Aromatic heteromonocyclic compoundBenzoic acidBenzoylBoronic acidBoronic acid derivativeCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideCarboxylic acid derivativeHeteroaromatic compoundHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic metalloid moeityOrganic metalloid saltOrganoboron compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundSecondary carboxylic acid amideThiophene ff}aQ@A\]xmPAFjCIEEmLhhhdYibd\tsMTEACQBU@@ SM2 [H][C@@](NC(=O)CC1=CC=CS1)(B(O)O)C1=CC(=CC=C1)C(O)=O InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1 HQLQTGGLHBYZSA-ZDUSSCGKSA-N C14H14BNO5S 12.571876625795216 4.031753037706451 -2.9934349118594312 106.86 76.5311 !Botzfw|wOXbw_W~[_}bG~Xc}mw~@ha`JwXc}b@JH :UtztUyzGMxvTdeDxCkHdHCa5qODV05E6l21E0e0FmJ_kNVJZV0Ac0Z480V510c1145506!418&Y2GV DB08552 (1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid small molecule 275.131 solid (1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid is a solid. This compound belongs to the benzenes and substituted derivatives. These are aromatic compounds containing at least one benzene ring. This medication targets the protein beta-lactamase. Beta-lactamase BE0001358 Escherichia coli (strain K12) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P00811 Beta-lactamase Escherichia coli (strain K12) outer membrane-bounded periplasmic spacebeta-lactamase activityresponse to antibioticantibiotic catabolic process Beta-lactamase activity This protein is a serine beta-lactamase with a substrate specificity for cephalosporins. 5289378994450234451364SM3 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Boronic acidsCarbonyl compoundsHeteroaromatic compoundsHydrocarbon derivativesOrganic metalloid saltsOrganoboron compoundsOrganonitrogen compoundsSecondary carboxylic acid amidesThiophenes Aromatic heteromonocyclic compoundBoronic acidBoronic acid derivativeCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeHeteroaromatic compoundHydrocarbon derivativeMonocyclic benzene moietyOrganic metalloid moeityOrganic metalloid saltOrganoboron compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundSecondary carboxylic acid amideThiophene fleaa@A\]x@Qj`rQQ[SJJJIGEHiifZhJ@bDj@@ SM3 [H][C@@](NC(=O)CC1=CC=CS1)(B(O)O)C1=CC=CC=C1 InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1 LGJCDEZMANATFA-ZDUSSCGKSA-N C13H14BNO3S 12.723656644878893 -2.993419493667183 69.56 69.27490000000002 !B`@@oy_xBbGvw@Oy}bG~@k\BmpJH_[]}mpC~@OxBmpJH_[\Bmwvw@Ox 99445016SH4 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Anilides This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. Acetanilides AcetamidesCarbonyl compoundsHydrocarbon derivativesN-arylamidesOrganic anionsOrganic phosphonic acidsPhosphonic acid estersSecondary carboxylic acid amides AcetamideAcetanilideAromatic homomonocyclic compoundCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeHydrocarbon derivativeN-arylamideOrganic anionOrganonitrogen compoundOrganooxygen compoundOrganophosphonic acidOrganophosphonic acid derivativeOrganophosphorus compoundPhosphonic acid esterSecondary carboxylic acid amide fnc`RDLpQbhOCGIU^sMjo{NbEKUU@@@ELB@TTH@@ SH4 [H][C@](C)(O[P@]([O-])(=O)CC1=CC=C(NC(C)=O)C=C1)C1=CC=CC=C1 InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m1/s1 YPTMOJMDCPUCJT-CYBMUJFWSA-M C17H19NO4P 14.360296679239639 1.8861288810642596 -4.386007341004984 78.46000000000001 89.1694 !B@Oyoy`Bw_[\Bb@Jw@oy`C~@GvwilBwK]}bGvH@ox@b@Jw@ox@`Bw@ox@bOp ;vQtNrdZEoVqfPIoGWHAIVX01M3k9241G!4HeLGWF9ds241204yJNB!WF080Vc&d_12#l!Y4G0 DB07772 (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID small molecule 399.398 solid Neutrophil collagenase BE0001182 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P22894 Neutrophil collagenase 11q22.3 Human proteinaceous extracellular matrixextracellular regionextracellular spacezinc ion bindingcalcium ion bindingserine-type endopeptidase activitymetalloendopeptidase activityextracellular matrix organizationendodermal cell differentiationproteolysiscollagen catabolic processextracellular matrix disassembly Zinc ion binding Can degrade fibrillar type I, II, and III collagens. 6540261994442435254604FIN PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and derivatives Alkyl aryl ethersAminosulfonyl compoundsAnisolesBenzenesulfonamidesHydrocarbon derivativesMethoxybenzenesOrganic phosphonic acidsOrganonitrogen compoundsSulfonamides Alkyl aryl etherAminosulfonyl compoundAnisoleAromatic homomonocyclic compoundBenzenesulfonamideBiphenylEtherHydrocarbon derivativeMethoxybenzeneOrganonitrogen compoundOrganooxygen compoundOrganophosphonic acidOrganophosphonic acid derivativeOrganophosphorus compoundOrganosulfur compoundPhenol etherSulfonamideSulfonic acid derivativeSulfonyl fe{`q@LPPZsa`BA^AQDPRPdHbQBP`iBHfIjK^kTE@uQ@APPhP@ EIN [H][C@@](NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)(C(C)C)P(O)(O)=O InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1 BZVYQWLRCHLAGK-KRWDZBQOSA-N C17H22NO6PS 8.011197601306716 1.4801571641538018 -4.8260993101224035 112.93 98.92279999999998 !BA`B{IHCZo|VDVwenrQy_xCZo|VDV{Eo|VDV{ld^W~@vkEo|VDVwe ?y:w;xujbOgvCLCxn9QaZ05b4W0X28kF0s4WJT5K94!Z!4c0V!2X408V!F01H18801!2c0J0 DB07592 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE small molecule 305.4119 solid Cathepsin K BE0003417 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P43235 Cathepsin K 1q21 Human lysosomeendolysosome lumenextracellular regionextracellular spacecysteine-type peptidase activityfibronectin bindingproteoglycan bindingcollagen bindingcysteine-type endopeptidase activitypositive regulation of protein targeting to mitochondrioninnate immune responseproteolysis involved in cellular protein catabolic processcollagen catabolic processregulation of mitophagyextracellular matrix disassemblyextracellular matrix organizationproteolysisintramembranous ossificationbone resorptiontoll-like receptor signaling pathway Proteoglycan binding Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an important role in extracellular matrix degradation. 10062713994440638238256CT1 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives AldehydesHydrocarbon derivativesMonocarboxylic acids and derivativesOrganonitrogen compounds AldehydeAromatic homomonocyclic compoundCarbonyl groupHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compound ffma`@L@Q[HhdhhhdcLdefkUUUSAA@`aEJ@@ CT1 [H][C@@](CCCC)(NC(=O)O[C@]([H])(CC1=CC=CC=C1)C(C)C)C=O InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1 ZLZXUNHJWVLGTE-DLBZAZTESA-N C18H27NO3 15.75203810782121 14.013609427370966 -7.3483871022888465 55.400000000000006 87.14730000000003 !BH`@ovH_{|bOvHX`BbG~_[]`Jw_[]}mpC~@k]gvw_xBmvw_[_|mp ;xzxSyjFENYrWeDkCloAFLX03A2!5C6k2472V10Ho1FtV41Z!g2c081!10Vc010L4!50588%b2I0 DB07466 (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID small molecule 327.14 solid Beta-lactamase TEM BE0003894 Escherichia coli Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P62593 Beta-lactamase TEM Escherichia coli beta-lactamase activityresponse to antibioticbeta-lactam antibiotic catabolic process Beta-lactamase activity TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta-lactamase inhibitors. 5287796994439374450094BJP PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Phenylacetamides Benzoic acidsBenzoyl derivativesBoronic acidsCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic metalloid saltsOrganoboron compoundsOrganonitrogen compoundsSecondary carboxylic acid amides Aromatic homomonocyclic compoundBenzoic acidBenzoic acid or derivativesBenzoylBoronic acidBoronic acid derivativeCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideCarboxylic acid derivativeHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic metalloid moeityOrganic metalloid saltOrganoboron compoundOrganonitrogen compoundOrganooxygen compoundPhenylacetamideSecondary carboxylic acid amide fasaR@M@P{pSTFQSQIPjIQRjIK`f}Z@BjjZ@@HJH@@ BJP [H][C@@](CC1=CC=CC(=C1)C(O)=O)(NC(=O)CC1=CC=CC=C1)B(O)O InChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1 ZAHVYMBTUDWUAX-HNNXBMFYSA-N C17H18BNO5 13.867714008457622 4.044283711078611 -2.0942655210586096 106.86000000000001 84.39620000000001 !Bgzj`eZj`eY|@ygijjATayV_J{`kn@Cf@NYzZj`_~fjhERGJ{bUgrnx@NXknGiUH]zYV_eY}zURG >U:pzx:fzEzBoUyuhaAfUCYojUzdeEbNhNFafVvHVI7l9mWsA6Bkk5INfJV1040F0V1m@B4Z8x2VcF0 DB08195 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE small molecule 461.437 solid Cathepsin S BE0001646 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P25774 Cathepsin S 1q21 Human membraneintracellular membrane-bounded organelleextracellular regionendolysosome lumenextracellular spacelysosomal lumenlysosomelaminin bindingfibronectin bindingcysteine-type endopeptidase activityproteoglycan bindingcollagen bindingantigen processing and presentation of exogenous peptide antigen via MHC class I, TAP-independentcollagen catabolic processbasement membrane disassemblyextracellular matrix disassemblyantigen processing and presentation of peptide antigen via MHC class Iantigen processing and presentation of peptide antigenextracellular matrix organizationpositive regulation of cation channel activityproteolysistoll-like receptor signaling pathwayantigen processing and presentation of exogenous peptide antigen via MHC class Iantigen processing and presentationimmune responseantigen processing and presentation of exogenous peptide antigen via MHC class IIpositive regulation of inflammatory responseresponse to acidic pHcellular response to thyroid hormone stimulusprotein processingproteolysis involved in cellular protein catabolic processinnate immune responseadaptive immune response Proteoglycan binding Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules. The bond-specificity of this proteinase is in part similar to the specificities of cathepsin L and cathepsin N. 9547943994446667826878MO9 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines This compound belongs to the class of organic compounds known as morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups. Morpholine carboxylic acids Alkyl fluoridesAzacyclic compoundsCarbonyl compoundsDialkyl ethersHalomethanesHydrocarbon derivativesMonocarboxylic acids and derivativesNitrilesOrganofluoridesOxacyclic compoundsPhenol ethersSecondary carboxylic acid amidesSulfonesTertiary amines Alkyl fluorideAlkyl halideAmineAromatic heteromonocyclic compoundAzacycleBenzenoidCarbonitrileCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeDialkyl etherEtherHalomethaneHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyMorpholine-4-carboxylic acidNitrileOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundOxacyclePhenol etherSecondary carboxylic acid amideSulfoneSulfonylTertiary amine eo`\NL@@bkhDIMOLg`@ajPzdLddJTTTRTRtrabJRlRN^VjBhIhZjjnJAb`@ MO9 [H][C@@](CS(=O)(=O)CC1=C(OC(F)F)C=CC=C1)(OC(=O)N1CCOCC1)C(=O)NCC#N InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1 YKWHKILAGONYKL-HNNXBMFYSA-N C18H21F2N3O7S 18.463421791508598 6.954675888664429 -4.099520031356752 135.03 101.63920000000002 !BbGtBbOvwbGvH@oybGvH_yb@JH__x@bOp xPmM0M0m8!k048!F2VVB0H040F!V!504$10F!X1,1(402120404#V20128W0 DB08129 (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol small molecule 205.177 solid Phenylethanolamine N-methyltransferase BE0000865 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P11086 Phenylethanolamine N-methyltransferase 17q21-q22 Human cytosolphenylethanolamine N-methyltransferase activityepinephrine biosynthetic processcellular nitrogen compound metabolic processsmall molecule metabolic processcatecholamine biosynthetic process Phenylethanolamine n-methyltransferase activity Converts noradrenaline to adrenaline. 3668840999444600LT5 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organonitrogen compounds Amines Aralkylamines This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Aralkylamines 1,2-aminoalcoholsAlkyl fluoridesAromatic alcoholsBenzene and substituted derivativesHydrocarbon derivativesMonoalkylaminesOrganofluoridesSecondary alcohols 1,2-aminoalcoholAlcoholAlkyl fluorideAlkyl halideAralkylamineAromatic alcoholAromatic homomonocyclic compoundBenzenoidHydrocarbon derivativeMonocyclic benzene moietyOrganofluorideOrganohalogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary amineSecondary alcohol dg^HpKtIAICICHiCDeCLLuP@UQBd@@ LT5 [H][C@](O)(CN)C1=CC=CC(=C1)C(F)(F)F InChI=1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1 RRBRWAPWPGAJMA-QMMMGPOBSA-N C9H10F3NO 14.04551654108693 9.10699175955472 46.25 46.4676 !Bmw~_{_|bGvw_x@g~H@k_|mpJH_[]}`C~@Oyg~HK]}`BH_yFEMgTvT_Fa|lY|wO >U:rjorbvPmp4bqjQ4aZ3N5VdV75G!5OZ2GlF0XX25GLJ5Z4NBk9VFV0FZc41402050ZV1IVF0Wn2tF DB07023 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE small molecule 384.194 solid Coagulation factor XI BE0001021 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P03951 Coagulation factor XI 4q35 Human membraneextracellular regionplasma membraneextracellular spaceextracellular exosomeserine-type endopeptidase activityheparin bindingplasminogen activationpositive regulation of fibrinolysisblood coagulationblood coagulation, intrinsic pathway Serine-type endopeptidase activity Factor XI triggers the middle phase of the intrinsic pathway of blood coagulation by activating factor IX. 6857688994434945257022368 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Benzyloxycarbonyls This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyloxycarbonyls Azacyclic compoundsBoronic acid estersCarbonyl compoundsCarboximidamidesCarboxylic acid estersDioxaborolanesGuanidinesHeteroaromatic compoundsHydrocarbon derivativesIminesMonocarboxylic acids and derivativesOrganic metalloid saltsOrganoboron compoundsOxacyclic compoundsPrimary alcoholsPyridinecarboxylic acids 1,3,2-dioxaborolaneAlcoholAromatic heteromonocyclic compoundAzacycleBenzyloxycarbonylBoronic acid derivativeBoronic acid esterCarbonyl groupCarboximidamideCarboxylic acid derivativeCarboxylic acid esterGuanidineHeteroaromatic compoundHydrocarbon derivativeImineMonocarboxylic acid or derivativesOrganic metalloid moeityOrganic metalloid saltOrganoboron compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacyclePrimary alcoholPyridinePyridine carboxylic acidPyridine carboxylic acid or derivatives fcoIR@IVrTBF}wV`rJIQQIQKI[QFIKJ\EHymPT@PDMUUAHHPN`@ 368 [H][C@@](CNC(N)=N)(OC(=O)C1=CC=CN=C1)C1=CC=C(C=C1)B1OC[C@@]([H])(CO)O1 InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1 HGLWHYRZHMOCMC-CVEARBPZSA-N C18H21BN4O5 14.654274177022884 11.701497677366175 139.78000000000003 106.37719999999997 !Bmw~_{_}ms~_{_}bOw~_ybOt xvkU0Lkk8D0k!B02F!VB#40F!2%X02#F&8)1#2!24%4*2010 DB06934 (1R)-3-chloro-1-phenylpropan-1-ol small molecule 170.636 solid Lysozyme BE0001248 Enterobacteria phage T4 Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P00720 Endolysin Enterobacteria phage T4 host cell cytoplasmlysozyme activitydefense response to bacteriumcytolysisviral release from host cellpeptidoglycan catabolic processcell wall macromolecule catabolic process Lysozyme activity Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer. 64240999443405557611269 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Alkyl chloridesAromatic alcoholsHydrocarbon derivativesOrganochloridesSecondary alcohols AlcoholAlkyl chlorideAlkyl halideAromatic alcoholAromatic homomonocyclic compoundHydrocarbon derivativeMonocyclic benzene moietyOrganochlorideOrganohalogen compoundOrganooxygen compoundSecondary alcohol dmtH`BBHRUnUeZj@@cJ@@ 269 [H][C@@](O)(CCCl)C1=CC=CC=C1 InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1 JZFUHAGLMZWKTF-SECBINFHSA-N C9H11ClO 14.444720750792808 -3.0416791436032264 20.23 46.7528 !BbOvw@gvwHc}b@C~bOq}bK]}@k\@`Jw@Oy}mpJw@k\@ovwK_}mpC~K\BmpC~ :xtdswzjZAqWXf21Z5VZ@Hma03R2k0202!410@G0FV1dGV090V08HB4#80e010F4Z#V022&3410 DB07420 (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid small molecule 386.357 solid Dehydrosqualene synthase BE0003866 Staphylococcus aureus Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 A9JQL9 Dehydrosqualene synthase Staphylococcus aureus Transferase activity, transferring alkyl or aryl (other than methyl) groups Catalyzes the head-to-head condensation of two molecules of farnesyl diphosphate (FPP) into the colorless C(30) carotenoid dehydrosqualene (4,4'-diapophytoene). This is the initial step in the biosynthesis of staphyloxanthin, an orange carotenoid present in most staphylococci strains. 2474804799443891B65 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Diphenylethers Alkanesulfonic acidsDiarylethersHydrocarbon derivativesOrganic phosphonic acidsSulfonic acidsSulfonyls Alkanesulfonic acidAromatic homomonocyclic compoundDiaryl etherDiphenyletherEtherHydrocarbon derivativeOrganooxygen compoundOrganophosphonic acidOrganophosphonic acid derivativeOrganophosphorus compoundOrganosulfur compoundSulfonic acidSulfonic acid derivativeSulfonyl fikAq@HHqpTh`BJ^FRRVJQUJIJ[QIAStZuSUPAD@@PIP@ B65 [H][C@@](CCCC1=CC=CC(OC2=CC=CC=C2)=C1)(P(O)(O)=O)S(O)(=O)=O InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1 RCGCZPXSRLLKCK-MRXNPFEDSA-N C16H19O7PS 1.5980738700828971 -1.1094700759931966 -8.701867414633448 121.12999999999998 92.11129999999997 !BeY~_jjj`hIVGJ{aTyg~_jjBUhIVGJx\knESf_{aTgzj_jjBUnEP :xjtyyirjzEzepNgbxDUbxhPnbeHRFKI808kmGlJZ14t98TK4#G802Z!F!c2%102F12!10203410 DB08200 (1R)-MENTHYL HEXYL PHOSPHONATE GROUP small molecule 304.4052 solid Cholinesterase BE0002180 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P06276 Cholinesterase 3q26.1-q26.2 Human blood microparticlemembraneextracellular regionnuclear envelope lumenendoplasmic reticulum lumencatalytic activitycholinesterase activityacetylcholinesterase activityenzyme bindingbeta-amyloid bindingidentical protein bindingcholine bindingcellular protein metabolic processresponse to alkaloidnegative regulation of cell proliferationnegative regulation of synaptic transmissioncholine metabolic processresponse to glucocorticoidcocaine metabolic processneuroblast differentiationresponse to druglearningresponse to folic acidsynaptic transmissionacetylcholine catabolic process Identical protein binding Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters. 44698099444671394197MPA PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Menthane monoterpenoids Hydrocarbon derivativesMonocyclic monoterpenoidsOrganic phosphonic acidsOrganooxygen compoundsPhosphonic acid esters Aliphatic homomonocyclic compoundHydrocarbon derivativeMenthane monoterpenoidMonocyclic monoterpenoidOrganooxygen compoundOrganophosphonic acidOrganophosphonic acid derivativeOrganophosphorus compoundPhosphonic acid ester fbeAb@HHpCprRSYQJIJIIfBuUUUUUQ@TTHyPX`@ MPA [H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@@]([H])(C1)O[P@](O)(=O)CCCCCC InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m1/s1 WAVIZOVSJOXCKT-OWCLPIDISA-N C16H33O3P 1.9272195527797429 46.53 84.04369999999999 !B[\BbHa}mpJH@oy`Bw_Xa}`BH[\BmpK~_x`BmpJH@k_}bOvH__x@mpJH@h`B`BH_x@ ;vzvUzxpjxYqvzUzCnbOPzaB9UEnSAhMrX7C2jIQpQdtzV63qc_iKnh08WdPFLWc5xa0HIdVCU5FFI1NY0G0 DB08170 (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE small molecule 408.426 solid Matrilysin BE0003690 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P09237 Matrilysin 11q21-q22 Human extracellular regionextracellular spacecell surfaceextracellular exosomeproteinaceous extracellular matrixzinc ion bindingmetalloendopeptidase activityheparin bindingcellular response to mechanical stimulusdefense response to Gram-positive bacteriumcollagen catabolic processantibacterial peptide biosynthetic processextracellular matrix disassemblyantibacterial peptide secretionproteolysisextracellular matrix organizationresponse to nutrient levelsdefense response to Gram-negative bacteriumresponse to drugagingmaternal process involved in female pregnancyregulation of cell proliferationestrous cycle Zinc ion binding Degrades casein, gelatins of types I, III, IV, and V, and fibronectin. Activates procollagenase. 159426519944464113085320MDW PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Tetrahydroisoquinolines This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Tetrahydroisoquinolines Alkyl aryl ethersAnisolesAzacyclic compoundsBenzenesulfonamidesCarbonyl compoundsHydrocarbon derivativesHydroxamic acidsMethoxybenzenesMethoxyphenolsOrganonitrogen compoundsSulfonamidesSulfonyls Alkyl aryl etherAnisoleAromatic heteropolycyclic compoundAzacycleBenzenesulfonamideBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid derivativeEtherHydrocarbon derivativeHydroxamic acidMethoxybenzeneMethoxyphenolMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPhenol etherSulfonamideSulfonic acid derivativeSulfonylTetrahydroisoquinoline fcoQr@LQ``MVcV@HrRPqQQIJJ[KIKIZ]YI^kUAT@LAQUPPiP@ MDW [H][C@]1(N(CCC2=CC(O)=C(OC)C=C12)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1 AYFCYVLVRYQGME-QGZVFWFLSA-N C18H20N2O7S 9.866110506886965 8.641231706392265 -4.570204648524618 125.39999999999999 100.25550000000001 !Bg~w_Xa}g~w@h`Bg~H[_}mwvw@ xPkM0LVm8@0k!C4VN1WVB#J0F23#4F0V80208k86kF!80F1#V01V022#4D!X04608F$82010 DB08264 (1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene small molecule 162.1852 solid (1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene is a solid. This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Known drug targets of (1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene include naphthalene 1,2-dioxygenase subunit beta and naphthalene 1,2-dioxygenase subunit alpha. Naphthalene 1,2-dioxygenase subunit alphaNaphthalene 1,2-dioxygenase subunit beta BE0004259BE0004260 Pseudomonas putidaPseudomonas putida Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P0A110P0A112 Naphthalene 1,2-dioxygenase subunit alphaNaphthalene 1,2-dioxygenase subunit beta Pseudomonas putidaPseudomonas putida naphthalene 1,2-dioxygenase activityaromatic compound catabolic process Naphthalene 1,2-dioxygenase activityNaphthalene 1,2-dioxygenase activity Component of the naphthalene dioxygenase (NDO) multicomponent enzyme system which catalyzes the incorporation of both atoms of molecular oxygen into naphthalene to form cis-naphthalene dihydrodiol.Component of the naphthalene dioxygenase (NDO) multicomponent enzyme system which catalyzes the incorporation of both atoms of molecular oxygen into naphthalene to form cis-naphthalene dihydrodiol. The beta subunit may be responsible for the substrate specificity of the enzyme. 4434344029499444735389268NDH ChEBIPubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Naphthalenes This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Naphthalenes 1,2-diolsHydrocarbon derivativesSecondary alcohols 1,2-diolAlcoholAromatic homopolycyclic compoundHydrocarbon derivativeNaphthaleneOrganooxygen compoundSecondary alcohol dclD@@[HhhhhkpkmPU@HdTXP@ NDH [H][C@]1(O)C=CC2=C(C=CC=C2)[C@@]1([H])O InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 QPUHWUSUBHNZCG-VHSXEESVSA-N C10H10O2 14.72139267788548 13.200535653234656 -3.3681565168836514 40.46 47.37980000000002 !B@k]}bH`BmwvH_x@g~H@h`BmwvH__x@mpK~_yb@K~@K]}bOvH[\Bmwvw@` ;vzfzUrxyjQTAuU7SOQfJdrOcb_kN7Pdk@@MFDH13VcC@7L028HaJN8A40V08H0R8F40F8c!20V0c81V0k0 DB08287 (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE small molecule 354.464 solid Cathepsin K BE0003417 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P43235 Cathepsin K 1q21 Human lysosomeendolysosome lumenextracellular regionextracellular spacecysteine-type peptidase activityfibronectin bindingproteoglycan bindingcollagen bindingcysteine-type endopeptidase activitypositive regulation of protein targeting to mitochondrioninnate immune responseproteolysis involved in cellular protein catabolic processcollagen catabolic processregulation of mitophagyextracellular matrix disassemblyextracellular matrix organizationproteolysisintramembranous ossificationbone resorptiontoll-like receptor signaling pathway Proteoglycan binding Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an important role in extracellular matrix degradation. 118409709944475810015473NOQ PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Anisoles Alkyl aryl ethersCarbonyl compoundsHydrocarbon derivativesMethoxybenzenesMonoalkylaminesSecondary carboxylic acid amidesSulfones Alkyl aryl etherAmineAnisoleAromatic homomonocyclic compoundCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeEtherHydrocarbon derivativeMethoxybenzeneOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPrimary aliphatic aminePrimary amineSecondary carboxylic acid amideSulfoneSulfonyl fasPR@D}``LPAFRRFIIQZIJKXjQoYV``hjfjhd\hTP@ NOQ [H][C@@]1(CS(=O)(=O)C2=CC=C(OC)C=C2)CCCC[C@@]1([H])C(=O)NCCN InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1 QTGNVZPFJQOWFL-XJKSGUPXSA-N C17H26N2O4S 14.958258634480046 8.763409606537746 98.49 93.09539999999997 !BGvVDJvT_YrplYw~`AgTuMgb@H_Fox@b@Jw@ox@`Bw@` :rUvUruUUuItyoHVn_PKE30uF_9qNk0s11@k1G84J1V9241012J0JX8224F0V#4!4$8!20V#X0G0 DB06984 (1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL small molecule 269.36 solid Alpha-mannosidase 2 BE0003505 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q16706 Alpha-mannosidase 2 Human integral component of membranecis-Golgi networkextracellular exosomeGolgi membranemembranemannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase activityzinc ion bindingcarbohydrate bindinghydrolase activity, hydrolyzing N-glycosyl compoundsprotein deglycosylationin utero embryonic developmentcellular protein metabolic processmannose metabolic processN-glycan processingpost-translational protein modificationpositive regulation of neurogenesisprotein N-linked glycosylation via asparagineretina morphogenesis in camera-type eyemitochondrion organizationvacuole organizationliver developmentrespiratory gaseous exchangelung alveolus development Zinc ion binding Catalyzes the first committed step in the biosynthesis of complex N-glycans. It controls conversion of high mannose to complex N-glycans; the final hydrolytic step in the N-glycan maturation pathway. 69146129944345552904922SK PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives This compound belongs to the class of organic compounds known as aminocyclitols and derivatives. These are cyclitols with at least one hydroxyl group replace by an amino group. Aminocyclitols and derivatives 1,2-aminoalcohols1,2-diolsAralkylaminesBenzylaminesCyclopentanolsDialkylaminesDialkylthioethersHydrocarbon derivativesPhenylmethylaminesSulfenyl compounds 1,2-aminoalcohol1,2-diolAmineAminocyclitol derivativeAralkylamineAromatic homomonocyclic compoundBenzenoidBenzylamineCyclopentanolDialkylthioetherHydrocarbon derivativeMonocyclic benzene moietyOrganonitrogen compoundOrganosulfur compoundPhenylmethylaminePolyolSecondary alcoholSecondary aliphatic amineSecondary amineSulfenyl compoundThioether fdyab@NTeh@PeMsZJlDFMUUUP@QREFBBTLhDP@ 2SK [H][C@@]1(O)[C@]([H])(O)[C@]([H])(NCC2=CC=CC=C2)[C@@]([H])(SC)[C@]1([H])O InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1 CHTYSDQNKZIWBZ-ZOLYEBIHSA-N C13H19NO3S 13.973095268091626 12.87714138889869 8.246243975458283 72.72 71.71820000000002 !BGvUgKFT_YuMeMgot{Rs|wPTv]SY{}NKAcRsp ;jzjzDrUyzQUSsjExeQYJdUOsbssJ5Hv08QMJDN8bZs52baaV0N!40n0Z1G8A0J8F08JN!F!X@V0Vb0I0 DB07850 (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid small molecule 227.283 solid Beta-lactamase BE0001358 Escherichia coli (strain K12) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P00811 Beta-lactamase Escherichia coli (strain K12) outer membrane-bounded periplasmic spacebeta-lactamase activityresponse to antibioticantibiotic catabolic process Beta-lactamase activity This protein is a serine beta-lactamase with a substrate specificity for cephalosporins. 97666699444321846438GTC PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Azoles Triazoles This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms. Triazoles Azacyclic compoundsCarbonyl compoundsCarboxylic acidsHeteroaromatic compoundsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganonitrogen compoundsOrganosulfur compounds 1,2,4-triazoleAromatic heteromonocyclic compoundAzacycleCarbonyl groupCarboxylic acidCarboxylic acid derivativeHeteroaromatic compoundHydrocarbon derivativeMonocarboxylic acid or derivativesOrganonitrogen compoundOrganooxygen compoundOrganosulfur compound foApb@DXHZp@aIevYYISSfjjjZYCJNT@@ GTC [H][C@]1(CCCC[C@]1([H])C1=NNC(=S)N1)C(O)=O InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1 DYLXWYPNDHPRPQ-NTSWFWBYSA-N C9H13N3O2S 7.876173800461689 4.514686931582432 -2.401221303467427 73.72 58.5986 !BtmCOtmCMtmCPs\RtmCOtmKPs}KPs\RLXCOtf\lYQ|BbF]SUHPkaG~Gqj{Jq|Zf\@_FhQTf\BYpA|ZaERDU@ xvojcyqXbDue9ch!Anc0h_0qGFV@w0108FKkN024BGVJ0NB8kVE$F02!V202#1P1,2c10 DB07530 (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol small molecule 482.4995 solid Nuclear receptor coactivator 1Vitamin D3 receptor BE0003728BE0000779 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 Q15788P11473 Nuclear receptor coactivator 1Vitamin D3 receptor 2p2312q13.11 HumanHuman nucleoplasmnuclear chromatincytoplasmneuron projectiontranscription coactivator activityligand-dependent nuclear receptor bindinghistone acetyltransferase activityRNA polymerase II regulatory region DNA bindingandrogen receptor bindingRNA polymerase II transcription coactivator activityligand-dependent nuclear receptor transcription coactivator activitynuclear hormone receptor bindingchromatin bindingenzyme bindingprotein N-terminus bindinghippocampus developmentestrous cyclesmall molecule metabolic processcerebellum developmentmale mating behaviorresponse to retinoic acidcellular response to Thyroglobulin triiodothyroninepositive regulation of neuron differentiationpositive regulation of female receptivitytranscription, DNA-templatedpositive regulation of apoptotic processmale gonad developmentpositive regulation of transcription, DNA-templatedlabyrinthine layer morphogenesiscerebral cortex developmentresponse to estradiolregulation of thyroid hormone mediated signaling pathwayintracellular receptor signaling pathwaypositive regulation of transcription from RNA polymerase II promoterhistone H4 acetylationhypothalamus developmentandrogen receptor signaling pathwaypositive regulation of transcription from RNA polymerase II promoter by galactoseresponse to progesteronechromatin organizationcellular response to hormone stimulusregulation of cellular response to drugbile acid metabolic processlactationcellular lipid metabolic processbile acid and bile salt transportRNA polymerase II transcription factor complexnucleoplasmnucleusreceptor complexzinc ion bindingcalcitriol bindingsteroid hormone receptor activitycalcitriol receptor activityDNA bindinglithocholic acid bindinglithocholic acid receptor activityretinoid X receptor bindingsequence-specific DNA bindingcell morphogenesisgene expressionintestinal absorptiontranscription initiation from RNA polymerase II promoterdecidualizationmammary gland branching involved in pregnancypositive regulation of keratinocyte differentiationcalcium ion transportnegative regulation of keratinocyte proliferationskeletal system developmentpositive regulation of vitamin D 24-hydroxylase activitysignal transductionregulation of calcidiol 1-monooxygenase activitynegative regulation of cell proliferationvitamin D receptor signaling pathwaypositive regulation of transcription from RNA polymerase II promoternegative regulation of transcription from RNA polymerase II promotercellular calcium ion homeostasispositive regulation of gene expressionnegative regulation of transcription, DNA-templatedbile acid signaling pathwaylactationpositive regulation of apoptotic process involved in mammary gland involution Transcription coactivator activityZinc ion binding Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3.Nuclear hormone receptor. Transcription factor that mediates the action of vitamin D3 by controlling the expression of hormone sensitive genes. Recruited to promoters via its interaction with BAZ1B/WSTF which mediates the interaction with acetylated histones, an essential step for VDR-promoter association. Plays a central role in calcium homeostasis. 10457944994440018633358C5D PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Iridoids and derivatives Alkyl fluoridesCyclic alcohols and derivativesCyclohexanolsFluorohydrinsHydrocarbon derivativesMonocyclic monoterpenoidsOrganofluoridesTertiary alcoholsYnones 11-noriridane monoterpenoidAlcoholAliphatic homomonocyclic compoundAlkyl fluorideAlkyl halideCyclic alcoholCyclohexanolFluorohydrinHalohydrinHydrocarbon derivativeMonocyclic monoterpenoidOrganofluorideOrganohalogen compoundOrganooxygen compoundSecondary alcoholTertiary alcoholYnone ehTPLF@JG`PIABPpdIIARPtdLbdLfTbjTbdVjRbRbRjn~jjnjjjjfZjjbGJDbCbKjHFh C5D [H][C@]1(CC[C@](C)(CCC#CC(O)(C(F)(F)F)C(F)(F)F)C1(C)C)\C=C\C=C1C[C@](O)([H])C[C@@](O)([H])C1 InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1 PCHUQQNKOFNVDU-OSXMSNBXSA-N C24H32F6O3 14.811642755307322 6.431013816764803 -2.749516939359207 60.69 115.81649999999998 !Bni]wojc]hW@@PdXZFe|[QsmKRsqFKp{[uyqM|ba :xjxyqirjuqzfxkYjriKjb4rkhyPg0o7u1Omt5LcgOsGZHc9F2G0W!4VH41FPE2kc4VG0F4JF08420806030 DB08650 (1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID small molecule 228.1987 solid Intracellular chorismate mutasePhospho-2-dehydro-3-deoxyheptonate aldolase AroG BE0004364BE0004365 Mycobacterium tuberculosisMycobacterium tuberculosis Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P64767O53512 Intracellular chorismate mutasePhospho-2-dehydro-3-deoxyheptonate aldolase AroG Mycobacterium tuberculosisMycobacterium tuberculosis (strain ATCC 25618 / H37Rv) chorismate mutase activitycatalytic activityisomerase activityintramolecular transferase activityaromatic amino acid family biosynthesisphysiological processmetabolismcellular metabolismamino acid metabolismamino acid and derivative metabolismamino acid biosynthesisplasma membranecell wallcytosolmanganese ion binding3-deoxy-7-phosphoheptulonate synthase activitygrowthprotein homooligomerizationaromatic amino acid family biosynthetic processchorismate biosynthetic process Amino acid transport and metabolismManganese ion binding Catalyzes an aldol-like condensation reaction between phosphoenolpyruvate (PEP) and D-erythrose 4-phosphate (E4P) to generate 3-deoxy-D-arabino-heptulosonate 7-phosphate (DAH7P) and inorganic phosphate. 44531499445121392988TSO PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Pyrans Pyran carboxylic acids and derivatives This compound belongs to the class of organic compounds known as pyran carboxylic acids. These are compounds containing a pyran ring which bears a carboxylic acid group. Pyran carboxylic acids Carbonyl compoundsCarboxylic acidsDialkyl ethersDicarboxylic acids and derivativesHydrocarbon derivativesOxacyclic compoundsOxanesSecondary alcohols AlcoholAliphatic heteropolycyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeDialkyl etherDicarboxylic acid or derivativesEtherHydrocarbon derivativeOrganooxygen compoundOxacycleOxanePyran carboxylic acid or derivativesSecondary alcohol f`q@p@@HuYwdfzUV~djVfjfjijIb`UDjET@@ TSA [H][C@@]1(O)C=C[C@]2(C[C@]([H])(O[C@]1([H])C2)C(O)=O)C(O)=O InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1 KRZHNRULRHECRF-JQCUSGDOSA-N C10H12O6 4.071133734943404 3.3138767037624945 -3.3135176052690554 104.06000000000002 51.190000000000005 !BUKo@ifT_KF\_YUMgms~_qh_`Bw[_}J{o@fXc|g_ieRD ;j;irzy;xscjxyUjr5ztxvucoKztG@tvGm8gxcKaTClXc9eVVlJY4s0FLhX48Z181C4BF0NV0V80i0M0 DB08110 (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID small molecule 265.305 solid Beta-lactamase BE0001430 Enterobacter cloacae Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P05364 Beta-lactamase Enterobacter cloacae outer membrane-bounded periplasmic spacebeta-lactamase activityresponse to antibioticantibiotic catabolic process Beta-lactamase activity This protein is a serine beta-lactamase with a substrate specificity for cephalosporins. 4693712599444581LK7 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha amino acids AldehydesAzacyclic compoundsCarboxylic acidsDialkyl ethersEnalsEnaminesHydrocarbon derivativesIsoindolesMonocarboxylic acids and derivativesPyrroline carboxylic acids AldehydeAliphatic heteropolycyclic compoundAlpha,beta-unsaturated aldehydeAlpha-amino acidAmineAzacycleCarbonyl groupCarboxylic acidDialkyl etherEnalEnamineEtherHydrocarbon derivativeIsoindoleIsoindole or derivativesMonocarboxylic acid or derivativesOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPyrrolinePyrroline carboxylic acidPyrroline carboxylic acid or derivatives fle`P@B@PjJS\lllnlDXKTuUTtuXYQp`QDKH LK7 [H][C@]1(NC(C(O)=O)=C2[C@]1([H])CCC[C@]2([H])OC)C(=C/C)\C=O InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1 ZYKSDPVHVMSKIL-IIHMJNQGSA-N C14H19NO4 4.272414460191126 0.8985575060502811 75.63000000000001 71.63310000000001 !Bb@JH__x@b@K~_{\Bb@JH__x@bOw~@H`Bg~H__x@bOw~_x`Bb@K~@@ xvoU8Tkm9D2m0Vh6mNWcVC52qJ0FPQ1!J20mB225BFO0kN80O2F04!V09!mH1!4R!@H4609%82010 DB07479 (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL small molecule 280.3178 solid DNA polymerase beta BE0000113 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P06746 DNA polymerase beta 8p11.2 Human spindle microtubulecytoplasmprotein complexnucleoplasmmicrotubulenucleusmetal ion bindingenzyme bindinglyase activitydamaged DNA bindingmicrotubule bindingDNA-directed DNA polymerase activitypyrimidine dimer repairresponse to gamma radiationlymph node developmentbase-excision repairspleen developmentcellular response to DNA damage stimulushomeostasis of number of cellsintrinsic apoptotic signaling pathway in response to DNA damagebase-excision repair, gap-fillingDNA-dependent DNA replicationresponse to hyperoxiasomatic hypermutation of immunoglobulin genesneuron apoptotic processsalivary gland morphogenesisDNA repairresponse to ethanolimmunoglobulin heavy chain V-D-J recombinationinflammatory responseaging Microtubule binding Repair polymerase that plays a key role in base-excision repair. Has 5'-deoxyribose-5-phosphate lyase (dRP lyase) activity that removes the 5' sugar phosphate and also acts as a DNA polymerase that adds one nucleotide to the 3' end of the arising single-nucleotide gap. Conducts 'gap-filling' DNA synthesis in a stepwise distributive fashion rather than in a processive fashion as for other DNA polymerases. 5287834994439504450129BPI PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Phenanthrenes and derivatives Phenanthrols This compound belongs to the class of organic compounds known as phenanthrols. These are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. Phenanthrols 1,2-diolsHydrocarbon derivativesNaphthalenesSecondary alcoholsTetralins 1,2-diolAlcoholAromatic homopolycyclic compoundHydrocarbon derivativeNaphthaleneOrganooxygen compoundPhenanthrolPolyolSecondary alcoholTetralin fjcA`@@LudTTTTVTlRbOIJlFNRuAQD@@A@XaQbca@@ BPI [H][C@@]1(O)CC2=C(C=CC3=C2C2=C(C=CC=C2)C=C3)[C@@]([H])(O)[C@]1([H])O InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1 WCUHTHVUZQCBTI-KBAYOESNSA-N C18H16O3 14.116566716070437 12.875923612072476 -3.257969365530193 60.69 80.67909999999999 !BFfC_f\BfJxQeGqi`UKlZXER{wyg@ibnDpJYeGuR{GvTlY|Bfg~w@eMgFfATn{]}mw@ilBfmpITnp cAMP-dependent protein kinase catalytic subunit alpha BE0003762BE0003761 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P61925P17612 cAMP-dependent protein kinase inhibitor alphacAMP-dependent protein kinase catalytic subunit alpha 8q21.1219p13.1 HumanHuman cytoplasmnucleuscAMP-dependent protein kinase inhibitor activityprotein kinase A catalytic subunit bindingnegative regulation of transcription from RNA polymerase II promoternegative regulation of cAMP-dependent protein kinase activitynegative regulation of protein import into nucleusregulation of G2/M transition of mitotic cell cyclenucleusneuromuscular junctionnucleotide-activated protein kinase complexneuron projectioncAMP-dependent protein kinase complexcentrosomeGolgi apparatusciliary basecytosolsperm midpieceextracellular exosomecalcium channel complexmitochondrionmotile ciliumnucleoplasmplasma membrane raftperinuclear region of cytoplasmprotein kinase A regulatory subunit bindingprotein kinase bindingcAMP-dependent protein kinase activityubiquitin protein ligase bindingprotein serine/threonine/tyrosine kinase activityATP bindingprotein autophosphorylationcell communication by electrical coupling involved in cardiac conductionepidermal growth factor receptor signaling pathwayintracellular signal transductiongluconeogenesisregulation of bicellular tight junction assemblyinnate immune responseregulation of cardiac muscle contractioncellular response to epinephrine stimulusmesoderm formationcalcium-mediated signaling using intracellular calcium sourcetransmembrane transportregulation of protein bindingpeptidyl-threonine phosphorylationtriglyceride catabolic processfibroblast growth factor receptor signaling pathwaynegative regulation of meiotic cell cyclesmall molecule metabolic processcellular response to glucagon stimulusneurotrophin TRK receptor signaling pathwayregulation of ryanodine-sensitive calcium-release channel activityG2/M transition of mitotic cell cyclerenal water homeostasisregulation of cellular respirationprotein phosphorylationcellular response to glucose stimulusmitotic cell cyclewater transportstimulatory C-type lectin receptor signaling pathwaysperm capacitationorganelle organizationcellular response to parathyroid hormone stimuluscarbohydrate metabolic processneural tube closureregulation of osteoblast differentiationregulation of protein processingenergy reserve metabolic processsignal transductionnegative regulation of smoothened signaling pathway involved in dorsal/ventral neural tube patterningglucose metabolic processpeptidyl-serine phosphorylationregulation of proteasomal protein catabolic processregulation of insulin secretionpositive regulation of cell cycle arrestactivation of phospholipase C activityregulation of synaptic transmission, glutamatergiccytosolic calcium ion homeostasisblood coagulationregulation of heart ratepositive regulation of protein export from nucleusactivation of protein kinase A activityregulation of cardiac muscle contraction by regulation of the release of sequestered calcium ionpositive regulation of cell proliferation Protein kinase a catalytic subunit bindingUbiquitin protein ligase binding Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains.Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation. 69146149944367552904946EA PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Pyridines and derivatives Bipyridines and oligopyridines This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Bipyridines and oligopyridines Alkyl aryl ethersAralkylaminesAzacyclic compoundsBenzenoidsHeteroaromatic compoundsHydrocarbon derivativesIndolesMonoalkylaminesNaphthyridinesSubstituted pyrroles Alkyl aryl etherAmineAralkylamineAromatic heteropolycyclic compoundAzacycleBenzenoidBipyridineEtherHeteroaromatic compoundHydrocarbon derivativeIndoleIndole or derivativesNaphthyridineOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePyrroleSubstituted pyrrole egdZH@@AIMJk`LdTRbTTQQbTRbVRpaegfUTqvuuA@TADpP@@AAAPP@@ 6EA [H][C@@](N)(COC1=C2C=CC(=NC2=CN=C1)C1=CC=NC=C1)CC1=CNC2=C1C=CC=C2 InChI=1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/t18-/m0/s1 DQIXTEDFNFZMCM-SFHVURJKSA-N C24H21N5O 17.107720192516588 9.235373596445426 89.71000000000001 114.967 !Bms~@K_}mrwK_}`BwHc|`BH_x@b@Jw@h`B`BH_[_|bOrH@k_}`C~@Hc}mrHHc| =rOztkaw_MAiEw8pXSHP0B8K9YaVBMlX5BeZ1FkO6XYV725VWZZpg8Wd1Ml0gY5We4eJ50Z1F4o61BV0F0 DB08498 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate small molecule 400.769 solid Caspase-3 BE0001162 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P42574 Caspase-3 4q34 Human cytosolnucleoplasmmembrane raftnucleusplasma membranedeath-inducing signaling complexphospholipase A2 activator activitycyclin-dependent protein serine/threonine kinase inhibitor activitypeptidase activitycysteine-type endopeptidase activity involved in execution phase of apoptosisaspartic-type endopeptidase activitycysteine-type endopeptidase activity involved in apoptotic processcysteine-type endopeptidase activityactivation of cysteine-type endopeptidase activity involved in apoptotic process by cytochrome ccell fate commitmentneurotrophin TRK receptor signaling pathwayneuron differentiationapoptotic DNA fragmentationglial cell apoptotic processpositive regulation of neuron apoptotic processresponse to hypoxianegative regulation of B cell proliferationintrinsic apoptotic signaling pathwaycellular response to DNA damage stimulusextrinsic apoptotic signaling pathwaywound healingexecution phase of apoptosisproteolysisresponse to nicotineextracellular matrix disassemblycellular component disassembly involved in execution phase of apoptosisnegative regulation of activated T cell proliferationresponse to glucoseB cell homeostasisextracellular matrix organizationresponse to glucocorticoidresponse to drugresponse to cobalt ionextrinsic apoptotic signaling pathway in absence of ligandresponse to estradiolresponse to lipopolysaccharideresponse to antibioticresponse to UVresponse to tumor necrosis factorresponse to hydrogen peroxideerythrocyte differentiationhippocampus developmentlearning or memoryregulation of cysteine-type endopeptidase activity involved in apoptotic processsensory perception of soundhippo signalingneuron apoptotic processprogrammed cell deathkeratinocyte differentiationapoptotic processnegative regulation of cyclin-dependent protein serine/threonine kinase activityresponse to amino acidresponse to X-rayheart developmentT cell homeostasisapoptotic signaling pathwaycellular response to organic cyclic compoundnegative regulation of apoptotic processplatelet formation Phospholipase a2 activator activity Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' bond. Cleaves and activates sterol regulatory element binding proteins (SREBPs) between the basic helix-loop-helix leucine zipper domain and the membrane attachment domain. Cleaves and activates caspase-6, -7 and -9. Involved in the cleavage of huntingtin. Triggers cell adhesion in sympathetic neurons through RET cleavage. 4693715599444969RXC PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives 1,4-isoquinolinediones This compound belongs to the class of organic compounds known as 1,4-isoquinolinediones. These are isoquinoline derivatives carrying a C=O group at positions 1 and 4, respectively. 1,4-isoquinolinediones 1,3-isoquinolinedionesAcetate saltsAryl chloridesAryl ketonesAzacyclic compoundsBenzyloxycarbonylsCarboxylic acid estersChlorobenzenesDicarboximidesHydrocarbon derivativesIsoquinolones and derivativesN-arylamidesOrganochloridesPhenylacetamidesSecondary carboxylic acid amidesTetrahydroisoquinolinesVinylogous amides 1,3-isoquinolinedione2,3-dihydroisoquinoline-1,4-dioneAcetate saltAromatic heteropolycyclic compoundAryl chlorideAryl halideAryl ketoneAzacycleBenzenoidBenzyloxycarbonylCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeCarboxylic acid esterChlorobenzeneDicarboximideHalobenzeneHydrocarbon derivativeIsoquinoloneKetoneMonocyclic benzene moietyN-arylamideOrganochlorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPhenylacetamideSecondary carboxylic acid amideTetrahydroisoquinolineVinylogous amide fcoPr@CKEjuY{ADYEDeCDhicEDhhXjLJOjx@Jif``ZFPh\H@@ RXC [H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC(Cl)=C1 InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1 OVSAMUIBGQSLDC-INIZCTEOSA-N C19H13ClN2O6 11.717091391871097 5.513738572109992 -7.002503561480599 118.64000000000001 99.13570000000003 !BK\Bm{_}b@JwK_}`BwK_|mw~_{_|mvw[\B :xztywznij4_Xr@XaV43EGZcV32G022$V5IoFV1F09!512F04H08!1F(4%22&14! DB08419 (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE small molecule 262.67 solid Lipase BE0003764 Burkholderia cepacia Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P22088 Lipase Burkholderia cepacia metal ion bindingtriglyceride lipase activitylipid catabolic process Triglyceride lipase activity Catalyzes the hydrolysis of triglycerides. 4693714999444890POT PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers Alkyl aryl ethersHydrocarbon derivativesPhosphonic acid esters Alkyl aryl etherAromatic homomonocyclic compoundEtherHydrocarbon derivativeOrganooxygen compoundOrganophosphonic acid derivativeOrganophosphorus compoundPhenol etherPhosphonic acid ester f`aAa@DXDBHaxIM_J|j{tuUT@@bEEJ@@ POT [H][C@](CC)(COC1=CC=CC=C1)O[P@](C)(Cl)=O InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1 YEIXDWIEYXZUBR-MGPLVRAMSA-N C11H16ClO3P -4.851898084960938 35.53 64.72700000000002 !BYQ}Tn}~YYQ|_YRqgg~w@eMgmvw_[_| zvuz2rtl8P#J7428VWVO$F1c3#HFVK0X#FG60F10@1!44Jk2!14Y10102180J#1!4!7X0lV DB08649 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL small molecule 176.2151 solid Aralkylamine dehydrogenase light chain BE0004362 Alcaligenes faecalis Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P84887 Aralkylamine dehydrogenase light chain Alcaligenes faecalis Aralkylamine dehydrogenase (azurin) activity Oxidizes primary aromatic amines and, more slowly, some long-chain aliphatic amines, but not methylamine or ethylamine. Uses azurin as an electron acceptor to transfer electrons from the reduced tryptophylquinone cofactor. 208461139944512020163058TSC PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoles Azacyclic compoundsBenzenoidsHemiaminalsHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesOrganooxygen compoundsSubstituted pyrroles AlkanolamineAmineAromatic heteropolycyclic compoundAzacycleBenzenoidHemiaminalHeteroaromatic compoundHydrocarbon derivativeIndoleOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePyrroleSubstituted pyrrole dk]H@DdDfvYWz]NjdHBHb`@ TSC [H][C@](N)(O)CC1=CNC2=CC=CC=C12 InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1 WNWJSYYPDDQIQV-JTQLQIEISA-N C10H12N2O 17.182624120708738 14.15447978149258 8.922919618418248 62.04 51.51320000000001 !BKF^@SlwOtm@lYrqgXc@ilwOUHQN`Bqgf\BHHQTGqk~@Hc}f\BYpHc|g|_FgvwK\ :Uvzv;RzyvytzSUOtxOvTrSPrir4SgMz2Cf0YGTp@DJ5CH3S9Gh6toE4Xn0FV15DXo4F31JBFFVFV050NV0 DB08244 (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE small molecule 354.3931 solid Kinesin-like protein KIF11 BE0001852 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P52732 Kinesin-like protein KIF11 10q24.1 Human cytoplasmmembranespindle polemicrotubulekinesin complexspindlecytosolprotein kinase bindingprotein complex bindingATP bindingATP-dependent microtubule motor activity, plus-end-directedmicrotubule motor activitymitotic nuclear divisionmitotic spindle organizationantigen processing and presentation of exogenous peptide antigen via MHC class IImitotic centrosome separationspindle organizationchromosome segregationmicrotubule-based movementblood coagulationcell divisionmitotic spindle assemblyregulation of mitotic centrosome separation Protein kinase binding Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays. 6102824994447154810325N4T PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Aryl fluoridesAzacyclic compoundsCarbonyl compoundsFluorobenzenesHydrocarbon derivativesMonoalkylaminesOrganofluoridesPhenylpyrrolinesPyrrolesTertiary aminesTertiary carboxylic acid amides 2-phenylpyrrolineAlpha-amino acid amideAmineAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleBenzenoidCarbonyl groupCarboxamide groupFluorobenzeneHalobenzeneHydrocarbon derivativeMonocyclic benzene moietyOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePyrrolePyrrolineTertiary amineTertiary carboxylic acid amide fewQA@MUbBPMHYEEDhldehhehcFRUhoQs``XjhFBbbIBjDd@@ N4T [H][C@](N)(C1CC1)C(=O)N1CC(=C[C@@]1([H])C1=CC=CC=C1)C1=CC(F)=CC=C1F InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1 VCOUEHUEFUDZIS-PMACEKPBSA-N C21H20F2N2O 8.489478638507917 46.33 96.7485 !B@Oyoy`Bw_[\Bb@Jw@oy`C~@GvwilBwK]}bGvH@ox@b@Jw@ox@`Bw@ox@bOp ;vQtNrdZEoVqfPIoGWHAIVX01M3k9241G!4HeLGWF9ds241204yJNB!WF080Vc&d_12#l!Y4G0 DB07713 (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID small molecule 399.398 solid Neutrophil collagenase BE0001182 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P22894 Neutrophil collagenase 11q22.3 Human proteinaceous extracellular matrixextracellular regionextracellular spacezinc ion bindingcalcium ion bindingserine-type endopeptidase activitymetalloendopeptidase activityextracellular matrix organizationendodermal cell differentiationproteolysiscollagen catabolic processextracellular matrix disassembly Zinc ion binding Can degrade fibrillar type I, II, and III collagens. 6540261994441845022660EIN PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and derivatives Alkyl aryl ethersAminosulfonyl compoundsAnisolesBenzenesulfonamidesHydrocarbon derivativesMethoxybenzenesOrganic phosphonic acidsOrganonitrogen compoundsSulfonamides Alkyl aryl etherAminosulfonyl compoundAnisoleAromatic homomonocyclic compoundBenzenesulfonamideBiphenylEtherHydrocarbon derivativeMethoxybenzeneOrganonitrogen compoundOrganooxygen compoundOrganophosphonic acidOrganophosphonic acid derivativeOrganophosphorus compoundOrganosulfur compoundPhenol etherSulfonamideSulfonic acid derivativeSulfonyl fe{`q@LPPZsa`BA^AQDPRPdHbQBP`iBHfIjK^kTE@uQ@APPhP@ EIN [H][C@@](NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)(C(C)C)P(O)(O)=O InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1 BZVYQWLRCHLAGK-KRWDZBQOSA-N C17H22NO6PS 8.011197601306716 1.4801571641538018 -4.8260993101224035 112.93 98.92279999999998 !BFfC_f\BfJxQeGqi`FfATn}~YJxPkaFT_wyd_YRqgJxS~_{\BTv\ZXM~Ymvw_RnDJxRwM~Y cAMP-dependent protein kinase inhibitor alpha BE0003761BE0003762 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P17612P61925 cAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha 19p13.18q21.12 HumanHuman nucleusneuromuscular junctionnucleotide-activated protein kinase complexneuron projectioncAMP-dependent protein kinase complexcentrosomeGolgi apparatusciliary basecytosolsperm midpieceextracellular exosomecalcium channel complexmitochondrionmotile ciliumnucleoplasmplasma membrane raftperinuclear region of cytoplasmprotein kinase A regulatory subunit bindingprotein kinase bindingcAMP-dependent protein kinase activityubiquitin protein ligase bindingprotein serine/threonine/tyrosine kinase activityATP bindingprotein autophosphorylationcell communication by electrical coupling involved in cardiac conductionepidermal growth factor receptor signaling pathwayintracellular signal transductiongluconeogenesisregulation of bicellular tight junction assemblyinnate immune responseregulation of cardiac muscle contractioncellular response to epinephrine stimulusmesoderm formationcalcium-mediated signaling using intracellular calcium sourcetransmembrane transportregulation of protein bindingpeptidyl-threonine phosphorylationtriglyceride catabolic processfibroblast growth factor receptor signaling pathwaynegative regulation of meiotic cell cyclesmall molecule metabolic processcellular response to glucagon stimulusneurotrophin TRK receptor signaling pathwayregulation of ryanodine-sensitive calcium-release channel activityG2/M transition of mitotic cell cyclerenal water homeostasisregulation of cellular respirationprotein phosphorylationcellular response to glucose stimulusmitotic cell cyclewater transportstimulatory C-type lectin receptor signaling pathwaysperm capacitationorganelle organizationcellular response to parathyroid hormone stimuluscarbohydrate metabolic processneural tube closureregulation of osteoblast differentiationregulation of protein processingenergy reserve metabolic processsignal transductionnegative regulation of smoothened signaling pathway involved in dorsal/ventral neural tube patterningglucose metabolic processpeptidyl-serine phosphorylationregulation of proteasomal protein catabolic processregulation of insulin secretionpositive regulation of cell cycle arrestactivation of phospholipase C activityregulation of synaptic transmission, glutamatergiccytosolic calcium ion homeostasisblood coagulationregulation of heart ratepositive regulation of protein export from nucleusactivation of protein kinase A activityregulation of cardiac muscle contraction by regulation of the release of sequestered calcium ionpositive regulation of cell proliferationcytoplasmnucleuscAMP-dependent protein kinase inhibitor activityprotein kinase A catalytic subunit bindingnegative regulation of transcription from RNA polymerase II promoternegative regulation of cAMP-dependent protein kinase activitynegative regulation of protein import into nucleusregulation of G2/M transition of mitotic cell cycle Ubiquitin protein ligase bindingProtein kinase a catalytic subunit binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation.Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains. 69146139944357852904934EA PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoles Alkyl aryl ethersAralkylaminesAzacyclic compoundsBenzenoidsHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesPyridines and derivativesSubstituted pyrroles Alkyl aryl etherAmineAralkylamineAromatic heteropolycyclic compoundAzacycleBenzenoidEtherHeteroaromatic compoundHydrocarbon derivativeIndoleOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePyridinePyrroleSubstituted pyrrole fcI@@FBslBTrkK{KKKk|UGOUswPPTTsA@@@PPhQ@t@ 4EA [H][C@@](N)(COC1=CN=CC(\C=C\C2=CC=NC=C2)=C1)CC1=CNC2=C1C=CC=C2 InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1 SGHXFHRRWFLILP-XJDXJNMNSA-N C23H22N4O 17.10772023781099 9.235441638397388 76.82 111.73629999999996 !BFfC_f\BfJxQeGqi`FfATn}~YJxPkaFT_wydZXA}eKF\kaBnDg~wEMgFfC_f[]}mtkaBnDmpK_fP ;UfQsvAiaX5qPDn8k9XO1mgZ0WtAW0V2H070Y01gFF605W4Q3V04X0cH!103$@V4V480V108F0F5!VF DB06959 (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE small molecule 394.4684 solid cAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha BE0003761BE0003762 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P17612P61925 cAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha 19p13.18q21.12 HumanHuman nucleusneuromuscular junctionnucleotide-activated protein kinase complexneuron projectioncAMP-dependent protein kinase complexcentrosomeGolgi apparatusciliary basecytosolsperm midpieceextracellular exosomecalcium channel complexmitochondrionmotile ciliumnucleoplasmplasma membrane raftperinuclear region of cytoplasmprotein kinase A regulatory subunit bindingprotein kinase bindingcAMP-dependent protein kinase activityubiquitin protein ligase bindingprotein serine/threonine/tyrosine kinase activityATP bindingprotein autophosphorylationcell communication by electrical coupling involved in cardiac conductionepidermal growth factor receptor signaling pathwayintracellular signal transductiongluconeogenesisregulation of bicellular tight junction assemblyinnate immune responseregulation of cardiac muscle contractioncellular response to epinephrine stimulusmesoderm formationcalcium-mediated signaling using intracellular calcium sourcetransmembrane transportregulation of protein bindingpeptidyl-threonine phosphorylationtriglyceride catabolic processfibroblast growth factor receptor signaling pathwaynegative regulation of meiotic cell cyclesmall molecule metabolic processcellular response to glucagon stimulusneurotrophin TRK receptor signaling pathwayregulation of ryanodine-sensitive calcium-release channel activityG2/M transition of mitotic cell cyclerenal water homeostasisregulation of cellular respirationprotein phosphorylationcellular response to glucose stimulusmitotic cell cyclewater transportstimulatory C-type lectin receptor signaling pathwaysperm capacitationorganelle organizationcellular response to parathyroid hormone stimuluscarbohydrate metabolic processneural tube closureregulation of osteoblast differentiationregulation of protein processingenergy reserve metabolic processsignal transductionnegative regulation of smoothened signaling pathway involved in dorsal/ventral neural tube patterningglucose metabolic processpeptidyl-serine phosphorylationregulation of proteasomal protein catabolic processregulation of insulin secretionpositive regulation of cell cycle arrestactivation of phospholipase C activityregulation of synaptic transmission, glutamatergiccytosolic calcium ion homeostasisblood coagulationregulation of heart ratepositive regulation of protein export from nucleusactivation of protein kinase A activityregulation of cardiac muscle contraction by regulation of the release of sequestered calcium ionpositive regulation of cell proliferationcytoplasmnucleuscAMP-dependent protein kinase inhibitor activityprotein kinase A catalytic subunit bindingnegative regulation of transcription from RNA polymerase II promoternegative regulation of cAMP-dependent protein kinase activitynegative regulation of protein import into nucleusregulation of G2/M transition of mitotic cell cycle Ubiquitin protein ligase bindingProtein kinase a catalytic subunit binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation.Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains. 46937039994434302EA PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and derivatives Alkyl aryl ethersAralkylaminesAzacyclic compoundsBenzenoidsHeteroaromatic compoundsHydrocarbon derivativesIminesIndolesMonoalkylaminesPropargyl-type 1,3-dipolar organic compoundsPyridines and derivatives Alkyl aryl etherAmineAralkylamineAromatic heteropolycyclic compoundAzacycleBenzenoidEtherHeteroaromatic compoundHydrocarbon derivativeImineIndoleIndole or derivativesIsoquinolineOrganic 1,3-dipolar compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePropargyl-type 1,3-dipolar organic compoundPyridine egdRH@@FAJk`DieVWyeY[]_aQIkJjX{Zz``hhJ@D@@@`PhHLh@@ 2EA [H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=C(C=C1)C=NC=C2)C[C@@]1([H])C=NC2=C1C=CC=C2 InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21-,22-/m0/s1 BUCZDJYEOAQTHL-VXKWHMMOSA-N C25H22N4O 13.736662126728671 9.5295691788611 73.39 119.38449999999999 !Bf]|_YXPkYrqeGyg_XAk~@F]S_xlYqaSFfC~@LwOFBp@` :UfzvzirS:vyttEbSPUXxCKQjzXoJSvWg@@q1YR662c465H0F4FO0W0E42m!V04@kF0F90R0k0V0c010VV0 DB07356 (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE small molecule 249.3519 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 40697118409179944382710015422AIA ChEBIPubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Azacyclic compoundsCarbonyl compoundsHydrocarbon derivativesMonoalkylaminesN-acylpyrrolidinesTertiary aminesTertiary carboxylic acid amides Aliphatic heteromonocyclic compoundAlpha-amino acid amideAmineAzacycleCarbonyl groupCarboxamide groupHydrocarbon derivativeN-acylpyrrolidineOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePyrrolidineTertiary amineTertiary carboxylic acid amide fdyq@@DL|CHhhhhihbeIPXmUUUWUVLTDhiP@ AIA [H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#C InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1 XYVMJMYCUZCIPB-AVGNSLFASA-N C14H23N3O 9.256474114483312 72.35 70.91969999999999 !Bf]|_YXPkYrqeGyg_XAk~@F]S_xlYqaSFfC~@LwOFBp@ox@ :UfzvzirS:vyttEbSPUXxCKQjzXoJSvWg@@q1YR662c465H0F4FO0W0E42m!V04@kF0F90R0k0V0c010VV0 DB06880 (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE small molecule 263.3785 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 396371184090499443351100154091AD ChEBIPubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Azacyclic compoundsCarbonyl compoundsHydrocarbon derivativesMonoalkylaminesN-acylpyrrolidinesTertiary aminesTertiary carboxylic acid amides Aliphatic heteromonocyclic compoundAlpha-amino acid amideAmineAzacycleCarbonyl groupCarboxamide groupHydrocarbon derivativeN-acylpyrrolidineOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePyrrolidineTertiary amineTertiary carboxylic acid amide fleq@@DL|CHhhhhihbdiJCEjjjjzjlXhIQR`@ 1AD [H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#CC InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1 RIKCMKYTGBHVSX-IHRRRGAJSA-N C15H25N3O 9.256474075333399 72.35 76.42049999999999 !BbOvHOybOvwXc}bOs~_ybOvwXc}g~_xc}mvwOy`BwXc}bOrwOyg~HP =rOztkaw_MAiEw8pXSHP0B8K9YZVBMlX5BeZ1FkO6XYV725VWZZpg8Wd1Ml0gW5We4eJ50Z1F4o41BV0F0 DB08497 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate small molecule 366.3243 solid Caspase-3 BE0001162 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P42574 Caspase-3 4q34 Human cytosolnucleoplasmmembrane raftnucleusplasma membranedeath-inducing signaling complexphospholipase A2 activator activitycyclin-dependent protein serine/threonine kinase inhibitor activitypeptidase activitycysteine-type endopeptidase activity involved in execution phase of apoptosisaspartic-type endopeptidase activitycysteine-type endopeptidase activity involved in apoptotic processcysteine-type endopeptidase activityactivation of cysteine-type endopeptidase activity involved in apoptotic process by cytochrome ccell fate commitmentneurotrophin TRK receptor signaling pathwayneuron differentiationapoptotic DNA fragmentationglial cell apoptotic processpositive regulation of neuron apoptotic processresponse to hypoxianegative regulation of B cell proliferationintrinsic apoptotic signaling pathwaycellular response to DNA damage stimulusextrinsic apoptotic signaling pathwaywound healingexecution phase of apoptosisproteolysisresponse to nicotineextracellular matrix disassemblycellular component disassembly involved in execution phase of apoptosisnegative regulation of activated T cell proliferationresponse to glucoseB cell homeostasisextracellular matrix organizationresponse to glucocorticoidresponse to drugresponse to cobalt ionextrinsic apoptotic signaling pathway in absence of ligandresponse to estradiolresponse to lipopolysaccharideresponse to antibioticresponse to UVresponse to tumor necrosis factorresponse to hydrogen peroxideerythrocyte differentiationhippocampus developmentlearning or memoryregulation of cysteine-type endopeptidase activity involved in apoptotic processsensory perception of soundhippo signalingneuron apoptotic processprogrammed cell deathkeratinocyte differentiationapoptotic processnegative regulation of cyclin-dependent protein serine/threonine kinase activityresponse to amino acidresponse to X-rayheart developmentT cell homeostasisapoptotic signaling pathwaycellular response to organic cyclic compoundnegative regulation of apoptotic processplatelet formation Phospholipase a2 activator activity Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' bond. Cleaves and activates sterol regulatory element binding proteins (SREBPs) between the basic helix-loop-helix leucine zipper domain and the membrane attachment domain. Cleaves and activates caspase-6, -7 and -9. Involved in the cleavage of huntingtin. Triggers cell adhesion in sympathetic neurons through RET cleavage. 2488348699444968RXB PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives 1,4-isoquinolinediones This compound belongs to the class of organic compounds known as 1,4-isoquinolinediones. These are isoquinoline derivatives carrying a C=O group at positions 1 and 4, respectively. 1,4-isoquinolinediones 1,3-isoquinolinedionesAcetate saltsAryl ketonesAzacyclic compoundsBenzyloxycarbonylsCarboxylic acid estersDicarboximidesHydrocarbon derivativesIsoquinolones and derivativesN-arylamidesPhenylacetamidesSecondary carboxylic acid amidesTetrahydroisoquinolinesVinylogous amides 1,3-isoquinolinedione2,3-dihydroisoquinoline-1,4-dioneAcetate saltAromatic heteropolycyclic compoundAryl ketoneAzacycleBenzenoidBenzyloxycarbonylCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeCarboxylic acid esterDicarboximideHydrocarbon derivativeIsoquinoloneKetoneMonocyclic benzene moietyN-arylamideOrganonitrogen compoundOrganooxygen compoundPhenylacetamideSecondary carboxylic acid amideTetrahydroisoquinolineVinylogous amide fmwPp@DZASghmrJIQSYQHsQJJIE`cVfmjY``fjA`@HAh@@ RXB [H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC=C1 InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1 NKBDSMREMMRFSI-INIZCTEOSA-N C19H14N2O6 11.717113413510697 5.513738575193049 -7.002492129914741 118.64000000000001 94.33090000000004 !BkSAOkSBRdd|W[F`SSztpda]ldW~n@F`SSzuOkSBRdW|W[IESzuhDt~mEvrQ_t~mSztW[IESztW[@ :xjxyyirbzEzfpsibg6UbwhdYb@08FpI!80rRp0V3JkC!p02N21802Z#V4V4%4$2V02#3410 DB07349 (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE small molecule 455.4569 solid Respiratory nitrate reductase 1 alpha chainRespiratory nitrate reductase 1 beta chainRespiratory nitrate reductase 1 gamma chainAquaporin Z BE0003815BE0003816BE0003817BE0003818 Escherichia coli (strain K12)Escherichia coli (strain K12)Escherichia coli (strain K12)Escherichia coli (strain K12) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235105922351059223510592235 P09152P11349P11350P60844 Respiratory nitrate reductase 1 alpha chainRespiratory nitrate reductase 1 beta chainRespiratory nitrate reductase 1 gamma chainAquaporin Z Escherichia coli (strain K12)Escherichia coli (strain K12)Escherichia coli (strain K12)Escherichia coli (strain K12) intrinsic component of the cytoplasmic side of the plasma membranemembraneNarGHI complexintrinsic component of membranemolybdopterin cofactor bindingNADH dehydrogenase activitymolybdenum ion bindingelectron carrier activitynitrate reductase activity4 iron, 4 sulfur cluster bindingnitrate metabolic processanaerobic respirationnitrate assimilationintrinsic component of membraneintrinsic component of the cytoplasmic side of the plasma membranecytoplasmNarGHI complexmembrane3 iron, 4 sulfur cluster bindingoxidoreductase activitymetal ion bindingelectron carrier activitynitrate reductase activity4 iron, 4 sulfur cluster bindingnitrate metabolic processanaerobic respirationnitrate assimilationNarGHI complexplasma membranenitrate reductase complexintegral component of plasma membraneheme bindingmetal ion bindingelectron carrier activitynitrate reductase activityanaerobic electron transport chainanaerobic respirationnitrate assimilation Nitrate reductase activityOxidoreductase activityNitrate reductase activityWater channel activity The nitrate reductase enzyme complex allows E.coli to use nitrate as an electron acceptor during anaerobic growth. The alpha chain is the actual site of nitrate reduction.The nitrate reductase enzyme complex allows E.coli to use nitrate as an electron acceptor during anaerobic growth. The beta chain is an electron transfer unit containing four cysteine clusters involved in the formation of iron-sulfur centers. Electrons are transferred from the gamma chain to the molybdenum cofactor of the alpha subunit.The nitrate reductase enzyme complex allows E.coli to use nitrate as an electron acceptor during anaerobic growth. The gamma chain is a membrane-embedded heme-iron unit resembling cytochrome b, which transfers electrons from quinones to the beta subunit.Channel that permits osmotically driven movement of water in both directions. It is involved in the osmoregulation and in the maintenance of cell turgor during volume expansion in rapidly growing cells. It mediates rapid entry or exit of water in response to abrupt changes in osmolarity. 5287637994438204449965AGA PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols This compound belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. Phosphatidylglycerols 1,2-diolsCarbohydrates and carbohydrate conjugatesCarbonyl compoundsCarboxylic acid estersDialkyl phosphatesDicarboxylic acids and derivativesFatty acid estersHydrocarbon derivativesOrganic anionsOrganic phosphoric acidsPrimary alcoholsSecondary alcohols 1,2-diacylglycerophosphoglycerol1,2-diolAlcoholAliphatic acyclic compoundAlkyl phosphateCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDialkyl phosphateDicarboxylic acid or derivativesFatty acid esterFatty acylHydrocarbon derivativeOrganic anionOrganic phosphateOrganic phosphoric acid derivativeOrganooxygen compoundPhosphoric acid esterPrimary alcoholSaccharideSecondary alcohol fgw@jDHHpRVg^BTG`SlddrrTTRrbJbrRRsUUUUSTuUUXAQp`U@@ AGA [H][C@](O)(CO)CO[P@@]([O-])(=O)OC[C@@]([H])(COC(=O)CCCC)OC(=O)CCCCCCC InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1 UQSXQYRZHMGKIE-DLBZAZTESA-M C19H36O10P 13.641245576372423 1.8907737771908426 -2.9689647678483633 151.65 106.7682 !BeY~_jjj`hIVGJ{aTyg~_jjBUhIVGJx\knESf_{aTgzj_jjBUnEP :xjtyyirjzEzepNgbxDUbxhPnbeHRFKI808kmGlJZ14t98TK4#G802Z!F!c2%102F12!10203410 DB08201 (1S)-MENTHYL HEXYL PHOSPHONATE GROUP small molecule 304.4052 solid Cholinesterase BE0002180 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P06276 Cholinesterase 3q26.1-q26.2 Human blood microparticlemembraneextracellular regionnuclear envelope lumenendoplasmic reticulum lumencatalytic activitycholinesterase activityacetylcholinesterase activityenzyme bindingbeta-amyloid bindingidentical protein bindingcholine bindingcellular protein metabolic processresponse to alkaloidnegative regulation of cell proliferationnegative regulation of synaptic transmissioncholine metabolic processresponse to glucocorticoidcocaine metabolic processneuroblast differentiationresponse to druglearningresponse to folic acidsynaptic transmissionacetylcholine catabolic process Identical protein binding Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters. 44698099444672394198MPC PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Menthane monoterpenoids Hydrocarbon derivativesMonocyclic monoterpenoidsOrganic phosphonic acidsOrganooxygen compoundsPhosphonic acid esters Aliphatic homomonocyclic compoundHydrocarbon derivativeMenthane monoterpenoidMonocyclic monoterpenoidOrganooxygen compoundOrganophosphonic acidOrganophosphonic acid derivativeOrganophosphorus compoundPhosphonic acid ester fbeAb@HHpCprRSYQJIJIIfBuUUUUUQ@TTHyPX`@ MPA [H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@@]([H])(C1)O[P@](O)(=O)CCCCCC InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m1/s1 WAVIZOVSJOXCKT-OWCLPIDISA-N C16H33O3P 1.9272195527797429 46.53 84.04369999999999 !BmpJw_x@g~w@k\BbGw~@H`Bg~w@`Jw_[^HX`Bg| response to antibioticbeta-lactam antibiotic catabolic process Beta-lactamase activity 7100107994442795448167G30 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organonitrogen compounds N-arylamides This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. N-arylamides Aryl fluoridesCarbonyl compoundsCarboxylic acidsCyclopropanecarboxylic acidsFluorobenzenesHydrocarbon derivativesMonocarboxylic acids and derivativesOrganofluoridesSecondary carboxylic acid amides Aromatic homomonocyclic compoundAryl fluorideAryl halideBenzenoidCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideCarboxylic acid derivativeCyclopropanecarboxylic acidCyclopropanecarboxylic acid or derivativesFluorobenzeneHalobenzeneHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyN-arylamideOrganofluorideOrganohalogen compoundOrganooxygen compoundSecondary carboxylic acid amide fhiaa@BR|DDajPRYe^^~XHuhHHZjXdJHMP@ G30 [H][C@@]1(C[C@@]1([H])C(=O)NC1=CC(F)=CC=C1F)C(O)=O InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1 QTWGHTBKFVANGX-RQJHMYQMSA-N C11H9F2NO3 11.609602767393854 3.5241240554322126 -4.462464622850774 66.4 54.992900000000006 !BT`]maxbabY\SGQIDwCma~~jcoHPSy`P~tkkIJDGWoH@VHdRK{bqLaA ;jv:ir:jzyxOjbhyUbxCyvbEmwkxzdB@urGzRa2LtXTQLJmSFOcV2aJHLVBgHZ0J!K80NWk@Vc0VXX0G0 DB08260 (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide small molecule 332.459 solid (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide is a solid. This compound belongs to the oxepanes. These are compounds containing an oxepane ring, which is an a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. This drug targets the protein beta-glucosidase A. Beta-glucosidase A BE0001810 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q08638 Beta-glucosidase A Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) beta-glucosidase activitycellulose catabolic process Beta-glucosidase activity 2496303299444731NCW PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Oxepanes This compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Oxepanes 1,2-diolsAzacyclic compoundsHydrocarbon derivativesOrganic thiocarbonic acid derivativesOxacyclic compoundsPiperidinesSecondary alcoholsTertiary aminesThioureas 1,2-diolAlcoholAliphatic heteropolycyclic compoundAmineAzacycleHydrocarbon derivativeOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundOxacycleOxepanePiperidinePolyolSecondary alcoholTertiary amineThiocarbonic acid derivativeThiourea ff}PR@DXxYpPABSLlssj|UJsUUUUUUUTIQR`UDjKT@@ NCW [H][C@@]12CO[C@@]([H])(N1C(=S)NCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1 LFSNQOFOMJLHIW-MEBFFEOJSA-N C15H28N2O4S 13.363624536045744 12.492902967887552 -2.9778024004102526 85.19000000000001 87.502 !BmpVvjG~wClSGUz`P~tK\a~~GWoKk@ zjbDvUbeLUu2uyoFVXbPSa_4FF_9mRVJdd07kk10Z480O24G8!L01VV02LF0V!24V0F01c0N0V20V!2X0G0 DB04658 (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL small molecule 175.1824 solid Beta-glucosidase A BE0001810 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) Q08638 Beta-glucosidase A Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) beta-glucosidase activitycellulose catabolic process Beta-glucosidase activity 12443446505662CGB PubChem CompoundPubChem SubstancePDB experimental Organic compounds Alkaloids and derivatives Tropane alkaloids This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Tropane alkaloids 1,2-diolsAzacyclic compoundsCyclic alcohols and derivativesDialkylaminesHemiaminalsHydrocarbon derivativesPiperidinesPyrrolidinesSecondary alcohols 1,2-diolAlcoholAliphatic heteropolycyclic compoundAlkanolamineAmineAzacycleCyclic alcoholHemiaminalHydrocarbon derivativeOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPiperidinePolyolPyrrolidineSecondary alcoholSecondary aliphatic amineSecondary amineTropane alkaloid dcnB@DAeuIiY_h^fjjjjjIdi]I`@ O[C@H]1[C@H]2CC[C@](O)(N2)[C@@H](O)[C@@H]1O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1 FXFBVZOJVHCEDO-IBISWUOJSA-N C7H13NO4 13.075446024332724 12.129613675619893 8.572879603048014 92.95 39.071 !BbOvH@oy`BHXa}g~_xa}g~H@k_}bOvH_X`BbOvH@oybOvH_V@Zg|lYvAeFa|ZGv@ZGvT vzUvvv;S:vytUUjUuzt:yUrzibCSvjU6An07tEUyZkUjyzG3s83CYqR2m962352CV9MAHQBRGP0em118VV DB07072 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE small molecule 419.3674 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 11538992994435439713772417 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Triazolopyrazines This compound belongs to the class of organic compounds known as triazolopyrazines. These are compounds containing a triazole ring fused to a pyrazine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4. Triazolopyrazines Alkyl fluoridesAralkylaminesAryl fluoridesAzacyclic compoundsCyclohexylaminesFluorobenzenesHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesOrganofluoridesPyrazinesTrialkylaminesTriazoles 1,2,4-triazoleAlkyl fluorideAlkyl halideAmineAralkylamineAromatic heteropolycyclic compoundAryl fluorideAryl halideAzacycleAzoleBenzenoidCyclohexylamineFluorobenzeneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeMonocyclic benzene moietyOrganofluorideOrganohalogen compoundOrganonitrogen compoundPrimary aliphatic aminePrimary aminePyrazineTertiary aliphatic amineTertiary amineTriazoleTriazolopyrazine ek`Z@F@C@jfn`I@bPDdEiCZPNdDfYuygvUmvfNGOBfnahHBjjjjZjhipdhTH|h@@ 417 [H][C@@]1(CC[C@]([H])(C2=C(F)C=C(F)C(F)=C2)[C@@]([H])(N)C1)N1CCN2C(C1)=NN=C2C(F)(F)F InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1 CNKRZILQBKJWDS-WMFXKJRFSA-N C18H19F6N5 9.87301817662304 59.97 94.99070000000002 !B`Aoy@OzH_ymwvH_[\Bb@Jw__x@bGw~@OympJwH`BbOrw__x@`C~@K_|mpH membraneplasma membranebrush borderintegral component of plasma membranelactase activitytransferase activityglycosylceramidase activityresponse to nutrientresponse to ethanolresponse to starvationresponse to drugresponse to lead ionresponse to sucrosesmall molecule metabolic processcarbohydrate metabolic processpolysaccharide digestionresponse to nickel cationresponse to hypoxiaresponse to iron(II) ionresponse to estrogen Transferase activity LPH splits lactose in the small intestine. 960040846507070CGT PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives This compound belongs to the class of organic compounds known as cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. Cyclitols and derivatives 1,2-diolsBenzene and substituted derivativesCyclohexanolsHydrocarbon derivativesOrganic sulfuric acids and derivativesOrganonitrogen compoundsPrimary alcoholsSulfenyl compoundsThioethers 1,2-diolAromatic homomonocyclic compoundBenzenoidCyclitol derivativeCyclohexanolHydrocarbon derivativeMonocyclic benzene moietyOrganic sulfuric acid or derivativesOrganonitrogen compoundOrganosulfur compoundPolyolPrimary alcoholSecondary alcoholSulfenyl compoundThioether fe{`I@JPQ`gbcf@HxDYIH\hdhhhdmDbhusuZfjhJ`jJbdiiAdYVPh` OC[C@H]1C[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1 LZDZCEOFJWRJIA-GGASBGQWSA-N C15H21NO8S2 12.94989954389435 -3.417562512542087 0.07156871538059895 156.88 93.81950000000002 !Bms~@K_}mpJH@oymrw__x@mvw@k]}mpJw_[\Bmwvw@k]}mpH :rjvzrerUmvvyxFXfhuJhb5wPoOusoKdl12mR12BBLROXT10keN20VWJ24F0kL5040JG80O4B!20V#X0G0 DB08321 (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol small molecule 287.3951 solid Alpha-mannosidase 2 BE0003505 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q16706 Alpha-mannosidase 2 Human integral component of membranecis-Golgi networkextracellular exosomeGolgi membranemembranemannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase activityzinc ion bindingcarbohydrate bindinghydrolase activity, hydrolyzing N-glycosyl compoundsprotein deglycosylationin utero embryonic developmentcellular protein metabolic processmannose metabolic processN-glycan processingpost-translational protein modificationpositive regulation of neurogenesisprotein N-linked glycosylation via asparagineretina morphogenesis in camera-type eyemitochondrion organizationvacuole organizationliver developmentrespiratory gaseous exchangelung alveolus development Zinc ion binding Catalyzes the first committed step in the biosynthesis of complex N-glycans. It controls conversion of high mannose to complex N-glycans; the final hydrolytic step in the N-glycan maturation pathway. 9817381994447927993131OEV PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives This compound belongs to the class of organic compounds known as cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. Cyclitols and derivatives 1,2-diolsDialkylaminesHydrocarbon derivativesPrimary alcoholsSecondary alcohols 1,2-diolAliphatic homomonocyclic compoundAmineCyclitol derivativeHydrocarbon derivativeOrganonitrogen compoundPolyolPrimary alcoholSecondary alcoholSecondary aliphatic amineSecondary amine fbe`P@M@YIVQQQQKHiIIK`jfjjjjjIBcEGJAT@@ OEV [H][C@@]1(O)C(CO)=C[C@@]([H])(NCCCCCCCC)[C@]([H])(O)[C@@]1([H])O InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1 UPZUHYMBTUUPML-KBXIAJHMSA-N C15H29NO4 13.902593492144739 12.830467917290129 8.465573298813164 92.95 78.935 !Bg~wXc}mrHOymvHXa}ms~_{_}bGvwOyb@K~_x@bGvH_ybOvHOybOvH_y ?yzUaqGphemMptahb0MJ0Vqc90@Bl2mG660KFFFkmB0N01466s08B#2Fe!5403!2081N0F!a0I0 DB07909 (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL small molecule 381.4648 solid Uncharacterized proteinIg gamma-1 chain C region BE0004119BE0002815 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 Q7Z3Y4P01857 Uncharacterized proteinIg gamma-1 chain C region 14q32.33 HumanHuman Immunoglobulin receptor binding 4327844439499444380392337HOP ChEBIPubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Gamma amino acids and derivatives BenzamidesBenzoic acids and derivativesBenzoyl derivativesCarbonyl compoundsCarboxylic acidsCyclic alcohols and derivativesCyclohexanolsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganonitrogen compoundsSecondary carboxylic acid amides AlcoholAromatic homomonocyclic compoundBenzamideBenzenoidBenzoic acid or derivativesBenzoylCarbonyl groupCarboxamide groupCarboxylic acidCyclic alcoholCyclohexanolGamma amino acid or derivativesHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compoundSecondary alcoholSecondary carboxylic acid amide fco`P@D@]yNQQJIIKIQPq[JIJVbuWmjBBJZjj@@cEj@dUh@@ HOP [H][C@]1(O)C[C@]([H])(CC[C@]1([H])C1=CC=C(C=C1)C(=O)NCCCC(O)=O)C1=CC=CC=C1 InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1 OBWILOKKNDYPLX-HBMCJLEFSA-N C23H27NO4 14.621845498869948 4.1406899298284605 -0.48628047971855504 86.63000000000001 107.99979999999996 !BqCnEoxAzGC}PW_zPTBIPHe@btEw~dOzPAIm@V`X@AIlDfzPDfwm@V`R[A`A@VdAZA`A@V`X@ [rty:yveU_UTTjrCzQhzbZwMvdVU8qIVi1hZ1LDKjF23nGmWDc4l!Bw2Rc0FI1cF8n!4VW01V0k0 DB08280 (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE small molecule 386.4846 solid Corticosteroid 11-beta-dehydrogenase isozyme 1 BE0000329 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P28845 Corticosteroid 11-beta-dehydrogenase isozyme 1 1q32-q41 Human membraneendoplasmic reticulum membraneintegral component of membrane11-beta-hydroxysteroid dehydrogenase [NAD(P)] activity11-beta-hydroxysteroid dehydrogenase (NADP+) activitysmall molecule metabolic processlung developmentsteroid metabolic processglucocorticoid biosynthetic process 11-beta-hydroxysteroid dehydrogenase [nad(p)] activity Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7-ketocholesterol to 7-beta-hydroxycholesterol (By similarity). 1594267799444751NN4 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Anisoles Alkyl aryl ethersCarbonyl compoundsCyclohexylaminesHydrocarbon derivativesMethoxybenzenesPrimary carboxylic acid amidesSecondary carboxylic acid amides Alkyl aryl etherAnisoleAromatic homopolycyclic compoundCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeCyclohexylamineEtherHydrocarbon derivativeMethoxybenzeneOrganonitrogen compoundOrganooxygen compoundPrimary carboxylic acid amideSecondary carboxylic acid amide fcPP@DVAzJ|bfdRRbqTtbLRVPeRuHpymUUUTuT@EUELKbEIIR@@ NN4 [H][C@@]12C[C@@]3([H])C[C@@](C1)(C[C@@]([H])(C2)[C@@]3([H])NC(=O)C(C)(C)OC1=CC=C(OC)C=C1)C(N)=O InChI=1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13-,14-,15+,18-,22- MNVKIDPRYUGTTG-YINOZDTMSA-N C22H30N2O4 16.063263537851434 14.843046611161565 0.7985270830860267 90.65 104.4598 !BTq`ZXG~YrsOsVU`L[~@K}NmpJH@eMgs]C~@Ox@b@K~@H`B`Bw@h`B`Bw_x@b@Jw@k\Bb@Jw__x@bGvH@h`BbGt ^yzxUzyzrzQnfrSzSgzpwOIeWlQPK4aPGnFs47E@O2CM_Hc4vDZ!Dy0RBG6MF8Ks2V1V2k80aFIF DB07189 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid small molecule 464.5119 solid Disintegrin and metalloproteinase domain-containing protein 17 BE0003754 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P78536 Disintegrin and metalloproteinase domain-containing protein 17 2p25 Human cell surfacecytoplasmactin cytoskeletonmembranemembrane raftintegral component of plasma membraneapical plasma membraneplasma membraneinterleukin-6 receptor bindingzinc ion bindingmetallopeptidase activitymetalloendopeptidase activityPDZ domain bindingNotch bindingintegrin bindingNotch signaling pathwaypositive regulation of leukocyte chemotaxisneurotrophin TRK receptor signaling pathwayPMA-inducible membrane protein ectodomain proteolysisJAK-STAT cascade involved in growth hormone signaling pathwayresponse to high density lipoprotein particleresponse to hypoxianeutrophil mediated immunitypositive regulation of epidermal growth factor-activated receptor activitycell motilitypositive regulation of cyclin-dependent protein serine/threonine kinase activity involved in G1/S transition of mitotic cell cyclecell surface receptor signaling pathwaycell adhesion mediated by integrinwound healing, spreading of epidermal cellsspleen developmentpositive regulation of cell growthepidermal growth factor-activated receptor transactivation by G-protein coupled receptor signaling pathwaymembrane protein intracellular domain proteolysisepidermal growth factor receptor signaling pathwaypositive regulation of cell proliferationcell adhesiontumor necrosis factor-mediated signaling pathwayNotch receptor processingpositive regulation of protein phosphorylationproteolysisB cell differentiationpositive regulation of T cell chemotaxisgerminal center formationresponse to lipopolysaccharidedefense response to Gram-positive bacteriumnegative regulation of transforming growth factor beta receptor signaling pathwaycollagen catabolic processregulation of mast cell apoptotic processT cell differentiation in thymusextracellular matrix disassemblypositive regulation of cellular component movementresponse to drugmembrane protein ectodomain proteolysisextracellular matrix organizationpositive regulation of chemokine productionpositive regulation of cell migrationpositive regulation of transforming growth factor beta receptor signaling pathway Zinc ion binding Cleaves the membrane-bound precursor of TNF-alpha to its mature soluble form. Responsible for the proteolytical release of soluble JAM3 from endothelial cells surface. Responsible for the proteolytic release of several other cell-surface proteins, including p75 TNF-receptor, interleukin 1 receptor type II, p55 TNF-receptor, transforming growth factor-alpha, L-selectin, growth hormone receptor, MUC1 and the amyloid precursor protein. Acts as an activator of Notch pathway by mediating cleavage of Notch, generating the membrane-associated intermediate fragment called Notch extracellular truncation (NEXT). Plays a role in the proteolytic processing of ACE2. 2504975099443660642 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Quinolines and derivatives Phenylquinolines This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Phenylquinolines Alkyl aryl ethersAzacyclic compoundsCarbonyl compoundsCarboxylic acidsCyclopropanecarboxylic acidsHeteroaromatic compoundsHydrocarbon derivativesLactamsMonocarboxylic acids and derivativesOrganonitrogen compoundsPhenol ethersPhenylpyridinesPhenylpyrrolidinesPyrrolesPyrrolidine-2-onesSecondary carboxylic acid amides 2-phenylpyridine2-phenylpyrrolidine2-pyrrolidoneAlkyl aryl etherAromatic heteropolycyclic compoundAzacycleBenzenoidCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideCarboxylic acid derivativeCyclopropanecarboxylic acidCyclopropanecarboxylic acid or derivativesEtherHeteroaromatic compoundHydrocarbon derivativeLactamMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compoundPhenol etherPhenylquinolinePyridinePyrrolePyrrolidinePyrrolidoneSecondary carboxylic acid amide elQTB@@DI`CKHlbbTbQbbQrRbbTRvfRHXhx|BFfvnaQZjjA`J`@@`@J@LLJBJJB@@ 642 [H][C@@]1(C[C@@]11C[C@]([H])(NC1=O)C1=CC=C(OCC2=CC(=NC3=C2C=CC=C3)C2=CC=CC=C2)C=C1)C(O)=O InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1 BFZXMIUWGSTUAL-ZSOKXDGFSA-N C29H24N2O4 13.898501011336972 4.088758137521174 3.4569706592400253 88.52000000000001 129.8152 !Bmww~_{_|FEMgT{]}`A`FfT_Fa|knwB]Cyw~LF@ZHz@chBN`HOhOg_xpc@ ;j;irU:vyxtCbzPUbxCrQizXwJSvdgUsm1Yw6Bas44UTJFEFO8W0EL2m!g24eVFHG90RFk0V0VX12kW0 DB07465 (1S,3S,5S)-2-{(2S)-2-amino-2-[(1R,3S,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl]acetyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile small molecule 315.41 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 1123572999443936BJM PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Azacyclic compoundsCarbonyl compoundsCyclic alcohols and derivativesHydrocarbon derivativesMonoalkylaminesN-acylpiperidinesN-acylpyrrolidinesNitrilesTertiary alcoholsTertiary aminesTertiary carboxylic acid amides AlcoholAliphatic heteropolycyclic compoundAlpha-amino acid amideAmineAzacycleCarbonitrileCarbonyl groupCarboxamide groupCyclic alcoholHydrocarbon derivativeN-acyl-piperidineN-acylpyrrolidineNitrileOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPiperidinePrimary aliphatic aminePrimary aminePyrrolidineTertiary alcoholTertiary amineTertiary carboxylic acid amide fn{p`@DL|CNQQQQQSRJiZQRTkTRijekUUUU]UUUPlDDhiQrJhCHiL@@ BJM [H][C@@](N)(C(=O)N1[C@@]2([H])C[C@@]2([H])C[C@@]1([H])C#N)[C@]12C[C@@]3([H])C[C@]([H])(C[C@](O)(C3)C1)C2 InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1 QGJUIPDUBHWZPV-YQBUGCKMSA-N C18H25N3O2 14.743205216079474 7.8981657875150555 90.35000000000001 83.9913 !Btl~@LUMg_xZGvT_YuLXTv]SFa}eGvT_Fa}SY}~YSk| xvwjgiq4bEsy99SVVEv@9dp1MNNXNg41HkFGFs42w8KBJ4@B0o850F0FFW0B0FH9V0c!P014%2#6030 DB06903 (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid small molecule 234.334 solid 1-deoxypentalenic acid 11-beta-hydroxylase BE0003748 Streptomyces avermitilis (strain ATCC 31267 / DSM 46492 / JCM 5070 / NCIMB 12804 / NRRL 8165 / MA-4680) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q82IZ1 1-deoxypentalenic acid 11-beta-hydroxylase Streptomyces avermitilis (strain ATCC 31267 / DSM 46492 / JCM 5070 / NBRC 14893 / NCIMB 12804 / NRRL 8165 / MA-4680) iron ion bindingoxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, 2-oxoglutarate as one donor, and incorporation of one atom each of oxygen into both donorsL-ascorbic acid bindingoxidation-reduction processantibiotic biosynthetic processlactone biosynthetic process 46937034994433741PL PubChem CompoundPubChem SubstancePDB experimental Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids This compound belongs to the class of organic compounds known as angular triquinanes. These are triquinane with a structure based on a [6.3.0.0^1,5] undecane carbon skeleton. Angular triquinanes Carbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivatives Aliphatic homopolycyclic compoundAngular triquinane sesquiterpenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMonocarboxylic acid or derivativesOrganooxygen compound fhy@`@@HrJZIQJIHqgEFuYijjjjjIRaeGJET@@ 1PL [H][C@]1(C)CC[C@]2([H])C(=C[C@@]3([H])CC(C)(C)C[C@@]123)C(O)=O InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1 DCFDRCCHOOORSB-JOXOIDLHSA-N C15H22O2 4.940756821335709 37.3 67.41159999999999 !BFfC@ibnDosFfpLwPbOrwM~fbOw~@Ox@YV@knxc|ms_im~fbOvHHc} ;j;irzy;xsdjxyUjr5UvxvugopztG@tvGmBgSgKaTKpmc0ckVlLY4N0FLdXo8Z181C4810NV0V!i0M0 DB08109 (1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID small molecule 309.4006 solid Beta-lactamase BE0001430 Enterobacter cloacae Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P05364 Beta-lactamase Enterobacter cloacae outer membrane-bounded periplasmic spacebeta-lactamase activityresponse to antibioticantibiotic catabolic process Beta-lactamase activity This protein is a serine beta-lactamase with a substrate specificity for cephalosporins. 4693712499444580LK5 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha amino acids AldehydesAzacyclic compoundsCarboxylic acidsDialkyl ethersEnaminesHydrocarbon derivativesIsoindolesMonocarboxylic acids and derivativesPyrroline carboxylic acids AldehydeAliphatic heteropolycyclic compoundAlpha-amino acidAmineAzacycleCarbonyl groupCarboxylic acidDialkyl etherEnamineEtherHydrocarbon derivativeIsoindoleIsoindole or derivativesMonocarboxylic acid or derivativesOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPyrrolinePyrroline carboxylic acidPyrroline carboxylic acid or derivatives ff}`P@B@PjNQSQJIQJIYJi`cAZfjjjfjhcJNDBHdP@ LK5 [H][C@](CC)(C=O)[C@@]1([H])NC(C(O)=O)=C2[C@@]1([H])CCC[C@@]2([H])OCCCC InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1 WRBRCIHZCYLBFW-KYEXWDHISA-N C17H27NO4 14.978294625340403 4.466975443804202 1.798412623873259 75.63 84.6308 !BNXJBQktyNXHZxlN^NXKbZcfBpyz|fjD@OeRIU{\ tvLQcQomC82m1o960NMcV95HLJ0leY!VK04090258F90kS50N040V!V$HH1044C61@80248080X0908V0 DB08128 (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine small molecule 227.2256 solid Phenylethanolamine N-methyltransferase BE0000865 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P11086 Phenylethanolamine N-methyltransferase 17q21-q22 Human cytosolphenylethanolamine N-methyltransferase activityepinephrine biosynthetic processcellular nitrogen compound metabolic processsmall molecule metabolic processcatecholamine biosynthetic process Phenylethanolamine n-methyltransferase activity Converts noradrenaline to adrenaline. 4693712799444599LT3 PubChem CompoundPubChem SubstancePDB experimental f`i`C@O@dDRFICHiCEDhhUIVcV]U@PUTU`UFbCT@@ LT3 [H][C@]12CC[C@]([H])(C3=C(C=CC=C13)C(F)(F)F)[C@@]2([H])N InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11?/m0/s1 HHIJEPNAHYLKPE-DLLGPJQISA-N C12H12F3N 9.938993788835093 26.02 55.380900000000004 !BmpJw__x@g~w@k_|`C~@K\Bb@K~@HC`BOwH`BSwqO@x@b@H vzUQfQltE80mWJs6FsF8VNaHi40tVYAFVH2058!1OF9!510901!18Z0801PH!2J9V$8!18F218V0F0 DB08567 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine small molecule 306.23 solid Transporter BE0003930 Aquifex aeolicus (strain VF5) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O67854 Transporter Aquifex aeolicus (strain VF5) integral component of membraneneurotransmitter Neurotransmitter:sodium symporter activity 686179944503861881SRE PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Tetralins Tametralines This compound belongs to the class of organic compounds known as tametralines. These are compounds containing a tametraline moiety, which consists of a tetrahydronaphthalene linked to a phenyl group to form N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine skeleton. Tametralines AralkylaminesAryl chloridesDialkylaminesDichlorobenzenesHydrocarbon derivativesOrganochlorides 1,2-dichlorobenzeneAmineAralkylamineAromatic homopolycyclic compoundAryl chlorideAryl halideChlorobenzeneHalobenzeneHydrocarbon derivativeMonocyclic benzene moietyOrganochlorideOrganohalogen compoundOrganonitrogen compoundSecondary aliphatic amineSecondary amineTametraline fbm`A@D`bBQFQQQYZJIQYEgK^CFB@jBHJHPJ^P@ 1104 CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12 InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 VGKDLMBJGBXTGI-SJCJKPOMSA-N C17H17Cl2N 9.853307918944921 12.03 85.741 !Bmw~@K_|g~HK_|mvw_x@`BwOyms~@K_}ms~_{_|mGbK^K_}mtjDC~i zvwzgyyrjEXq9WzXYErfZh_HrFsoTc0F2LFKqS7@dBFNJoOc8N@v046JFV241kmC0Fs6_C0F4608F4@#6030 DB08485 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID small molecule 358.408 solid 3-dehydroquinate dehydratase BE0001769 Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P15474 3-dehydroquinate dehydratase Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) 3-dehydroquinate dehydratase activityaromatic amino acid family biosynthetic processchorismate biosynthetic process 3-dehydroquinate dehydratase activity Catalyzes a trans-dehydration via an enolate intermediate. 160586829944495617218400RP4 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives This compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), whis is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Quinic acids and derivatives 1,2-diolsAlpha hydroxy acids and derivativesCarbonyl compoundsCarboxylic acidsDiarylthioethersHydrocarbon derivativesMonocarboxylic acids and derivativesSecondary alcoholsSulfenyl compoundsTertiary alcoholsThiophenol ethers 1,2-diolAlpha-hydroxy acidAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeDiarylthioetherHydrocarbon derivativeHydroxy acidMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganosulfur compoundPolyolQuinic acidSecondary alcoholSulfenyl compoundTertiary alcoholThioetherThiophenol ether fi{AR@Hy[tX@cIEEDdeMhUEImAFUYMZ@@BAjji`l^hCPf`@ RP4 [H][C@@]1(O)C[C@@](O)(C=C(C2=CC=CC(SC3=CC=CC=C3)=C2)[C@@]1([H])O)C(O)=O InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1 QMNMNSINKIFYBV-LMMKCTJWSA-N C19H18O5S 13.087444356433078 3.2899588083917104 -3.2344318590536743 97.99000000000001 96.25700000000002 !BrOzRQIH{ONJvJJt{@Oy``]p{mjbjNpmcuwzVepmcei^XaPmcei^Vepmcei\KXybEei^VeybE ?y;xzyxvzrCrUjvCjvjUaoxxUdx@ebGMNKjqdXHAbKmSr2e96jJHL0BDHZ0J40K12KkV@ZcFXVY0G0 DB07026 (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE small molecule 383.3978 solid Macrophage metalloelastase BE0001198 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P39900 Macrophage metalloelastase 11q22.3 Human proteinaceous extracellular matrixextracellular regionzinc ion bindingcalcium ion bindingendopeptidase activitymetalloendopeptidase activityextracellular matrix organizationwound healing, spreading of epidermal cellspositive regulation of epithelial cell proliferation involved in wound healingresponse to organic cyclic compoundproteolysisresponse to drugcollagen catabolic processextracellular matrix disassembly Zinc ion binding May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3. 11987860994434971016033337A PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and derivatives 1,3-dioxolanes1,4-oxazepinesAcetalsAzacyclic compoundsBenzylaminesCarbonyl compoundsHydrocarbon derivativesMorpholine carboxylic acids and derivativesOxacyclic compoundsPhenylmethylaminesSecondary carboxylic acid amidesTertiary amines AcetalAmineAromatic heteropolycyclic compoundAzacycleBenzylamineBiphenylCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeHydrocarbon derivativeMeta-dioxolaneMorpholineMorpholine-4-carboxylic acid or derivativesOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacycleOxazinanePara-oxazepinePhenylmethylamineSecondary carboxylic acid amideTertiary amine fcqP@DX\AdeVrJJIKQESIQIYQIBUKQZkvuUUTu@A@APXxPHcU@@ 37A [H][C@]12CN(C[C@]([H])(O1)[C@@]([H])(O2)C(=O)NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NO InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1 PPLDARNGJSQINK-OKZBNKHCSA-N C20H21N3O5 13.549577454336536 10.042815250255599 -4.102401171856085 100.13000000000001 99.55500000000002 !Besw~gy]BesvWO]T@etK~gy]BgzWO_z_jCvWOY]Bi~hPi]BesvhOY\}iOfoz_szTqg~MGesvhOZWO :xjxyyirjy:fxsjjziUjrCzvxuPwJpMuGOvzSqcgzwxZPixqeRuV8KLWHg5GLjZlcJdQ4GJ0G0sZA8@$V DB08059 (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE small molecule XVA4O219QW 428.4319 solid Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformSerine/threonine-protein kinase PLK1Phosphatidylinositol 3-kinase regulatory subunit alphaPhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform BE0001315BE0003745BE0000955BE0002379 HumanHumanHumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235105922351059223510592235 P48736P53350P27986P42336 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformSerine/threonine-protein kinase PLK1Phosphatidylinositol 3-kinase regulatory subunit alphaPhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 7q22.316p12.25q13.13q26.3 HumanHumanHumanHuman plasma membranecytoplasmcytosolmembranephosphatidylinositol 3-kinase complex, class IBmast cell granuleprotein serine/threonine kinase activityephrin receptor bindingphosphatidylinositol 3-kinase activity1-phosphatidylinositol-3-kinase activityATP binding1-phosphatidylinositol-4-phosphate 3-kinase activityprotein kinase activityphosphatidylinositol-4,5-bisphosphate 3-kinase activitynegative regulation of fibroblast apoptotic processneutrophil chemotaxisregulation of calcium ion transmembrane transportadaptive immune responseblood coagulationhepatocyte apoptotic processplatelet aggregationsecretory granule localizationphosphatidylinositol 3-kinase signalingrespiratory burst involved in defense responseangiogenesismast cell degranulationnegative regulation of cardiac muscle contractiondendritic cell chemotaxisinflammatory responseregulation of cell adhesion mediated by integrinpositive regulation of MAP kinase activityphosphatidylinositol biosynthetic processplatelet activationnegative regulation of triglyceride catabolic processphospholipid metabolic processpositive regulation of acute inflammatory responsesmall molecule metabolic processT cell chemotaxisT cell activationcytokine productionneutrophil extravasationendocytosisinnate immune responseT cell proliferationcellular response to cAMPpositive regulation of cytosolic calcium ion concentrationpositive regulation of protein kinase B signalingG-protein coupled receptor signaling pathwaynatural killer cell chemotaxisspindlecentrosomecytoplasmkinetochorespindle polespindle midzonecytosolsynaptonemal complexnucleolusmicrotubule cytoskeletonmidbodynucleoplasmnucleuschromatincondensed nuclear chromosome outer kinetochoreanaphase-promoting complex bindingprotein kinase bindingATP bindingkinase activityprotein kinase activityprotein serine/threonine kinase activitymicrotubule bindingsynaptonemal complex disassemblyregulation of ubiquitin-protein ligase activity involved in mitotic cell cycleprotein ubiquitinationnegative regulation of transcription from RNA polymerase II promoterpositive regulation of ubiquitin-protein transferase activitysmall GTPase mediated signal transductionG2 DNA damage checkpointactivation of APC-Cdc20 complex activitymetaphase/anaphase transition of mitotic cell cyclecentrosome organizationcytokinesisG2/M transition of mitotic cell cyclefemale meiosis chromosome segregationmitotic nuclear envelope disassemblyestablishment of protein localizationregulation of mitotic metaphase/anaphase transitionmitotic cell cyclepositive regulation of peptidyl-threonine phosphorylationpositive regulation of proteolysiscell proliferationorganelle organizationprotein destabilizationmitotic spindle assembly checkpointhomologous chromosome segregationpeptidyl-serine phosphorylationmitotic cytokinesismitotic sister chromatid segregationpositive regulation of proteasomal ubiquitin-dependent protein catabolic processmitotic nuclear divisionnegative regulation of cyclin-dependent protein serine/threonine kinase activityprotein localization to chromatinanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processregulation of cell cyclemicrotubule bundle formationnegative regulation of apoptotic processregulation of protein bindingregulation of mitotic spindle assemblypositive regulation of ubiquitin-protein ligase activity involved in regulation of mitotic cell cycle transitionregulation of mitotic cell cycleprotein phosphorylationcytosolphosphatidylinositol 3-kinase complex, class IAcytoplasmperinuclear endoplasmic reticulum membranemembranenucleusplasma membranecell-cell junctioncis-Golgi networkphosphatidylinositol 3-kinase complexinsulin-like growth factor receptor binding1-phosphatidylinositol-3-kinase regulator activityphosphatidylinositol 3-kinase bindingprotein phosphatase bindingtransmembrane receptor protein tyrosine kinase adaptor activityphosphatidylinositol 3-kinase regulator activityinsulin receptor substrate bindinginsulin bindingtranscription factor bindingErbB-3 class receptor bindingneurotrophin TRKA receptor bindinginsulin receptor bindingcellular response to UVT cell receptor signaling pathwaynegative regulation of osteoclast differentiationneurotrophin TRK receptor signaling pathwaypositive regulation of endoplasmic reticulum unfolded protein responsepositive regulation of RNA splicingepidermal growth factor receptor signaling pathwaypositive regulation of transcription from RNA polymerase II promoterpositive regulation of transcription factor import into nucleusresponse to endoplasmic reticulum stressFc-gamma receptor signaling pathway involved in phagocytosisprotein phosphorylationregulation of phosphatidylinositol 3-kinase activityinnate immune responsevascular endothelial growth factor receptor signaling pathwayblood coagulationgrowth hormone receptor signaling pathwaypositive regulation of glucose importintrinsic apoptotic signaling pathway in response to DNA damagepositive regulation of tumor necrosis factor productionnegative regulation of cell-matrix adhesioninsulin-like growth factor receptor signaling pathwaypositive regulation of glucose import in response to insulin stimulusFc-epsilon receptor signaling pathwaycellular response to insulin stimulusNFAT protein import into nucleusviral processphosphatidylinositol phosphorylationleukocyte migrationphosphatidylinositol-mediated signalingprotein stabilizationpositive regulation of cell migrationpositive regulation of establishment of protein localization to plasma membranephospholipid metabolic processphosphatidylinositol 3-kinase signalingfibroblast growth factor receptor signaling pathwayphosphatidylinositol biosynthetic processextrinsic apoptotic signaling pathway via death domain receptorsplatelet activationB cell differentiationinsulin receptor signaling pathwayregulation of stress fiber assemblyT cell costimulationsmall molecule metabolic processcellular glucose homeostasisnegative regulation of apoptotic processcytosollamellipodiumplasma membranephosphatidylinositol 3-kinase complexphosphatidylinositol 3-kinase complex, class IA1-phosphatidylinositol-3-kinase activity1-phosphatidylinositol-4-phosphate 3-kinase activityATP bindingphosphatidylinositol-4,5-bisphosphate 3-kinase activitykinase activityprotein serine/threonine kinase activityphosphatidylinositol 3-kinase activityprotein kinase activator activitynegative regulation of neuron apoptotic processvascular endothelial growth factor receptor signaling pathwayvasculature developmentglucose metabolic processprotein kinase B signalingmitophagy in response to mitochondrial depolarizationepidermal growth factor receptor signaling pathwayangiogenesisendothelial cell migrationFc-gamma receptor signaling pathway involved in phagocytosisenergy homeostasisregulation of multicellular organism growthcellular response to glucose stimulushypomethylation of CpG islandinnate immune responsecardiac muscle contractionblood coagulationinsulin receptor signaling pathway via phosphatidylinositol 3-kinaseFc-epsilon receptor signaling pathwayphosphatidylinositol-mediated signalingphosphatidylinositol phosphorylationnegative regulation of anoikisleukocyte migrationliver developmentadipose tissue developmentnegative regulation of fibroblast apoptotic processfibroblast growth factor receptor signaling pathwayphospholipid metabolic processplatelet activationphosphatidylinositol biosynthetic processinsulin receptor signaling pathwayphosphatidylinositol-3-phosphate biosynthetic processT cell costimulationneurotrophin TRK receptor signaling pathwayregulation of cellular respirationT cell receptor signaling pathwaysmall molecule metabolic processpositive regulation of peptidyl-serine phosphorylationregulation of genetic imprinting Protein serine/threonine kinase activityProtein serine/threonine kinase activityTransmembrane receptor protein tyrosine kinase adaptor activityProtein serine/threonine kinase activity Phosphoinositide-3-kinase (PI3K) that phosphorylates PtdIns(4,5)P2 (Phosphatidylinositol 4,5-bisphosphate) to generate phosphatidylinositol 3,4,5-trisphosphate (PIP3). PIP3 plays a key role by recruiting PH domain-containing proteins to the membrane, including AKT1 and PDPK1, activating signaling cascades involved in cell growth, survival, proliferation, motility and morphology. Links G-protein coupled receptor activation to PIP3 production. Involved in immune, inflammatory and allergic responses. Modulates leukocyte chemotaxis to inflammatory sites and in response to chemoattractant agents. May control leukocyte polarization and migration by regulating the spatial accumulation of PIP3 and by regulating the organization of F-actin formation and integrin-based adhesion at the leading edge. Controls motility of dendritic cells. Together with PIK3CD is involved in natural killer (NK) cell development and migration towards the sites of inflammation. Participates in T-lymphocyte migration. Regulates T-lymphocyte proliferation and cytokine production. Together with PIK3CD participates in T-lymphocyte development. Required for B-lymphocyte development and signaling. Together with PIK3CD participates in neutrophil respiratory burst. Together with PIK3CD is involved in neutrophil chemotaxis and extravasation. Together with PIK3CB promotes platelet aggregation and thrombosis. Regulates alpha-IIb/beta-3 integrins (ITGA2B/ ITGB3) adhesive function in platelets downstream of P2Y12 through a lipid kinase activity-independent mechanism. May have also a lipid kinase activity-dependent function in platelet aggregation. Involved in endothelial progenitor cell migration. Negative regulator of cardiac contractility. Modulates cardiac contractility by anchoring protein kinase A (PKA) and PDE3B activation, reducing cAMP levels. Regulates cardiac contractility also by promoting beta-adrenergic receptor internalization by binding to ADRBK1 and by non-muscle tropomyosin phosphorylation. Also has serine/threonine protein kinase activity: both lipid and protein kinase activities are required for beta-adrenergic receptor endocytosis. May also have a scaffolding role in modulating cardiac contractility. Contributes to cardiac hypertrophy under pathological stress. Through simultaneous binding of PDE3B to RAPGEF3 and PIK3R6 is assembled in a signaling complex in which the PI3K gamma complex is activated by RAPGEF3 and which is involved in angiogenesis.Serine/threonine-protein kinase that performs several important functions throughout M phase of the cell cycle, including the regulation of centrosome maturation and spindle assembly, the removal of cohesins from chromosome arms, the inactivation of anaphase-promoting complex/cyclosome (APC/C) inhibitors, and the regulation of mitotic exit and cytokinesis. Polo-like kinase proteins acts by binding and phosphorylating proteins are that already phosphorylated on a specific motif recognized by the POLO box domains. Phosphorylates BORA, BUB1B/BUBR1, CCNB1, CDC25C, CEP55, ECT2, ERCC6L, FBXO5/EMI1, FOXM1, KIF20A/MKLP2, CENPU, NEDD1, NINL, NPM1, NUDC, PKMYT1/MYT1, KIZ, PPP1R12A/MYPT1, PRC1, RACGAP1/CYK4, SGOL1, STAG2/SA2, TEX14, TOPORS, p73/TP73, TPT1 and WEE1. Plays a key role in centrosome functions and the assembly of bipolar spindles by phosphorylating KIZ, NEDD1 and NINL. NEDD1 phosphorylation promotes subsequent targeting of the gamma-tubulin ring complex (gTuRC) to the centrosome, an important step for spindle formation. Phosphorylation of NINL component of the centrosome leads to NINL dissociation from other centrosomal proteins. Involved in mitosis exit and cytokinesis by phosphorylating CEP55, ECT2, KIF20A/MKLP2, CENPU, PRC1 and RACGAP1. Recruited at the central spindle by phosphorylating and docking PRC1 and KIF20A/MKLP2; creates its own docking sites on PRC1 and KIF20A/MKLP2 by mediating phosphorylation of sites subsequently recognized by the POLO box domains. Phosphorylates RACGAP1, thereby creating a docking site for the Rho GTP exchange factor ECT2 that is essential for the cleavage furrow formation. Promotes the central spindle recruitment of ECT2. Plays a central role in G2/M transition of mitotic cell cycle by phosphorylating CCNB1, CDC25C, FOXM1, CENPU, PKMYT1/MYT1, PPP1R12A/MYPT1 and WEE1. Part of a regulatory circuit that promotes the activation of CDK1 by phosphorylating the positive regulator CDC25C and inhibiting the negative regulators WEE1 and PKMYT1/MYT1. Also acts by mediating phosphorylation of cyclin-B1 (CCNB1) on centrosomes in prophase. Phosphorylates FOXM1, a key mitotic transcription regulator, leading to enhance FOXM1 transcriptional activity. Involved in kinetochore functions and sister chromatid cohesion by phosphorylating BUB1B/BUBR1, FBXO5/EMI1 and STAG2/SA2. PLK1 is high on non-attached kinetochores suggesting a role of PLK1 in kinetochore attachment or in spindle assembly checkpoint (SAC) regulation. Required for kinetochore localization of BUB1B. Regulates the dissociation of cohesin from chromosomes by phosphorylating cohesin subunits such as STAG2/SA2. Phosphorylates SGOL1: required for spindle pole localization of isoform 3 of SGOL1 and plays a role in regulating its centriole cohesion function. Mediates phosphorylation of FBXO5/EMI1, a negative regulator of the APC/C complex during prophase, leading to FBXO5/EMI1 ubiquitination and degradation by the proteasome. Acts as a negative regulator of p53 family members: phosphorylates TOPORS, leading to inhibit the sumoylation of p53/TP53 and simultaneously enhance the ubiquitination and subsequent degradation of p53/TP53. Phosphorylates the transactivation domain of the transcription factor p73/TP73, leading to inhibit p73/TP73-mediated transcriptional activation and pro-apoptotic functions. Phosphorylates BORA, and thereby promotes the degradation of BORA. Contributes to the regulation of AURKA function. Also required for recovery after DNA damage checkpoint and entry into mitosis. Phosphorylates MISP, leading to stabilization of cortical and astral microtubule attachments required for proper spindle positioning (PubMed:8991084, PubMed:11202906, PubMed:12207013, PubMed:12447691, PubMed:12524548, PubMed:12738781, PubMed:12852856, PubMed:12939256, PubMed:14532005, PubMed:14734534, PubMed:15070733, PubMed:15148369, PubMed:15469984, PubMed:16198290, PubMed:16247472, PubMed:16980960, PubMed:17081991, PubMed:17351640, PubMed:17376779, PubMed:17617734, PubMed:18174154, PubMed:18331714, PubMed:18418051, PubMed:18477460, PubMed:18521620, PubMed:18615013, PubMed:19160488, PubMed:19351716, PubMed:19468300, PubMed:19468302, PubMed:19473992, PubMed:19509060, PubMed:19597481, PubMed:23455478, PubMed:23509069). Together with MEIKIN, acts as a regulator of kinetochore function during meiosis I: required both for mono-orientation of kinetochores on sister chromosomes and protection of centromeric cohesin from separase-mediated cleavage (By similarity). Phosphorylates CEP68 and is required for its degradation (PubMed:25503564).Binds to activated (phosphorylated) protein-Tyr kinases, through its SH2 domain, and acts as an adapter, mediating the association of the p110 catalytic unit to the plasma membrane. Necessary for the insulin-stimulated increase in glucose uptake and glycogen synthesis in insulin-sensitive tissues. Plays an important role in signaling in response to FGFR1, FGFR2, FGFR3, FGFR4, KITLG/SCF, KIT, PDGFRA and PDGFRB. Likewise, plays a role in ITGB2 signaling (PubMed:17626883, PubMed:19805105, PubMed:7518429). Modulates the cellular response to ER stress by promoting nuclear translocation of XBP1 isoform 2 in a ER stress-and/or insulin-dependent manner during metabolic overloading in the liver and hence plays a role in glucose tolerance improvement (PubMed:20348923).Phosphoinositide-3-kinase (PI3K) that phosphorylates PtdIns (Phosphatidylinositol), PtdIns4P (Phosphatidylinositol 4-phosphate) and PtdIns(4,5)P2 (Phosphatidylinositol 4,5-bisphosphate) to generate phosphatidylinositol 3,4,5-trisphosphate (PIP3). PIP3 plays a key role by recruiting PH domain-containing proteins to the membrane, including AKT1 and PDPK1, activating signaling cascades involved in cell growth, survival, proliferation, motility and morphology. Participates in cellular signaling in response to various growth factors. Involved in the activation of AKT1 upon stimulation by receptor tyrosine kinases ligands such as EGF, insulin, IGF1, VEGFA and PDGF. Involved in signaling via insulin-receptor substrate (IRS) proteins. Essential in endothelial cell migration during vascular development through VEGFA signaling, possibly by regulating RhoA activity. Required for lymphatic vasculature development, possibly by binding to RAS and by activation by EGF and FGF2, but not by PDGF. Regulates invadopodia formation in breast cancer cells through the PDPK1-AKT1 pathway. Participates in cardiomyogenesis in embryonic stem cells through a AKT1 pathway. Participates in vasculogenesis in embryonic stem cells through PDK1 and protein kinase C pathway. Has also serine-protein kinase activity: phosphorylates PIK3R1 (p85alpha regulatory subunit), EIF4EBP1 and HRAS. 31214599444530276037KWT PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Oxasteroids and derivatives This compound belongs to the class of organic compounds known as oxasteroids and derivatives. These are steroid derivatives where a carbon atom of the steroid is replaced by an oxygen atom. Oxasteroids and derivatives Acetate saltsAryl ketonesCarboxylic acid estersDialkyl ethersFuransFuropyransHeteroaromatic compoundsHydrocarbon derivativesLactonesMonocarboxylic acids and derivativesNaphthalenesNaphthopyransOxacyclic compoundsPyrans 2-oxasteroidAcetate saltAromatic heteropolycyclic compoundAryl ketoneCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDialkyl etherEtherFuranFuropyranHeteroaromatic compoundHydrocarbon derivativeKetoneLactoneMonocarboxylic acid or derivativesNaphthaleneNaphthopyranOrganoheterocyclic compoundOrganooxygen compoundOxacyclePyran eolPA@@@DEKDbcglbbTTRTRtrRabtRbhxdT\|jZfvZiijiijjjYjj``c``JcHaj`@ KWT [H][C@@]12CCC(=O)[C@@]1(C)C[C@@]([H])(OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@]([H])(COC)[C@]13C InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 QDLHCMPXEPAAMD-QAIWCSMKSA-N C23H24O8 19.667613949704254 -4.104431049145731 109.11 106.8572 !BbOs~@Hc}mrHHc|bOvHXc|bOw~@OybOrHOx@bOs~@Hc}bOs~_xc}bOu`FoyKF]`YQh_Fa}`Fa}e :Uvzv;S:QytzUEQuztzvzUTribCCe:6AU07tAyyZoUrTytAvV1KlyRemOHAW5@C_9HQIARBGP0ee118VV DB08044 (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE small molecule 445.3616 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 119744409944451510147795KIQ PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Gamma amino acids and derivatives Alkyl fluoridesAralkylaminesAryl fluoridesAzacyclic compoundsCarbonyl compoundsFluorobenzenesHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesOrganofluoridesPyrazinesTertiary aminesTertiary carboxylic acid amidesTriazolesTriazolopyrazines 1,2,4-triazoleAlkyl fluorideAlkyl halideAmineAralkylamineAromatic heteropolycyclic compoundAryl fluorideAryl halideAzacycleAzoleBenzenoidCarbonyl groupCarboxamide groupFluorobenzeneGamma amino acid or derivativesHalobenzeneHeteroaromatic compoundHydrocarbon derivativeMonocyclic benzene moietyOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePyrazineTertiary amineTertiary carboxylic acid amideTriazoleTriazolopyrazine eodZHF@CDnaih`I@bPDdCiBzP^dDfYuygvyVwZXx\|ZFfV``JjjfjfjjFTIJEB@@ KIQ [H][C@]1(N)CC(=CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C(=O)N1CCN2C(C1)=NN=C2C(F)(F)F InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1 NVVSPGQEXMJZIR-BMIGLBTASA-N C19H17F6N5O 9.643140725830456 77.04000000000002 100.3694 !BbOw~_xc|bOvHXc|g~HK]}g~wXc}g~wOybOrH_[]}`Bw[\B :xjxyyirjyjzdxsijxiEjpCznpePw0lIsF0kzCmRgOFJZPTWFe90k0FH1F80k6W6!418GF$V0@#2010 DB08224 (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL small molecule 306.3966 solid Liver carboxylesterase 1 BE0002705 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P23141 Liver carboxylesterase 1 16q13-q22.1 Human extracellular spaceendoplasmic reticulum lumensterol esterase activitycarboxylic ester hydrolase activitymethylumbelliferyl-acetate deacetylase activitytriglyceride lipase activitymetabolic processsmall molecule metabolic processresponse to toxic substancexenobiotic metabolic processlipid catabolic processepithelial cell differentiation Triglyceride lipase activity Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate. 4369567994446953572094MVB PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones This compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Delta valerolactones Carbonyl compoundsCarboxylic acid estersHydrocarbon derivativesMonocarboxylic acids and derivativesOxacyclic compoundsOxanesSecondary alcohols AlcoholAliphatic heteropolycyclic compoundCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDelta valerolactoneDelta_valerolactoneHydrocarbon derivativeMonocarboxylic acid or derivativesOrganooxygen compoundOxacycleOxaneSecondary alcohol ffc@P@@HEgHhdhmeEEEEKQghejuUUUUSULpeEBETZhMPx`@ MVB [H][C@]1(O)CC(=O)O[C@@]([H])(CC[C@@]2([H])[C@@]([H])(C)C=CC3=CCC[C@]([H])(O)[C@]23[H])C1 InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1 WWSNTLOVYSRDEL-TVKPWXLESA-N C18H26O4 19.46052808398042 14.914537666911123 -0.8477647559053646 66.76 85.6799 !BbGtBbGvwmpI}bG~[_}b@JH_{}bG~ :wb4qsZVe5TV05VZBVc082V10F0N84!HF01!V!J849FV02808!J#81FH1W1!8&2F4$3410 DB06881 (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE small molecule 210.1217 solid 2,3-diketo-5-methylthiopentyl-1-phosphate enolase BE0003741 Geobacillus kaustophilus (strain HTA426) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q5L1E2 2,3-diketo-5-methylthiopentyl-1-phosphate enolase Geobacillus kaustophilus (strain HTA426) magnesium ion bindingribulose-bisphosphate carboxylase activity2,3-diketo-5-methylthiopentyl-1-phosphate enolase activityL-methionine biosynthetic process from methylthioadenosinecarbon fixationL-methionine biosynthetic process from S-adenosylmethionine Ribulose-bisphosphate carboxylase activity Catalyzes the enolization of 2,3-diketo-5-methylthiopentyl-1-phosphate (DK-MTP-1-P) into 2-hydroxy-3-keto-5-methylthiopentenyl-1-phosphate (HK-MTPenyl-1-P). 4693703299443352223761411AE PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organophosphorus compounds Organic phosphoric acids and derivatives Phosphate esters This compound belongs to the class of organic compounds known as phosphate esters. These are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group. Phosphate esters Acryloyl compoundsAlpha-branched alpha,beta-unsaturated ketonesAlpha-hydroxy ketonesBeta ketoaldehydesEnonesHydrocarbon derivativesOrganic phosphoric acids Acryloyl-groupAliphatic acyclic compoundAlpha,beta-unsaturated ketoneAlpha-branched alpha,beta-unsaturated-ketoneAlpha-hydroxy ketoneBeta-ketoaldehydeCarbonyl groupEnoneHydrocarbon derivativeKetoneOrganic phosphateOrganooxygen compoundPhosphoric acid ester dkLF`HSBzP|LddqTtrZiijBJP 1AE CCCC(=O)C(\O)=C\OP(O)(O)=O InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4- HEBDCWKDNSCZMW-XQRVVYSFSA-N C6H11O6P 6.402999670331255 1.3647880549404947 -4.54091135209599 104.06000000000002 44.8884 !BmpK~@K]}mpJw@k]}mpJw_[\Bmww~@K\B NsPn0XkG8802$F!8V8)9#F&1k&8!1V0FFF8#2*1*F880 DB08176 (1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE small molecule 177.2181 solid Amine oxidase [flavin-containing] B BE0002196 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27338 Amine oxidase [flavin-containing] B Xp11.23 Human mitochondrionmitochondrial inner membranemitochondrial envelopemitochondrial outer membraneintegral component of membraneextracellular exosomeprimary amine oxidase activityflavin adenine dinucleotide bindingelectron carrier activitypositive regulation of dopamine metabolic processresponse to lipopolysaccharidehydrogen peroxide biosynthetic processnegative regulation of serotonin secretionresponse to toxic substanceresponse to drugxenobiotic metabolic processresponse to corticosteroneresponse to ethanolresponse to selenium ionresponse to aluminum ionsmall molecule metabolic processsubstantia nigra developmentdopamine catabolic process Primary amine oxidase activity Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine. 4693712999444647MFG PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Halobenzenes This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. Fluorobenzenes Aryl fluoridesHydrocarbon derivativesOrganofluoridesPrimary aldimines AldimineAromatic homomonocyclic compoundAryl fluorideAryl halideFluorobenzeneHydrocarbon derivativeImineOrganofluorideOrganohalogen compoundOrganonitrogen compoundPrimary aldimine dkn@`CBPRYWUff`@je@@ MFG FC1=CC=C(CCC(=C)C=N)C=C1 InChI=1S/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2 CFVUPEQWSFCCFT-UHFFFAOYSA-N C11H12FN 8.516208300026229 23.85 62.7085 !BN@px\vvppMfw_x@pL[~_ympJw@aJpN@s~@Df@N@pRlK\BpL[~@Ox@pMg@qfvpDk@xC@ :xzxyyvzjqnxdzynv_jZxrHzogFTE9m4JI0lS9mAxFOLotN1A1t6aMPW1188uHKg1BBD0cH4a8BN48HJR2F10 DB07905 (1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione small molecule 378.3732 solid Mitogen-activated protein kinase 1 BE0000923 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P28482 Mitogen-activated protein kinase 1 22q11.2|22q11.21 Human pseudopodiumextracellular exosomemicrotubule organizing centernucleusnucleoplasmcytoplasmperikaryonmitochondrionprotein complexcaveoladendrite cytoplasmlate endosomemitotic spindlecytoskeletonfocal adhesionaxonmicrotubule cytoskeletonGolgi apparatusearly endosomecytosolDNA bindingMAP kinase activityATP bindingprotein serine/threonine kinase activityphosphatase bindingRNA polymerase II carboxy-terminal domain kinase activityviral processresponse to exogenous dsRNAcaveolin-mediated endocytosistrachea formationpositive regulation of cell proliferationpositive regulation of telomerase activitypeptidyl-threonine phosphorylationstress-activated MAPK cascadeactivation of MAPKK activitycellular response to granulocyte macrophage colony-stimulating factor stimulusTRIF-dependent toll-like receptor signaling pathwayresponse to estrogenpositive regulation of telomere cappingT cell receptor signaling pathwaylong-term synaptic potentiationtoll-like receptor 10 signaling pathwayapoptotic processcellular response to heatpositive regulation of telomere maintenance via telomeraseaxon guidancepeptidyl-serine phosphorylationpositive regulation of translationtoll-like receptor 2 signaling pathwayfibroblast growth factor receptor signaling pathwaycytosine metabolic processsmall GTPase mediated signal transductionsensory perception of painregulation of cellular response to heatcellular response to DNA damage stimulusregulation of stress-activated MAPK cascadetoll-like receptor 3 signaling pathwayinsulin receptor signaling pathwayERBB signaling pathwaysynaptic transmissionregulation of cytoskeleton organizationepidermal growth factor receptor signaling pathwaysignal transductiontoll-like receptor 4 signaling pathwayMAPK cascadenegative regulation of cell differentiationlung morphogenesiscell cycleregulation of early endosome to late endosome transportFc-gamma receptor signaling pathway involved in phagocytosisERK1 and ERK2 cascadetoll-like receptor 5 signaling pathwayneurotrophin TRK receptor signaling pathwayresponse to toxic substancemammary gland epithelial cell proliferationchemotaxisJAK-STAT cascade involved in growth hormone signaling pathwayregulation of Golgi inheritanceinnate immune responseB cell receptor signaling pathwaytoll-like receptor 9 signaling pathwayprotein phosphorylationlipopolysaccharide-mediated signaling pathwayMAPK import into nucleusresponse to stressregulation of protein stabilityFc-epsilon receptor signaling pathwaytoll-like receptor signaling pathwayRas protein signal transductionplatelet activationMyD88-dependent toll-like receptor signaling pathwayregulation of sequence-specific DNA binding transcription factor activitypositive regulation of cell migrationtoll-like receptor TLR1vascular endothelial growth factor receptor signaling pathwaytranscription, DNA-templatedMyD88-independent toll-like receptor signaling pathwayresponse to epidermal growth factorpositive regulation of transcription, DNA-templatedblood coagulationtoll-like receptor TLR6labyrinthine layer blood vessel developmentactivation of MAPK activitypositive regulation of peptidyl-threonine phosphorylation Rna polymerase ii carboxy-terminal domain kinase activity Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK1/ERK2 and MAPK3/ERK1 are the 2 MAPKs which play an important role in the MAPK/ERK cascade. They participate also in a signaling cascade initiated by activated KIT and KITLG/SCF. Depending on the cellular context, the MAPK/ERK cascade mediates diverse biological functions such as cell growth, adhesion, survival and differentiation through the regulation of transcription, translation, cytoskeletal rearrangements. The MAPK/ERK cascade plays also a role in initiation and regulation of meiosis, mitosis, and postmitotic functions in differentiated cells by phosphorylating a number of transcription factors. About 160 substrates have already been discovered for ERKs. Many of these substrates are localized in the nucleus, and seem to participate in the regulation of transcription upon stimulation. However, other substrates are found in the cytosol as well as in other cellular organelles, and those are responsible for processes such as translation, mitosis and apoptosis. Moreover, the MAPK/ERK cascade is also involved in the regulation of the endosomal dynamics, including lysosome processing and endosome cycling through the perinuclear recycling compartment (PNRC); as well as in the fragmentation of the Golgi apparatus during mitosis. The substrates include transcription factors (such as ATF2, BCL6, ELK1, ERF, FOS, HSF4 or SPZ1), cytoskeletal elements (such as CANX, CTTN, GJA1, MAP2, MAPT, PXN, SORBS3 or STMN1), regulators of apoptosis (such as BAD, BTG2, CASP9, DAPK1, IER3, MCL1 or PPARG), regulators of translation (such as EIF4EBP1) and a variety of other signaling-related molecules (like ARHGEF2, DCC, FRS2 or GRB10). Protein kinases (such as RAF1, RPS6KA1/RSK1, RPS6KA3/RSK2, RPS6KA2/RSK3, RPS6KA6/RSK4, SYK, MKNK1/MNK1, MKNK2/MNK2, RPS6KA5/MSK1, RPS6KA4/MSK2, MAPKAPK3 or MAPKAPK5) and phosphatases (such as DUSP1, DUSP4, DUSP6 or DUSP16) are other substrates which enable the propagation the MAPK/ERK signal to additional cytosolic and nuclear targets, thereby extending the specificity of the cascade. Mediates phosphorylation of TPR in respons to EGF stimulation. May play a role in the spindle assembly checkpoint. Phosphorylates PML and promotes its interaction with PIN1, leading to PML degradation.Acts as a transcriptional repressor. Binds to a [GC]AAA[GC] consensus sequence. Repress the expression of interferon gamma-induced genes. Seems to bind to the promoter of CCL5, DMP1, IFIH1, IFITM1, IRF7, IRF9, LAMP3, OAS1, OAS2, OAS3 and STAT1. Transcriptional activity is independent of kinase activity. 9929643994443768105274HMY PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Zearalenones This compound belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene. Zearalenones 1,2-diolsAlkyl aryl ethersAnisolesCarboxylic acid estersCyclic ketonesDialkyl ethersEpoxidesHydrocarbon derivativesLactonesMethoxyphenolsMonocarboxylic acids and derivativesOxacyclic compoundsSecondary alcoholsVinylogous acids 1,2-diolAlcoholAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundBenzenoidCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCyclic ketoneDialkyl etherEtherHydrocarbon derivativeKetoneLactoneMethoxyphenolMonocarboxylic acid or derivativesOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxiranePolyolSecondary alcoholVinylogous acidZearalenone-skeleton fmw@H@@HeyOYkrJIQQQQGQKIIS[SoAZMjBhJJZjZbjDhLPFai@zHAP HMY [H][C@@]12C[C@]([H])(O)[C@]([H])(O)C(=O)\C=C/C[C@]([H])(C)OC(=O)C3=C(O)C=C(OC)C=C3[C@@]1([H])O2 InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1 SSNQAUBBJYCSMY-KNTMUCJRSA-N C19H22O8 12.425224435229335 9.474741354591869 -3.2662629454875995 125.82000000000002 94.97549999999997 !B@k_}bK]}b@Hqo|R`BH_XPkwydknxc|b@I`Fig_otzHXPks]BHLMtMKMtHc}bOrHXc| =v:rImming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. 1713928417016423 P08254 Stromelysin-1 11q22.3 Human proteinaceous extracellular matrixextracellular regionextracellular spacezinc ion bindingcalcium ion bindingendopeptidase activitymetalloendopeptidase activitycollagen catabolic processextracellular matrix disassemblyextracellular matrix organizationcellular response to nitric oxideproteolysispositive regulation of protein oligomerizationnegative regulation of hydrogen peroxide metabolic processpositive regulation of oxidative stress-induced cell deathregulation of cell migrationcellular response to amino acid stimulus Zinc ion binding Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase. 5287415465068031222111 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Alkyl aryl ethersAminosulfonyl compoundsAzacyclic compoundsBenzenesulfonamidesCarbonyl compoundsHydrocarbon derivativesHydroxamic acidsOrganonitrogen compoundsPhenol ethersPyrrolidinecarboxamidesSulfonamides Alkyl aryl etherAlpha-amino acid amideAminosulfonyl compoundAromatic heteromonocyclic compoundAzacycleBenzenesulfonamideBenzenoidCarbonyl groupCarboxamide groupEtherHydrocarbon derivativeHydroxamic acidMonocyclic benzene moietyOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPhenol etherPyrrolidinePyrrolidine carboxylic acid or derivativesPyrrolidine-2-carboxamideSulfonamideSulfonic acid derivativeSulfonyl 1G49 fcwqq@L^CACdejt@QdHrRPqQQIJYEKRJiJuZJuPU@tUKUTHiMH@ CCCCOC1=CC=C(C=C1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(C)(=O)=O InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1 ULDXUWXTVRRUND-SWLSCSKDSA-N C16H25N3O7S2 10.59812487820346 8.705179416689685 -4.8652740898735924 142.11 101.32399999999997 !BmpJw__x@mpJw@ox@mwwB|MwpmpK~@K\Bmww~@K\Bmwvw@k]}`C~_{]}g~w_[\Bg~w_[\Bmwvw@oymwt xvojcymVbDVm9Vh0X9mc4C50mFFV88#FFGmN!VBFN40FB0F8$FF028!21$1Q!4#F%2010 DB02253 (1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol small molecule 434.6533 solid Apocarotenoid-15,15'-oxygenase BE0002716 Synechocystis sp. (strain PCC 6803 / Kazusa) P74334 Apocarotenoid-15,15'-oxygenase Synechocystis sp. (strain PCC 6803 / Kazusa) metal ion bindingdioxygenase activity Metal ion binding Cleaves a number of carotenals and carotenols in the all-trans configuration at the 15-15' double bond producing retinal or retinol, respectively. Also shows activity toward lycopenals and the corresponding alcohols. Does not cleave beta-carotene or lycopene. 39930528750246506703212394993ON ChEBIPubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing 8 isoprene units. Triterpenoids Cyclic alcohols and derivativesHydrocarbon derivativesLong-chain fatty alcoholsPrimary alcoholsSecondary alcohols AlcoholAliphatic homomonocyclic compoundCyclic alcoholFatty acylFatty alcoholHydrocarbon derivativeLong chain fatty alcoholOrganooxygen compoundPrimary alcoholSecondary alcoholTriterpenoid 2BIW e`PPD@@@OlbbRbbjTVRbrRbrTUCEUMTsSMLtsUPPHQRLoJIJffZv` OC\C(C)=C\C=C\C(\C)=C/C=C/C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1 FNAJVVMDXCOSFY-VFGOXHQXSA-N C30H42O2 18.907213404525137 16.75904463664036 -1.089784856860705 40.46 149.43130000000005 !B_jyDjD@wWg~pruZ[VkB~ngR vj7@vQbeLSe3eykF0XMPJX_4FF1dXJ0Jd90M0FG04#904K8!6010V02L&4!FF0cFN0V#V!V0F0 DB02409 (1r,4s)-2-Azabornane small molecule 139.238 solid 469363744650908236680012BN PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Piperidines This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Piperidines Azacyclic compoundsDialkylaminesHydrocarbon derivativesPyrrolidines Aliphatic heteropolycyclic compoundAmineAzacycleHydrocarbon derivativeOrganonitrogen compoundPiperidinePyrrolidineSecondary aliphatic amineSecondary amine 1N23 dev@@@RfegFZZjjjRDt@ CC1(C)[C@H]2CC[C@]1(C)NC2 InChI=1S/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/t7-,9-/m0/s1 OLTRGBMOWPXXIG-CBAPKCEASA-N C9H17N 11.354123392142153 12.03 42.753499999999995 !BKAagKAaSTv]N`F\l`@_YQ|ZYQ}SFFU`_x_FbpXmw~@ELXmpJw@ox@`@ ;j;irImming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. 1713928417016423 P20035 Hypoxanthine-guanine-xanthine phosphoribosyltransferase Plasmodium falciparum (isolate FCR-3 / Gambia) cytoplasmguanine phosphoribosyltransferase activityxanthine phosphoribosyltransferase activitynucleotide bindinghypoxanthine phosphoribosyltransferase activitymetal ion bindingGMP salvageIMP salvageXMP salvage Xanthine phosphoribosyltransferase activity Converts guanine to guanosine monophosphate, and hypoxanthine to inosine monophosphate. Transfers the 5-phosphoribosyl group from 5-phosphoribosylpyrophosphate onto the purine. Works with guanine, hypoxanthine and xanthine. Plays a central role in the generation of purine nucleotides through the purine salvage pathway. 4693629746507599IRP PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Pyrrolopyrimidines This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Pyrrolopyrimidines 1,2-aminoalcohols1,2-diolsAralkylaminesAzacyclic compoundsDialkylaminesHeteroaromatic compoundsHydrocarbon derivativesLactamsMonoalkyl phosphatesOrganic phosphoric acidsPyrimidonesPyrrolidinesSecondary alcoholsSubstituted pyrroles 1,2-aminoalcohol1,2-diolAlcoholAlkyl phosphateAmineAralkylamineAromatic heteropolycyclic compoundAzacycleHeteroaromatic compoundHydrocarbon derivativeLactamMonoalkyl phosphateOrganic phosphateOrganic phosphoric acid derivativeOrganonitrogen compoundOrganooxygen compoundPhosphoric acid esterPyrimidinePyrimidonePyrrolePyrrolidinePyrrolopyrimidineSecondary alcoholSecondary aliphatic amineSecondary amineSubstituted pyrrole 1CJB fnsIr@NASVBLDUYhOCIILUDhlihdliZbdmVjjjhHFfHcDIRVd@ O[C@H]1[C@H](COP(O)(O)=O)N[C@H]([C@@H]1O)c1cnc2c1N=CNC2=O InChI=1S/C11H14N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7-,9-,10-/m0/s1 BNBLIPPJYHOAER-YNAXYJCJSA-N C11H14N4O7P 6.504944072419736 1.4953555832960541 8.681065407757146 177.89 72.38419999999999 !BSh@XTv\l`@_YQ|ZYQ}SFFU`_x_FbpXmw~@ELXmpJw@ox@`@ ;jv:irUyzfyxNejhuUjMhyPpMuso5znG@nSGeRBrwCYT9aqeRe0VpLm0s_GHCV50JG84S0B0VP2c!WX0lV DB02158 (1s)-1-(9-Deazaadenin-9-Yl)-1,4,5-Trideoxy-1,4-Imino-5-Methylthio-D-Ribitol small molecule 297.377 solid S-methyl-5'-thioadenosine phosphorylase5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase BE0001128BE0002007 HumanEscherichia coli (strain K12) Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34.Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. 17139284170164231713928417016423 Q13126P0AF12 S-methyl-5'-thioadenosine phosphorylase5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase 9p21 HumanEscherichia coli (strain K12) cytoplasmnucleuscytosolextracellular exosomephosphorylase activityS-methyl-5-thioadenosine phosphorylase activitypolyamine metabolic processsulfur amino acid metabolic processnucleobase-containing compound metabolic processL-methionine biosynthetic process from methylthioadenosinepurine ribonucleoside salvagecellular nitrogen compound metabolic processsmall molecule metabolic processpurine-containing compound salvagecytosolmethylthioadenosine nucleosidase activityadenosylhomocysteine nucleosidase activityL-methionine biosynthetic process from methylthioadenosineL-methionine biosynthetic process from S-adenosylmethioninenucleoside catabolic process S-methyl-5-thioadenosine phosphorylase activityMethylthioadenosine nucleosidase activity Catalyzes the reversible phosphorylation of S-methyl-5'-thioadenosine (MTA) to adenine and 5-methylthioribose-1-phosphate. Involved in the breakdown of MTA, a major by-product of polyamine biosynthesis. Responsible for the first step in the methionine salvage pathway after MTA has been generated from S-adenosylmethionine. Has broad substrate specificity with 6-aminopurine nucleosides as preferred substrates.Catalyzes the irreversible cleavage of the glycosidic bond in both 5'-methylthioadenosine (MTA) and S-adenosylhomocysteine (SAH/AdoHcy) to adenine and the corresponding thioribose, 5'-methylthioribose and S-ribosylhomocysteine, respectively. Can also use 5'-isobutylthioadenosine, 5'-n-butylthioadenosine, S-adenosyl-D-homocysteine, decarboxylated adenosylhomocysteine, deaminated adenosylhomocysteine and S-2-aza-adenosylhomocysteine as substrates. 4693631446508814MTM PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Pyrrolopyrimidines This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Pyrrolopyrimidines 1,2-aminoalcohols1,2-diolsAralkylaminesAzacyclic compoundsCarboxamidinesDialkylaminesDialkylthioethersHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesPropargyl-type 1,3-dipolar organic compoundsPyrrolidinesSecondary alcoholsSubstituted pyrrolesSulfenyl compounds 1,2-aminoalcohol1,2-diolAlcoholAmidineAmineAralkylamineAromatic heteropolycyclic compoundAzacycleCarboxylic acid amidineDialkylthioetherHeteroaromatic compoundHydrocarbon derivativeOrganic 1,3-dipolar compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPrimary aliphatic aminePrimary aminePropargyl-type 1,3-dipolar organic compoundPyrrolePyrrolidinePyrrolopyrimidineSecondary alcoholSecondary aliphatic amineSecondary amineSubstituted pyrroleSulfenyl compoundThioether 1Y6R fbmhb@BV|gOE@BDiyYvyWVB]zJZjjjYfjjfIRLPeF@@ CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)C1=CNC2=C1N=CN[C@H]2N InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12-/m1/s1 YLCQGEBEQIBOOJ-XKBJCNPTSA-N C12H19N5O2S 13.540744864251664 12.92560780635434 8.636479209172693 118.69 79.1663 !BYrqeGv]S`Ak\Bb@JH_x@ ;jAzsa1D6w0qhNj81V2CFcXNFK@FZ1V3F0W!@F80NBXJX6XX080V50F#1#10418F404!F0V!120WV DB03724 (1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol small molecule 158.221 solid 4693677046505336XAA PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organonitrogen compounds Amines Aralkylamines This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Aralkylamines 1,2-aminoalcoholsAzacyclic compoundsHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesSecondary alcoholsThiazoles 1,2-aminoalcoholAlcoholAralkylamineAromatic heteromonocyclic compoundAzacycleAzoleHeteroaromatic compoundHydrocarbon derivativeOrganoheterocyclic compoundOrganooxygen compoundPrimary aliphatic aminePrimary amineSecondary alcoholThiazole 1E9W deUH`LXPBLdTVafUSMUHRy@@ C[C@@H](O)[C@@H](N)C1=NC=CS1 InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5-/m1/s1 QWDNYLFSFTUIKH-RFZPGFLSSA-N C6H10N2OS 14.544510361983242 7.667032286644508 59.14 39.523199999999996 !B[^H_[\B@hbH@ha}`C~_x`BmpJH@hc}bGw~@Ox@bOtBbGvwb@Jw@ha}ms}mpJH[^H_PJH :xjtyyirjz7xepNXb_DUbpZukb@HRFFHc08k_GoJZ9kO98P_02N2G802Z!FV482%102F12$203410 DB04300 (1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate small molecule 500.0755 solid 12196946506539I4P PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives This compound belongs to the class of organic compounds known as inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Inositol phosphates CyclohexanolsHydrocarbon derivativesMonoalkyl phosphatesOrganic phosphoric acids Aliphatic homomonocyclic compoundAlkyl phosphateCyclohexanolHydrocarbon derivativeInositol phosphateMonoalkyl phosphateOrganic phosphateOrganic phosphoric acid derivativePhosphoric acid esterSecondary alcohol 1Z2O fcg@d`HHpPRk^CENV}GM^p^Ao@oaWprRSFJJISJSJjQRZ\uUUUTuTtuLhfSbdmIr@@ O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6+ ZAWIXNGTTZTBKV-NIPYSYMMSA-N C6H16O18P4 0.7888942306067928 0.3517604435120556 307.49999999999994 79.2666 !Bb@Jw__vH@k^w@k]}`C~_{\Bb@Jw@hc}mww~@Ox@@hbHWvwmpJH@`JwbOq}b@ :xjtyyirjz7xepNXb_DUbpZukb@HRFFHc08k_GoJZ9kO98P_02N2G802Z!FV482%102F12$203410 DB01729 (1s,3s,4s)-1,3,4-Triphospho-Myo-Inositol small molecule 420.0956 solid 43945546506250784I3S PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives This compound belongs to the class of organic compounds known as inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Inositol phosphates 1,2-diolsCyclohexanolsHydrocarbon derivativesMonoalkyl phosphatesOrganic phosphoric acids 1,2-diolAliphatic homomonocyclic compoundAlkyl phosphateCyclohexanolHydrocarbon derivativeInositol phosphateMonoalkyl phosphateOrganic phosphateOrganic phosphoric acid derivativePhosphoric acid esterPolyolSecondary alcohol metabolicmetabolic DB00171DB01378DB01729DB00171DB01373DB01378DB01592DB01729DB04160 Adenosine triphosphateMagnesium(1s,3s,4s)-1,3,4-Triphospho-Myo-InositolAdenosine triphosphateCalciumMagnesiumIron(1s,3s,4s)-1,3,4-Triphospho-Myo-InositolDiphosphate O95989Q6PFW1Q92551Q9H8X2Q9UNW1Q13572Q8NFU5Q15735P23677O15327P49441P29218Q96PE3Q9NPH2Q9NPH2Q8NFU5Q13572Q9H8X2Q9UNW1P23677Q15735P49441P29218Q9UGB7Q96PE3Q8N3E9Q9Y2I7Q92562Q08AM6P42356Q8NEB9Q99570Q14457Q9C0C7P42336Q8WUK0 Inositol Phosphate MetabolismInositol Metabolism SMP00462SMP00011 1Z2P facA{@HHpPRk^CENZmzCpMxE|LddqbbbTrdr\fgMUUUUMTuLhfSddmIr@@ O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1 MMWCIQZXVOZEGG-MLQGYMEPSA-N C6H15O15P3 1.036823557327442 0.5363206524866495 -3.6688996734755257 260.96999999999997 68.3937 !Bpu]WwMphJLNa_w@bDCUgjEJLLhp}phpu]pHbcC\BHhpw@bJLMpHbcC\BHhpw@b :Sdtsqir5vrvetF1b7XR3zV42bR2k0J62010FG3w4!9dFV0F#N!4Z20J0801VV4V&2&3410 DB07221 (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM small molecule 419.3906 solid Geranylgeranyl pyrophosphate synthase BE0003570 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O95749 Geranylgeranyl pyrophosphate synthase 1q43 Human cytosolmetal ion bindingfarnesyltranstransferase activitydimethylallyltranstransferase activitygeranyltranstransferase activityisoprenoid metabolic processgeranylgeranyl diphosphate biosynthetic processsmall molecule metabolic processcholesterol biosynthetic processfarnesyl diphosphate biosynthetic processgeranyl diphosphate biosynthetic process Metal ion binding Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins. 248368159944369222376377742 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organophosphorus compounds Organic phosphonic acids and derivatives Bisphosphonates This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Bisphosphonates Hydrocarbon derivativesOrganic cationsOrganic phosphonic acids Aliphatic acyclic compoundBisphosphonateHydrocarbon derivativeOrganic cationOrganophosphonic acid fic@sDHHqpT`^EOAW`j\ddlTblbJRRRRZjZjjjjj@@ 742 CCCCCCCCCCCC[P+](C)(C)CC(P(O)(O)=O)P(O)(O)=O InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1 QCMHKGWUOSRYCF-UHFFFAOYSA-O C16H38O6P3 1.9086569326660001 1.1528981766304485 115.06 104.30879999999998 !Bg~wXc}g~H__yb@JH[_}bGw~@Hc| zptp4ZNK8V4J412B28#N2H$9302#V102010V)F10F2!V,8#2144!406030 DB07634 (2,6-DIMETHYL-PHENOXY)-ACETIC ACID small molecule 180.2005 solid Gag-Pol polyprotein BE0001732 HIV-2 Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P04584 Gag-Pol polyprotein HIV-2 Zinc ion binding Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shutt off translation.Matrix protein p17: Targets the polyprotein to the plasma membrane via a multipartite membrane-binding signal, that includes its myristoylated N-terminus. Matrix protein is part of the pre-integration complex. Implicated in the release from host cell mediated by Vpu. Binds to RNA.Capsid protein p24: Forms the conical core that encapsulates the genomic RNA-nucleocapsid complex in the virion. Most core are conical, with only 7% tubular. The core is constituted by capsid protein hexamer subunits. The core is disassembled soon after virion entry (By similarity). Host restriction factors such as TRIM5-alpha or TRIMCyp bind retroviral capsids and cause premature capsid disassembly, leading to blocks in reverse transcription. Capsid restriction by TRIM5 is one of the factors which restricts HIV-1 to the human species. Host PIN1 apparently facilitates the virion uncoating. On the other hand, interactions with PDZD8 or CYPA stabilize the capsid.Nucleocapsid protein p7: Encapsulates and protects viral dimeric unspliced genomic RNA (gRNA). Binds these RNAs through its zinc fingers. Acts as a nucleic acid chaperone which is involved in rearangement of nucleic acid secondary structure during gRNA retrotranscription. Also facilitates template switch leading to recombination. As part of the polyprotein, participates to gRNA dimerization, packaging, tRNA incorporation and virion assembly.Protease: Aspartyl protease that mediates proteolytic cleavages of Gag and Gag-Pol polyproteins during or shortly after the release of the virion from the plasma membrane. Cleavages take place as an ordered, step-wise cascade to yield mature proteins. This process is called maturation. Displays maximal activity during the budding process just prior to particle release from the cell. Also cleaves Nef and Vif, probably concomitantly with viral structural proteins on maturation of virus particles. Hydrolyzes host EIF4GI and PABP1 in order to shut off the capped cellular mRNA translation. The resulting inhibition of cellular protein synthesis serves to ensure maximal viral gene expression and to evade host immune response (By similarity).Reverse transcriptase/ribonuclease H: Multifunctional enzyme that converts the viral RNA genome into dsDNA in the cytoplasm, shortly after virus entry into the cell. This enzyme displays a DNA polymerase activity that can copy either DNA or RNA templates, and a ribonuclease H (RNase H) activity that cleaves the RNA strand of RNA-DNA heteroduplexes in a partially processive 3' to 5' endonucleasic mode. Conversion of viral genomic RNA into dsDNA requires many steps. A tRNA(3)-Lys binds to the primer-binding site (PBS) situated at the 5'-end of the viral RNA. RT uses the 3' end of the tRNA primer to perform a short round of RNA-dependent minus-strand DNA synthesis. The reading proceeds through the U5 region and ends after the repeated (R) region which is present at both ends of viral RNA. The portion of the RNA-DNA heteroduplex is digested by the RNase H, resulting in a ssDNA product attached to the tRNA primer. This ssDNA/tRNA hybridizes with the identical R region situated at the 3' end of viral RNA. This template exchange, known as minus-strand DNA strong stop transfer, can be either intra- or intermolecular. RT uses the 3' end of this newly synthesized short ssDNA to perform the RNA-dependent minus-strand DNA synthesis of the whole template. RNase H digests the RNA template except for two polypurine tracts (PPTs) situated at the 5'-end and near the center of the genome. It is not clear if both polymerase and RNase H activities are simultaneous. RNase H probably can proceed both in a polymerase-dependent (RNA cut into small fragments by the same RT performing DNA synthesis) and a polymerase-independent mode (cleavage of remaining RNA fragments by free RTs). Secondly, RT performs DNA-directed plus-strand DNA synthesis using the PPTs that have not been removed by RNase H as primers. PPTs and tRNA primers are then removed by RNase H. The 3' and 5' ssDNA PBS regions hybridize to form a circular dsDNA intermediate. Strand displacement synthesis by RT to the PBS and PPT ends produces a blunt ended, linear dsDNA copy of the viral genome that includes long terminal repeats (LTRs) at both ends.Integrase: Catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre-integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allows the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5'-ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5'-ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration. 1013699944410591599DBA PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Phenoxyacetic acid derivatives Alkyl aryl ethersCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesPhenol ethers Alkyl aryl etherAromatic homomonocyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeEtherHydrocarbon derivativeMonocarboxylic acid or derivativesOrganooxygen compoundPhenol etherPhenoxyacetate dklL@@PdfufYTvj@b@@@ DBA CC1=CC=CC(C)=C1OCC(O)=O InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12) MLBCURLNKYKBEQ-UHFFFAOYSA-N C10H12O3 4.04264781395432 -4.88334097669632 46.53 48.688199999999995 !B`Bw@h`B`Bw__x@mpJH@k\Bg~w_[_}bOvw@oy`Bw_[_}b@Jw@oyg| :QnDnOr8F6oVJAgIs0WVN2H048K9Y10VMmV54XV1Nk96k5V021V1210_0ccW611814dc0eJ!B1!F411V4k0 DB07327 (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE small molecule X1KA97Q99G 440.129 solid Gag-Pol polyproteinGag-Pol polyprotein BE0002050BE0003804 HIV-1HIV-1 Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P03366P03367 Gag-Pol polyproteinGag-Pol polyprotein HIV-1HIV-1 host multivesicular bodyviral nucleocapsidhost cell nucleushost cell plasma membranevirion membraneDNA-directed DNA polymerase activityaspartic-type endopeptidase activityexoribonuclease H activitylipid bindingRNA-directed DNA polymerase activityzinc ion bindingRNA bindingstructural molecule activityDNA bindingRNA-DNA hybrid ribonuclease activityDNA recombinationestablishment of integrated proviral latencysuppression by virus of host gene expressionDNA integrationviral penetration into host nucleusviral release from host cellinduction by virus of host cysteine-type endopeptidase activity involved in apoptotic processviral entry into host cellhost cell nucleushost cell plasma membranevirion membranehost multivesicular bodyviral nucleocapsidzinc ion bindingRNA bindingstructural molecule activityDNA bindingRNA-DNA hybrid ribonuclease activityDNA-directed DNA polymerase activityaspartic-type endopeptidase activityexoribonuclease H activitylipid bindingRNA-directed DNA polymerase activityDNA integrationviral penetration into host nucleusviral release from host cellinduction by virus of host cysteine-type endopeptidase activity involved in apoptotic processviral entry into host cellDNA recombinationestablishment of integrated proviral latencysuppression by virus of host gene expression Zinc ion bindingZinc ion binding Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shutt off translation.Matrix protein p17: Targets the polyprotein to the plasma membrane via a multipartite membrane-binding signal, that includes its myristoylated N-terminus. Matrix protein is part of the pre-integration complex. Implicated in the release from host cell mediated by Vpu. Binds to RNA.Capsid protein p24: Forms the conical core that encapsulates the genomic RNA-nucleocapsid complex in the virion. Most core are conical, with only 7% tubular. The core is constituted by capsid protein hexamer subunits. The core is disassembled soon after virion entry (By similarity). Host restriction factors such as TRIM5-alpha or TRIMCyp bind retroviral capsids and cause premature capsid disassembly, leading to blocks in reverse transcription. Capsid restriction by TRIM5 is one of the factors which restricts HIV-1 to the human species. Host PIN1 apparently facilitates the virion uncoating. On the other hand, interactions with PDZD8 or CYPA stabilize the capsid.Nucleocapsid protein p7: Encapsulates and protects viral dimeric unspliced genomic RNA (gRNA). Binds these RNAs through its zinc fingers. Acts as a nucleic acid chaperone which is involved in rearangement of nucleic acid secondary structure during gRNA retrotranscription. Also facilitates template switch leading to recombination. As part of the polyprotein, participates to gRNA dimerization, packaging, tRNA incorporation and virion assembly.Protease: Aspartyl protease that mediates proteolytic cleavages of Gag and Gag-Pol polyproteins during or shortly after the release of the virion from the plasma membrane. Cleavages take place as an ordered, step-wise cascade to yield mature proteins. This process is called maturation. Displays maximal activity during the budding process just prior to particle release from the cell. Also cleaves Nef and Vif, probably concomitantly with viral structural proteins on maturation of virus particles. Hydrolyzes host EIF4GI and PABP1 in order to shut off the capped cellular mRNA translation. The resulting inhibition of cellular protein synthesis serves to ensure maximal viral gene expression and to evade host immune response (By similarity).Reverse transcriptase/ribonuclease H: Multifunctional enzyme that converts the viral RNA genome into dsDNA in the cytoplasm, shortly after virus entry into the cell. This enzyme displays a DNA polymerase activity that can copy either DNA or RNA templates, and a ribonuclease H (RNase H) activity that cleaves the RNA strand of RNA-DNA heteroduplexes in a partially processive 3' to 5' endonucleasic mode. Conversion of viral genomic RNA into dsDNA requires many steps. A tRNA(3)-Lys binds to the primer-binding site (PBS) situated at the 5'-end of the viral RNA. RT uses the 3' end of the tRNA primer to perform a short round of RNA-dependent minus-strand DNA synthesis. The reading proceeds through the U5 region and ends after the repeated (R) region which is present at both ends of viral RNA. The portion of the RNA-DNA heteroduplex is digested by the RNase H, resulting in a ssDNA product attached to the tRNA primer. This ssDNA/tRNA hybridizes with the identical R region situated at the 3' end of viral RNA. This template exchange, known as minus-strand DNA strong stop transfer, can be either intra- or intermolecular. RT uses the 3' end of this newly synthesized short ssDNA to perform the RNA-dependent minus-strand DNA synthesis of the whole template. RNase H digests the RNA template except for two polypurine tracts (PPTs) situated at the 5'-end and near the center of the genome. It is not clear if both polymerase and RNase H activities are simultaneous. RNase H probably can proceed both in a polymerase-dependent (RNA cut into small fragments by the same RT performing DNA synthesis) and a polymerase-independent mode (cleavage of remaining RNA fragments by free RTs). Secondly, RT performs DNA-directed plus-strand DNA synthesis using the PPTs that have not been removed by RNase H as primers. PPTs and tRNA primers are then removed by RNase H. The 3' and 5' ssDNA PBS regions hybridize to form a circular dsDNA intermediate. Strand displacement synthesis by RT to the PBS and PPT ends produces a blunt ended, linear dsDNA copy of the viral genome that includes long terminal repeats (LTRs) at both ends.Integrase: Catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre-integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allows the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5'-ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5'-ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration.Gag-Pol polyprotein and Gag polyprotein may regulate their own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, Gag-Pol and Gag would promote translation, whereas at high concentration, the polyproteins encapsidate genomic RNA and then shutt off translation (By similarity).Matrix protein p17 targets Gag and Gag-pol polyproteins to the plasma membrane via a multipartite membrane-binding signal, that includes its myristoylated N-terminus (By similarity). Matrix protein is part of the pre-integration complex. Implicated in the release from host cell mediated by Vpu. Binds to RNA (By similarity).Capsid protein p24: Forms the conical core that encapsulates the genomic RNA-nucleocapsid complex in the virion. Most core are conical, with only 7% tubular. The core is constituted by capsid protein hexamer subunits. The core is disassembled soon after virion entry (By similarity). Host restriction factors such as TRIM5-alpha or TRIMCyp bind retroviral capsids and cause premature capsid disassembly, leading to blocks in reverse transcription. Capsid restriction by TRIM5 is one of the factors which restricts HIV-1 to the human species. Host PIN1 apparently facilitates the virion uncoating. On the other hand, interactions with PDZD8 or CYPA stabilize the capsid.Nucleocapsid protein p7 encapsulates and protects viral dimeric unspliced genomic RNA (gRNA). Binds these RNAs through its zinc fingers. Acts as a nucleic acid chaperone which is involved in rearangement of nucleic acid secondary structure during gRNA retrotranscription. Also facilitates template switch leading to recombination. As part of the polyprotein, participates to gRNA dimerization, packaging, tRNA incorporation and virion assembly.The aspartyl protease mediates proteolytic cleavages of Gag and Gag-Pol polyproteins during or shortly after the release of the virion from the plasma membrane. Cleavages take place as an ordered, step-wise cascade to yield mature proteins. This process is called maturation. Displays maximal activity during the budding process just prior to particle release from the cell. Also cleaves Nef and Vif, probably concomitantly with viral structural proteins on maturation of virus particles. Hydrolyzes host EIF4GI and PABP1 in order to shut off the capped cellular mRNA translation. The resulting inhibition of cellular protein synthesis serves to ensure maximal viral gene expression and to evade host immune response (By similarity).Reverse transcriptase/ribonuclease H (RT) is a multifunctional enzyme that converts the viral RNA genome into dsDNA in the cytoplasm, shortly after virus entry into the cell. This enzyme displays a DNA polymerase activity that can copy either DNA or RNA templates, and a ribonuclease H (RNase H) activity that cleaves the RNA strand of RNA-DNA heteroduplexes in a partially processive 3' to 5' endonucleasic mode. Conversion of viral genomic RNA into dsDNA requires many steps. A tRNA(3)-Lys binds to the primer-binding site (PBS) situated at the 5'-end of the viral RNA. RT uses the 3' end of the tRNA primer to perform a short round of RNA-dependent minus-strand DNA synthesis. The reading proceeds through the U5 region and ends after the repeated (R) region which is present at both ends of viral RNA. The portion of the RNA-DNA heteroduplex is digested by the RNase H, resulting in a ssDNA product attached to the tRNA primer. This ssDNA/tRNA hybridizes with the identical R region situated at the 3' end of viral RNA. This template exchange, known as minus-strand DNA strong stop transfer, can be either intra- or intermolecular. RT uses the 3' end of this newly synthesized short ssDNA to perform the RNA-dependent minus-strand DNA synthesis of the whole template. RNase H digests the RNA template except for two polypurine tracts (PPTs) situated at the 5'-end and near the center of the genome. It is not clear if both polymerase and RNase H activities are simultaneous. RNase H probably can proceed both in a polymerase-dependent (RNA cut into small fragments by the same RT performing DNA synthesis) and a polymerase-independent mode (cleavage of remaining RNA fragments by free RTs). Secondly, RT performs DNA-directed plus-strand DNA synthesis using the PPTs that have not been removed by RNase H as primers. PPTs and tRNA primers are then removed by RNase H. The 3' and 5' ssDNA PBS regions hybridize to form a circular dsDNA intermediate. Strand displacement synthesis by RT to the PBS and PPT ends produces a blunt ended, linear dsDNA copy of the viral genome that includes long terminal repeats (LTRs) at both ends (By similarity).Integrase: Catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre-integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allows the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5'-ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5'-ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration. 44610699443798393550AAA PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides AcetophenonesAminotoluenesAryl alkyl ketonesAryl bromidesBenzoyl derivativesBromobenzenesHydrocarbon derivativesOrganobromidesPhenylacetamidesPhenylalkylaminesPrimary carboxylic acid amidesSecondary alkylarylaminesSubstituted anilinesVinylogous amides AcetophenoneAlpha-amino acid amideAmineAminotolueneAnilineAralkylamineAromatic homomonocyclic compoundAryl alkyl ketoneAryl bromideAryl halideAryl ketoneBenzenoidBenzoylBromobenzeneCarbonyl groupCarboxamide groupCarboxylic acid amideHalobenzeneHydrocarbon derivativeKetoneMonocyclic benzene moietyOrganobromideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPhenylacetamidePhenylalkylaminePrimary carboxylic acid amideSecondary aliphatic/aromatic amineSecondary amineSubstituted anilineTolueneVinylogous amide fncPa@IVMdFIsDrJJIQRjJFIQI`du`Hbi``X`aP`@ AAA [H][C@@](NC1=CC(C)=CC=C1C(C)=O)(C(N)=O)C1=C(Br)C=CC=C1Br InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1 FELUFXCUIYHAPB-INIZCTEOSA-N C17H16Br2N2O2 14.009580206103998 12.16131438345081 -0.6677834036740737 72.19 99.20610000000003 !Bg~w_Xa}g~_{]}bGvw@oyYuLXTqh_YQ}SYp zxzrLaNKdX4R404@eB0_V82mVVF08#46G05!F10k0401V0YZ08V4J0F!11!c11094041$6#304VV DB08314 (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE small molecule 267.079 solid Biotin carboxylase BE0004154 Escherichia coli (strain K12) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P24182 Biotin carboxylase Escherichia coli (strain K12) cytoplasmcytosolATP bindingmetal ion bindingacetyl-CoA carboxylase activitybiotin carboxylase activityfatty acid biosynthetic processmalonyl-CoA biosynthetic processnegative regulation of fatty acid biosynthetic process Metal ion binding This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the carboxyl group to form malonyl-CoA. 2527155499444785OA1 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Acetophenones This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones 2,5-disubstituted oxazolesAryl bromidesAryl ketonesAzacyclic compoundsBenzoyl derivativesBromobenzenesHeteroaromatic compoundsHydrocarbon derivativesOrganobromidesOxacyclic compoundsPrimary aromatic amines 2,5-disubstituted 1,3-oxazoleAcetophenoneAmineAromatic heteromonocyclic compoundAryl bromideAryl halideAryl ketoneAzacycleAzoleBenzoylBromobenzeneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeKetoneOrganobromideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacycleOxazolePrimary aminePrimary aromatic amine foAPb@KNDhFIdTRTtLRUNFm@DMMP`@@ OA1 NC1=NC=C(O1)C(=O)C1=CC(Br)=CC=C1 InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13) YDCMMVTWXORJGO-UHFFFAOYSA-N C10H7BrN2O2 13.582294688991315 1.317251276508373 69.12 59.0169 !BNdnPuHjKUW|zPyCz]KBAbyCKdLCukrZhPC|~_si\SrMmUHe@}XCuhvu xvLvgvqmjCum9wtX13Mfhfp0MJgnao0FVCFK0l12g4lV0oTS0N071o6N030V!20@J8_B3381D48080V01!V0 DB07883 (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE small molecule 291.3868 solid Ig gamma-1 chain C region BE0002815 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P01857 Ig gamma-1 chain C region 14q32.33 Human Immunoglobulin receptor binding 44647699444354393817HBC PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Linear diarylheptanoids AcetophenonesAlpha-amino ketonesAralkylaminesAromatic monoterpenoidsAryl alkyl ketonesBenzoyl derivativesBicyclic monoterpenoidsCyclohexylaminesHydrocarbon derivativesMonoalkylamines AcetophenoneAlpha-aminoketoneAmineAralkylamineAromatic homopolycyclic compoundAromatic monoterpenoidAryl alkyl ketoneAryl ketoneBenzenoidBenzoylBicyclic monoterpenoidCarbonyl groupCyclohexylamineHydrocarbon derivativeKetoneLinear 1,7-diphenylheptane skeletonMonocyclic benzene moietyMonoterpenoidNorbornane monoterpenoidOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary amine ffsa@@F@rJJJQKQQZJkJ|ZsdejtEPUPD@TDpQp`UAb@@ HBC [H][C@]12CC[C@]([H])(C1)[C@](N)(C(=O)C1=CC=CC=C1)[C@]2([H])C1=CC=CC=C1 InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1 XJQDTOANLAPEIM-JRBPQWBISA-N C20H21NO 7.938561671707818 43.09 88.0581 !BbGvH@ha}b@K~@Ha}b@JH__x@b@K~_x`B`BHX`B zxzpoZRKdX48714iT88_V80H0V!839V46H04AgF11H06!V!4%W08011!B0104ZV6#4VF041984Z0 DB07955 (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE small molecule 286.122 solid Chymotrypsin-like elastase family member 1 BE0003758 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q9UNI1 Chymotrypsin-like elastase family member 1 12q13 Human extracellular spacemetal ion bindingserine-type endopeptidase activityregulation of cell differentiationregulation of cell proliferationmulticellular organism growthpost-embryonic developmentpositive regulation of transcription from RNA polymerase II promoternegative regulation of transcription from RNA polymerase II promoterWnt signaling pathwayproteolysisexocrine pancreas developmentpancreas morphogenesisinflammatory response Serine-type endopeptidase activity Acts upon elastin. 4634717994444263824992IBR PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetic acid derivatives This compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic acid derivatives Alkyl bromidesAryl-aldehydesBenzaldehydesBenzoyl derivativesCarboxylic acid estersHydrocarbon derivativesMonocarboxylic acids and derivativesOrganobromidesPrimary aromatic aminesSubstituted anilines AldehydeAlkyl bromideAlkyl halideAmineAnilineAromatic homomonocyclic compoundAryl-aldehydeBenzaldehydeBenzoylCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterHydrocarbon derivativeMonocarboxylic acid or derivativesOrganobromideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPhenylacetatePrimary aminePrimary aromatic amineSubstituted aniline f`aab@OXhxFHdjvsJykUSPDC@@@ IBR NC1=CC(C=O)=C(CC(=O)OCCBr)C=C1 InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2 SMKXVWWBCFWRMP-UHFFFAOYSA-N C11H12BrNO3 3.13550183696578 69.39000000000001 65.7459 !BbOw~_x`B`BH@k\BXFW~@Ox@KAbw@f@ZmpH@k_}@k^w@gvw@Ox zxzp7_tKdH4B0K6iNB0WXN0PV0F193904LmV58Z031F1601V0fW08V04d0c01SYF09121Z861084!40G1a0nV DB07958 (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID small molecule 274.315 solid Group IIE secretory phospholipase A2 BE0003768 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q9NZK7 Group IIE secretory phospholipase A2 1p36.13 Human extracellular regioncalcium ion bindingphospholipase A2 activityphosphatidylcholine acyl-chain remodelingphosphatidylethanolamine acyl-chain remodelingphosphatidylglycerol acyl-chain remodelingphosphatidylinositol acyl-chain remodelingphosphatidylserine acyl-chain remodelinginflammatory responsesmall molecule metabolic processglycerophospholipid biosynthetic processphospholipid metabolic processlipid catabolic processphosphatidic acid biosynthetic process Phospholipase a2 activity PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids. 44773999444429394751IDA PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Indolyl carboxylic acids and derivatives Azacyclic compoundsBenzenoidsCarbonyl compoundsCarboxylic acidsHeteroaromatic compoundsHydrocarbon derivativesIndolesMonocarboxylic acids and derivativesOrganonitrogen compoundsPrimary carboxylic acid amidesSubstituted pyrroles Aromatic heteropolycyclic compoundAzacycleBenzenoidCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideCarboxylic acid derivativeHeteroaromatic compoundHydrocarbon derivativeIndoleIndolyl carboxylic acid derivativeMonocarboxylic acid or derivativesOrganonitrogen compoundOrganooxygen compoundPrimary carboxylic acid amidePyrroleSubstituted pyrrole fbuQ`@NY@aNQSJJIJIEIRVeFZ``bjia@@ IDA CCCC1=CC2=C(NC(CC(N)=O)=C2)C(CC(O)=O)=C1 InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20) OMLOGGCSARAIGZ-UHFFFAOYSA-N C15H18N2O3 14.855819416618633 4.603580781870993 -3.19289574951839 96.18 75.70259999999999 !B`BH@k\B`BH_[]}b@Jw@oybGw~@K]}mww~_x`BbOs~_xa}bOw~@Oyb@JHH`BmwvH_Xa}`C~_x`BbGvH_X`BbGt ]Qyxvzxez_gmyemCjAhUoVxMj5W28bLg81qVVHJ1mB41nWeW48BpV0Dg040VJ#1X488F09!a0I0 DB03949 (2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr small molecule 492.587 solid Thermolysin BE0001346 Geobacillus stearothermophilus Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. 1713928417016423 P43133 Thermolysin Geobacillus stearothermophilus extracellular regionmetalloendopeptidase activitymetal ion binding Metalloendopeptidase activity Extracellular zinc metalloprotease. 4693684046505869TI2 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides AlkylthiolsAlpha amino acid amidesAmino fatty acidsAmphetamines and derivativesCarbonyl compoundsCarboxylic acidsFatty amidesHydrocarbon derivativesMonocarboxylic acids and derivativesN-acyl-aliphatic-alpha amino acidsOrganonitrogen compoundsPhenols and derivativesPhenylpropanoic acidsPhenylpropylaminesSecondary carboxylic acid amides 3-phenylpropanoic-acidAlkylthiolAlpha peptideAlpha-amino acid amideAlpha-amino acid or derivativesAmino fatty acidAmphetamine or derivativesAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideFatty acylFatty amideHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyN-acyl-aliphatic-alpha amino acidN-acyl-alpha amino acid or derivativesN-acyl-alpha-amino acidN-substituted-alpha-amino acidOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPhenolPhenylpropylamineSecondary carboxylic acid amide 1QF0 elZTJH@JOBGIedP@cHhhlhhdhdUMDeDkLekHac`XZfhJAh`hF`@HCBA\QJ@@ OC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](S)CC1=CC=CC=C1 InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24+/m1/s1 GIVBBFGMRNXKPE-SMIHKQSGSA-N C27H28N2O5S 9.076872733796506 3.741527976089213 -4.057424790594516 115.72999999999999 135.3995 !B_[\BbK_|bOvHHc}bOrH_ybOp zxSYpVLBl10K3$40V!2VV(601!108%9&2(4(8#V!2&3010 DB03163 (2-[2-Ketopropylthio]Ethanesulfonate small molecule 198.26 solid 2-oxopropyl-CoM reductase, carboxylating BE0001784 Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2) Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. 1713928417016423 Q56839 2-oxopropyl-CoM reductase, carboxylating Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2) cellflavin adenine dinucleotide binding2-oxopropyl-CoM reductase (carboxylating) activitycell redox homeostasispropylene catabolic process Flavin adenine dinucleotide binding Catalyzes the reductive cleavage of the thioether linkage of 2-ketopropyl-coenzyme M, and the subsequent carboxylation of the ketopropyl cleavage product, yielding the products acetoacetate and free coenzyme M. 44323146505444KPC PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Sulfonic acids and derivatives Sulfonic acids This compound belongs to the class of organic compounds known as sulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Sulfonic acids Alkanesulfonic acidsDialkylthioethersHydrocarbon derivativesKetonesSulfenyl compoundsSulfonyls Aliphatic acyclic compoundAlkanesulfonic acidCarbonyl groupDialkylthioetherHydrocarbon derivativeKetoneOrganooxygen compoundOrganosulfur compoundSulfenyl compoundSulfonic acidSulfonylThioether 1MO9 dmTBPHSI@HXHrRRiIQZjf@@ CC(=O)CSCCS(O)(=O)=O InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9) CRNXHFXAXBWIRH-UHFFFAOYSA-N C5H10O4S2 18.701534994825842 -1.0283747342347125 -7.485668347060685 71.44 43.5645 !B`Bw@h`B`C~@K\Bb@K~@H`B`Bw@h`B`BH_[\Bb@JH@ox@bGvw@h`B`Bw_P zpvpL_OK8k4J4G2BHN0G0N2H$93A20FnX102!GV960W!21k5XKH18V88HF0c3$VF10@5444F40aBI0 DB07028 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID small molecule 416.626 solid Aldose reductase BE0000747 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P15121 Aldose reductase 7q35 Human cell projection cytoplasmperinuclear region of cytoplasmSchwann cell microvilluscytoplasmextracellular spaceSchmidt-Lanterman incisurecytosolextracellular exosomeparanodal junctionnucleoplasmmast cell granuleglyceraldehyde oxidoreductase activityaldo-keto reductase (NADP) activityelectron carrier activityalditoldaunorubicin metabolic processsteroid metabolic processdoxorubicin metabolic processpositive regulation of smooth muscle cell proliferationcellular response to methylglyoxaltissue homeostasisnorepinephrine metabolic processresponse to stresscellular response to peptidecellular response to hydrogen peroxidepositive regulation of JAK-STAT cascadeinner medullary collecting duct developmentmaternal process involved in female pregnancysmall molecule metabolic processnaphthalene metabolic processfructose biosynthetic processresponse to water deprivationsorbitol biosynthetic processfructose metabolic processresponse to thyroid hormonestress-activated protein kinase signaling cascadecarbohydrate metabolic processC21-steroid hormone biosynthetic process Glyceraldehyde oxidoreductase activity Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies. 160586299944349917218348388 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Benzamides This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group. N-benzylbenzamides 4-halobenzoic acids and derivativesAlkyl aryl ethersAryl bromidesAryl chloridesAryl fluoridesBenzoyl derivativesBenzylaminesBromobenzenesCarbonyl compoundsCarboxylic acidsChlorobenzenesFluorobenzenesHydrocarbon derivativesMonocarboxylic acids and derivativesOrganobromidesOrganochloridesOrganofluoridesOrganonitrogen compoundsPhenol ethersPhenoxyacetic acid derivativesPhenylmethylaminesSalicylamidesSecondary carboxylic acid amides 4-halobenzoic acid or derivativesAlkyl aryl etherAromatic homomonocyclic compoundAryl bromideAryl chlorideAryl fluorideAryl halideBenzoic acid or derivativesBenzoylBenzylamineBromobenzeneCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid derivativeChlorobenzeneEtherFluorobenzeneHalobenzeneHydrocarbon derivativeMonocarboxylic acid or derivativesN-benzylbenzamideOrganobromideOrganochlorideOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPhenol etherPhenoxyacetatePhenylmethylamineSalicylamideSecondary carboxylic acid amide fas`S@IZ|whLQdaVHrJIJEISQQIYJTyGL@QTpPQS@@@ 388 OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=C(F)C=C(Br)C=C1 InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22) ZLIGBZRXAQNUFO-UHFFFAOYSA-N C16H12BrClFNO4 12.843915468083662 2.973582032109015 -1.3532009154852793 75.63 89.83749999999999 !BnlPDijvtdd_^nG}QPdqvArpB|qwDaUM}qHWMRwXGK@IvADGZtiS__L]AwFV^zLcKwEb|xW[o\rEvxKSAFBtp ;vzv;xzxvyvzUzBH@QAzjEvShaS@fYzXE1m09Q_RZF7YanHZzZGEBu0YtCd615GWX0B52F2VJ3FJCFVVFV DB08674 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE small molecule 435.4772 solid Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alphaProtein farnesyltransferase subunit beta BE0002373BE0002372 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P49354P49356 Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alphaProtein farnesyltransferase subunit beta 8p1114q23-q24 HumanHuman cytoplasmCAAX-protein geranylgeranyltransferase complexprotein farnesyltransferase complexmicrotubule associated complexcytosolmicrotubule bindingacetylcholine receptor regulator activityprotein geranylgeranyltransferase activityCAAX-protein geranylgeranyltransferase activityprotein farnesyltransferase activityRab geranylgeranyltransferase activityalpha-tubulin bindingcellular component disassembly involved in execution phase of apoptosisprotein farnesylationprotein geranylgeranylationregulation of rhodopsin mediated signaling pathwayprogrammed cell deathrhodopsin mediated signaling pathwayapoptotic processphototransduction, visible lightneurotransmitter receptor metabolic processtransforming growth factor beta receptor signaling pathwaypositive regulation of deacetylase activitypositive regulation of tubulin deacetylationmicrotubule associated complexcytosolprotein farnesyltransferase complexdrug bindingzinc ion bindingisoprenoid bindingfarnesyltranstransferase activityprotein farnesyltransferase activitypeptide bindingphototransduction, visible lightrhodopsin mediated signaling pathwayresponse to cytokineresponse to organic cyclic compoundpositive regulation of cell cycleresponse to inorganic substancepositive regulation of nitric-oxide synthase biosynthetic processpositive regulation of fibroblast proliferationnegative regulation of cell proliferationwound healingprotein farnesylationregulation of rhodopsin mediated signaling pathway Rab geranylgeranyltransferase activityZinc ion binding Essential subunit of both the farnesyltransferase and the geranylgeranyltransferase complex. Contributes to the transfer of a farnesyl or geranylgeranyl moiety from farnesyl or geranylgeranyl diphosphate to a cysteine at the fourth position from the C-terminus of several proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. May positively regulate neuromuscular junction development downstream of MUSK via its function in RAC1 prenylation and activation.Essential subunit of the farnesyltransferase complex. Catalyzes the transfer of a farnesyl moiety from farnesyl diphosphate to a cysteine at the fourth position from the C-terminus of several proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. 2364657799445145U49 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Phenylpropanoids and polyketides Macrolactams This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Macrolactams Alpha amino acids and derivativesAralkylaminesAzacyclic compoundsBenzonitrilesCarbonyl compoundsDialkylaminesDiarylethersHeteroaromatic compoundsHydrocarbon derivativesLactamsN-substituted imidazolesNaphthalenesNitrilesOxacyclic compoundsPyrrolidine-2-onesTertiary aminesTertiary carboxylic acid amides 2-pyrrolidoneAlpha-amino acid or derivativesAmineAralkylamineAromatic heteropolycyclic compoundAzacycleAzoleBenzenoidBenzonitrileCarbonitrileCarbonyl groupCarboxamide groupCarboxylic acid derivativeDiaryl etherEtherHeteroaromatic compoundHydrocarbon derivativeImidazoleLactamMacrolactamN-substituted imidazoleNaphthaleneNitrileOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacyclePyrrolidinePyrrolidoneSecondary aliphatic amineSecondary amineTertiary amineTertiary carboxylic acid amide ehVZD@@DFDa`PJlbbbbftRTVbrbvtRahxlBbJZFVNn~Zj``HBRjhBNABC@`@ U49 [H][C@@]12CCN(C1=O)C1=C3C=C(OC4=C(C=CC(CN5C=NC=C5CN2)=C4)C#N)C=CC3=CC=C1 InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1 USPFJPDEADLGIG-HSZRJFAPSA-N C26H21N5O2 17.648719054655075 6.67976617616038 83.18 124.12169999999999 !B\eQxknUdZe_V~G~N{GqnASbfzUdE_OmYAVcpvxG}NInAqT[|~tKkZDGV}hol[lYacn}Tg[ZqBtrS~xgyvrS [rProtein farnesyltransferase subunit beta BE0002373BE0002372 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P49354P49356 Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alphaProtein farnesyltransferase subunit beta 8p1114q23-q24 HumanHuman cytoplasmCAAX-protein geranylgeranyltransferase complexprotein farnesyltransferase complexmicrotubule associated complexcytosolmicrotubule bindingacetylcholine receptor regulator activityprotein geranylgeranyltransferase activityCAAX-protein geranylgeranyltransferase activityprotein farnesyltransferase activityRab geranylgeranyltransferase activityalpha-tubulin bindingcellular component disassembly involved in execution phase of apoptosisprotein farnesylationprotein geranylgeranylationregulation of rhodopsin mediated signaling pathwayprogrammed cell deathrhodopsin mediated signaling pathwayapoptotic processphototransduction, visible lightneurotransmitter receptor metabolic processtransforming growth factor beta receptor signaling pathwaypositive regulation of deacetylase activitypositive regulation of tubulin deacetylationmicrotubule associated complexcytosolprotein farnesyltransferase complexdrug bindingzinc ion bindingisoprenoid bindingfarnesyltranstransferase activityprotein farnesyltransferase activitypeptide bindingphototransduction, visible lightrhodopsin mediated signaling pathwayresponse to cytokineresponse to organic cyclic compoundpositive regulation of cell cycleresponse to inorganic substancepositive regulation of nitric-oxide synthase biosynthetic processpositive regulation of fibroblast proliferationnegative regulation of cell proliferationwound healingprotein farnesylationregulation of rhodopsin mediated signaling pathway Rab geranylgeranyltransferase activityZinc ion binding Essential subunit of both the farnesyltransferase and the geranylgeranyltransferase complex. Contributes to the transfer of a farnesyl or geranylgeranyl moiety from farnesyl or geranylgeranyl diphosphate to a cysteine at the fourth position from the C-terminus of several proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. May positively regulate neuromuscular junction development downstream of MUSK via its function in RAC1 prenylation and activation.Essential subunit of the farnesyltransferase complex. Catalyzes the transfer of a farnesyl moiety from farnesyl diphosphate to a cysteine at the fourth position from the C-terminus of several proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. 4693717399445147U66 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Phenylpropanoids and polyketides Macrolactams This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Macrolactams Alkyl aryl ethersAlpha amino acids and derivativesAralkylaminesAzacyclic compoundsCarbonyl compoundsDialkylaminesHeteroaromatic compoundsHydrocarbon derivativesLactamsN-substituted imidazolesNaphthalenesNitrilesOxacyclic compoundsPyrrolidine-2-onesTertiary aminesTertiary carboxylic acid amides 2-pyrrolidoneAlkyl aryl etherAlpha-amino acid or derivativesAmineAralkylamineAromatic heteropolycyclic compoundAzacycleAzoleBenzenoidCarbonitrileCarbonyl groupCarboxamide groupCarboxylic acid derivativeEtherHeteroaromatic compoundHydrocarbon derivativeImidazoleLactamMacrolactamN-substituted imidazoleNaphthaleneNitrileOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacyclePyrrolidinePyrrolidoneSecondary aliphatic amineSecondary amineTertiary amineTertiary carboxylic acid amide ed^ZD@@DFJehPBdfYf~Ug]meomhxlBbrFVNn~AZj``HBJZjjg`ZppHzhvH@@ U66 [H][C@]12CCN(C1=O)C1=CC=CC3=CC=C(O[C@@]4([H])CC(CN5C=NC=C5CCN2)=CC[C@]4([H])C#N)C=C13 InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26+/m1/s1 GBEQWWUQNVMGMR-PSUQPPDWSA-N C27H27N5O2 17.658688223153526 7.609149944931755 83.17999999999999 129.92469999999997 !BlF[\Mp{PcQ]P[acbE{HoD[s{oOlKJyhHTzRC~HtWTFy\R|QcQ^ME{s{KqDoDXtWcQ\oDR|QcQ^C~Ks{ ;j;ir=htjbzwUYyC_vjzkwohzdxQPrRrsXb6saD5T0m8mccl6ELq608Xpo@kNIJ9FFkFVV38c% DB08520 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE small molecule 437.5696 solid Peptidyl-prolyl cis-trans isomerase FKBP1A BE0000695 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P62942 Peptidyl-prolyl cis-trans isomerase FKBP1A 20p13 Human terminal cisternacytoplasmZ discmembraneextracellular matrixendoplasmic reticulum membranecytosolextracellular exosomeFK506 bindingmacrolide bindingion channel bindingpeptidyl-prolyl cis-trans isomerase activitysignal transducer activitytype I transforming growth factor beta receptor bindingactivin bindingSMAD bindingtransforming growth factor beta receptor bindingnegative regulation of protein phosphatase type 2B activityregulation of immune responsepositive regulation of I-kappaB kinase/NF-kappaB signalingcalcium ion transmembrane transportpositive regulation of protein bindingprotein maturation by protein foldingprotein peptidyl-prolyl isomerizationtransforming growth factor beta receptor signaling pathwayprotein refolding'de novo' protein foldingregulation of activin receptor signaling pathwayamyloid fibril formationprotein foldingregulation of amyloid precursor protein catabolic processT cell activationchaperone-mediated protein foldingregulation of protein localizationpositive regulation of protein ubiquitinationextracellular fibril organizationregulation of ryanodine-sensitive calcium-release channel activityheart trabecula formationheart morphogenesisSMAD protein complex assemblyventricular cardiac muscle tissue morphogenesis Type i transforming growth factor beta receptor binding Keeps in an inactive conformation TGFBR1, the TGF-beta type I serine/threonine kinase receptor, preventing TGF-beta receptor activation in absence of ligand. Recruites SMAD7 to ACVR1B which prevents the association of SMAD2 and SMAD3 with the activin receptor complex, thereby blocking the activin signal. May modulate the RYR1 calcium channel activity. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides. 44564699444991SB1 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Phenylpropanoids and polyketides Macrolide lactams This compound belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Macrolide lactams Alpha amino acid estersAzacyclic compoundsCarboxylic acid estersCyclic ketonesHydrocarbon derivativesHydropyridinesLactamsLactonesMacrolactamsMacrolides and analoguesMonocarboxylic acids and derivativesOxacyclic compoundsPiperidinesTertiary aminesTertiary carboxylic acid amides Aliphatic heteropolycyclic compoundAlpha-amino acid esterAmineAzacycleCarbonyl groupCarboxamide groupCarboxylic acid derivativeCarboxylic acid esterCyclic ketoneHydrocarbon derivativeHydropyridineKetoneLactamLactoneMacrolactamMacrolideMacrolide lactamMonocarboxylic acid or derivativesOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacyclePiperidineTertiary amineTertiary carboxylic acid amide eo`XF@@D@FGOHjlbbbbbtbburTVRRRTBn^Zijjfjijjjj@b`@ SB1 [H][C@@]12CCCCN1C(=O)C(=O)C(C)(C)COC(=O)CCCCCCCCCCCOC2=O InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1 VUCSBBBCFXBFFY-IBGZPJMESA-N C24H39NO6 -2.6265466114035494 89.97999999999999 116.67819999999996 !Bg~w_Xa}g~w@oybGvw_[]}bGvw@k\Bb@K~_{]}`BH_Xa}mpJw@oy`BwXa} LNsH42818V$24F801VN0H!F!2120HHV58!30F16$20V02G2l080980F810284020V!4#5F2010 DB07500 (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one small molecule 338.397 solid Group IIE secretory phospholipase A2 BE0003768 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q9NZK7 Group IIE secretory phospholipase A2 1p36.13 Human extracellular regioncalcium ion bindingphospholipase A2 activityphosphatidylcholine acyl-chain remodelingphosphatidylethanolamine acyl-chain remodelingphosphatidylglycerol acyl-chain remodelingphosphatidylinositol acyl-chain remodelingphosphatidylserine acyl-chain remodelinginflammatory responsesmall molecule metabolic processglycerophospholipid biosynthetic processphospholipid metabolic processlipid catabolic processphosphatidic acid biosynthetic process Phospholipase a2 activity PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids. 5321765994439714479431BVL PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones This compound belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. 3-prenylated chalcones 2'-HydroxychalconesAcetophenonesAcryloyl compoundsAlkyl aryl ethersAnisolesAryl ketonesBenzoyl derivativesCinnamylphenolsEnonesHydrocarbon derivativesHydroxycinnamic acids and derivativesMethoxybenzenesMethoxyphenolsStyrenesVinylogous acids 2'-hydroxychalcone3-prenylated chalconeAcetophenoneAcryloyl-groupAlkyl aryl etherAlpha,beta-unsaturated ketoneAnisoleAromatic homomonocyclic compoundAryl ketoneBenzenoidBenzoylCarbonyl groupCinnamic acid or derivativesCinnamylphenolEnoneEtherHydrocarbon derivativeHydroxycinnamic acid or derivativesKetoneMethoxybenzeneMethoxyphenolMonocyclic benzene moietyOrganooxygen compoundPhenolPhenol etherStyreneVinylogous acid fik@P@@\|OHhheDleDdddXiZSUhFBHJBRh@Pi@ BVL COC1=CC(O)=C(C=C1CC=C(C)C)C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ ZUGCRBMNFSAUOC-YRNVUSSQSA-N C21H22O4 9.080504951155486 8.02818990239253 -4.858005623496112 66.76 101.54480000000001 !B`BH@k\Bmww~@K\BbOrw__x@mpJwHc|mww~@K\BmrHOx@mwvw@k]}mpK~_{]}mww~_p [rzyzjnUejjguAAHhhYtLSco3bFl@36LZ80bN4b60ZX@8YVmFBN0x0kNZVW8V#F!X!42080b0I0 DB08401 (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID small molecule 382.3221 solid Penicillin-binding protein 1B BE0004313 Streptococcus pneumoniae Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O70038 Penicillin-binding protein 1B Streptococcus pneumoniae Penicillin binding 167412099944487220572517PL7 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as n-acyl-aliphatic-alpha amino acids. These are alpha amino acids carrying a N-acylated aliphatic chain. N-acyl-aliphatic-alpha amino acids Alkyl aryl ethersCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesOxime ethersPhenol ethersSecondary carboxylic acid amidesTricarboxylic acids and derivatives Alkyl aryl etherAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideEtherHydrocarbon derivativeMonocyclic benzene moietyN-acyl-aliphatic-alpha amino acidOrganonitrogen compoundOrganooxygen compoundOxime etherPhenol etherSecondary carboxylic acid amideTricarboxylic acid or derivatives fm{QH@BV@afcAbdnQSQIIJJEQRiQISVtuUMTsT@AAUDLP PL7 [H][C@@](CO\N=C(/CCC(O)=O)C(O)=O)(NC(=O)COC1=CC=CC=C1)C(O)=O InChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1 LDNKNKRRFZRLIG-HWQJWEFDSA-N C16H18N2O9 3.4267598706631026 2.830842366138592 -2.050062195076994 171.81999999999996 86.37260000000002 !BbOs~@Hc}b@Jw@hc|bGw~@Hc}mrw_x@mp zJPl61818!F0F04F80W0N2H%23#m018%86)21F)V302)F%Y0G0 DB07818 (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE small molecule 232.063 solid Botulinum neurotoxin type A BE0004101 Clostridium botulinum Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P10845 Botulinum neurotoxin type A Clostridium botulinum Zinc ion binding Inhibits acetylcholine release. The botulinum toxin binds with high affinity to peripheral neuronal presynaptic membrane to the secretory vesicle protein SV2. It binds directly to the largest luminal loop of SV2A, SV2B and SV2C. It is then internalized by receptor-mediated endocytosis. The C-terminus of the heavy chain (H) is responsible for the adherence of the toxin to the cell surface while the N-terminus mediates transport of the light chain from the endocytic vesicle to the cytosol. After translocation, the light chain (L) hydrolyzes the 197-Gln-|-Arg-198 bond in SNAP-25, thereby blocking neurotransmitter release. Inhibition of acetylcholine release results in flaccid paralysis, with frequent heart or respiratory failure. 11708451994442899883173GB4 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. Cinnamic acids and derivatives Aryl chloridesCarbonyl compoundsDichlorobenzenesHydrocarbon derivativesHydroxamic acidsOrganochloridesOrganonitrogen compoundsPhenylpropenesStyrenes 1,3-dichlorobenzeneAromatic homomonocyclic compoundAryl chlorideAryl halideBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid derivativeChlorobenzeneCinnamic acid or derivativesHalobenzeneHydrocarbon derivativeHydroxamic acidMonocyclic benzene moietyOrganochlorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPhenylpropeneStyrene dg^DPCvpbIbDfYU~vz@`ZZ@ch GB4 ONC(=O)\C=C\C1=CC=C(Cl)C=C1Cl InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+ LHTLDFWBUPYUDR-DUXPYHPUSA-N C9H7Cl2NO2 14.086259037717095 9.550670767392946 -5.137241299206713 49.33 56.25630000000001 !Bg~wXc}g~H_yb@Jw_Xa}bOvw_X`BmvwK_}mrw[_| wswJZ4V08!H01040801084&2$F!N%86/%V!2$4#F$86V30 DB08492 (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID small molecule 256.3395 solid Arachidonate 15-lipoxygenase BE0000309 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P16050 Arachidonate 15-lipoxygenase 17p13.3 Human membraneplasma membranecytosolextrinsic component of cytoplasmic side of plasma membranelipid particleiron ion bindingarachidonate 12-lipoxygenase activityarachidonate 15-lipoxygenase activityeoxin A4 synthase activityhepoxilin A3 synthase activityhepoxilin-epoxide hydrolase activityphosphatidylinositol-4,5-bisphosphate bindingpositive regulation of heterotypic cell-cell adhesioncellular response to calcium ionapoptotic cell clearanceregulation of engulfment of apoptotic cellpositive regulation of ERK1 and ERK2 cascadebone mineralizationregulation of peroxisome proliferator activated receptor signaling pathwayarachidonic acid metabolic processcellular response to interleukin-13response to endoplasmic reticulum stressleukotriene metabolic processhepoxilin biosynthetic processlipoxygenase pathwaylipoxin A4 biosynthetic processinflammatory responsenegative regulation of adaptive immune responsesmall molecule metabolic processossificationphosphatidylethanolamine biosynthetic processpositive regulation of actin filament polymerizationwound healingpositive regulation of cell-substrate adhesion Phosphatidylinositol-4,5-bisphosphate binding Non-heme iron-containing dioxygenase that catalyzes the stereo-specific peroxidation of free and esterified polyunsaturated fatty acids generating a spectrum of bioactive lipid mediators. Converts arachidonic acid into 12-hydroperoxyeicosatetraenoic acid/12-HPETE and 15-hydroperoxyeicosatetraenoic acid/15-HPETE. Also converts linoleic acid to 13-hydroperoxyoctadecadienoic acid. May also act on (12S)-hydroperoxyeicosatetraenoic acid/(12S)-HPETE to produce hepoxilin A3. Probably plays an important role in the immune and inflammatory responses. Through the oxygenation of membrane-bound phosphatidylethanolamine in macrophages may favor clearance of apoptotic cells during inflammation by resident macrophages and prevent an autoimmune response associated with the clearance of apoptotic cells by inflammatory monocytes. In parallel, may regulate actin polymerization which is crucial for several biological processes, including macrophage function. May also regulate macrophage function through regulation of the peroxisome proliferator activated receptor signaling pathway. Finally, it is also involved in the cellular response to IL13/interleukin-13. In addition to its role in the immune and inflammatory responses, may play a role in epithelial wound healing in the cornea maybe through production of lipoxin A4. May also play a role in endoplasmic reticulum stress response and the regulation of bone mass. 10308106994449638483572RS7 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Cinnamic acids Carbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesPhenylpropenesStyrenes Aromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCinnamic acidHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganooxygen compoundPhenylpropeneStyrene fly@`@@HR[VYWuUQffBCJj`DLP RS7 CCCCCCC#CC1=CC=CC=C1\C=C\C(O)=O InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+ KRDSGPLHVQJFLM-BUHFOSPRSA-N C17H20O2 4.072468128789471 37.3 76.73800000000001 !Bb@K~@Ha}g~H@ha}b@K~_xa}bOvH@oybOt xtur4akK8@0R014Zq8V0VN0H1080F0C202H0506011k#1V08!101H0F848820V01&X%1!L0A0 DB07979 (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID small molecule 195.1721 solid D-amino-acid oxidase BE0004141 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P14920 D-amino-acid oxidase 12q24 Human peroxisomecytosolperoxisomal membraneperoxisomal matrixD-amino-acid oxidase activitycofactor bindingFAD bindingreceptor bindingprotein dimerization activityD-serine catabolic processD-serine metabolic processcellular nitrogen compound metabolic processsmall molecule metabolic processglyoxylate metabolic processproline catabolic processdopamine biosynthetic processD-alanine catabolic process Receptor binding Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids accumulated during aging. Acts on a variety of D-amino acids with a preference for those having small hydrophobic side chains followed by those bearing polar, aromatic, and basic groups. Does not act on acidic amino acids. 4693711399444450IM3 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Phenylpropanoic acids Carbonyl compoundsCarboxylic acidsCatecholsHydrocarbon derivativesKetiminesMonocarboxylic acids and derivatives 1,2-diphenol3-phenylpropanoic-acidAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeImineKetimineMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compoundPhenol dg^B@BAMoHiieDeBimM@DP@@ IM3 OC(=O)C(=N)CC1=CC(O)=C(O)C=C1 InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14) VFINRVRRNHRWEQ-UHFFFAOYSA-N C9H9NO4 9.27710540523681 3.621774971340112 2.6013953018141325 101.61 59.14540000000001 !Be|HoW^}e}w``b}]{tH`i]\XW~H@b}CqtOgPbBNHJWWFENKtOgPbB zwzlLWOGdF4F0J0DF80lVN2H$8092B4n218!11F84%4!X1m08808#V!204!1V40FF$X0G0 DB08754 (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE small molecule 3LZ974DQ9J 299.3212 solid Peptide deformylase BE0004391 Helicobacter pylori Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q672W7 Peptide deformylase Helicobacter pylori Peptide deformylase activity Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions. 9994897994452258170478Y13 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives This compound belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. These are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic acids and derivatives Carbonyl compoundsCatecholsCinnamic acid amidesHydrocarbon derivativesOrganonitrogen compoundsPhenethylaminesPhenylpropenesSecondary carboxylic acid amidesStyrenes 1,2-diphenolAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeCinnamic acid amideHydrocarbon derivativeHydroxycinnamic acid or derivativesMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compoundPhenethylaminePhenolPhenylpropeneSecondary carboxylic acid amideStyrene ff}`P@D@bVnQQIIJJIIJXirPyZfh@@HJ@DBP OC1=CC=C(CCNC(=O)\C=C\C2=CC=C(O)C(O)=C2)C=C1 InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+ VSHUQLRHTJOKTA-XBXARRHUSA-N C17H17NO4 9.686132158440005 9.0388039017533 1.2097718531869392 89.79 85.0891 !BJEra@GB]JEqpgRa\gg}pgWB]JEr^_wB]gg| qFsJ44818V0F0124F8010N0H&12!HV18!3!84$2#2G21#8#V!204!4V!J%6030 DB07109 (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid small molecule XSQ2K2G7MC 194.184 solid O-methyltransferase BE0003784 Synechocystis sp. (strain PCC 6803 / Kazusa) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q55813 O-methyltransferase Synechocystis sp. (strain PCC 6803 / Kazusa) metal ion bindingO-methyltransferase activity O-methyltransferase activity 736186994435806433184FE PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Hydroxycinnamic acids Alkyl aryl ethersAnisolesCarbonyl compoundsCarboxylic acidsCinnamic acidsCoumaric acids and derivativesHydrocarbon derivativesMethoxybenzenesMethoxyphenolsMonocarboxylic acids and derivativesPhenylpropenesStyrenes Alkyl aryl etherAnisoleAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCinnamic acidCoumaric acid or derivativesEtherHydrocarbon derivativeHydroxycinnamic acidMethoxybenzeneMethoxyphenolMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganooxygen compoundPhenolPhenol etherPhenylpropeneStyrene dg\B@@QSrJYJIJESkS@DTAFP COC1=C(O)C=C(\C=C\C(O)=O)C=C1 InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ QURCVMIEKCOAJU-HWKANZROSA-N C10H10O4 9.852538782041124 3.767472407589629 -4.889780749263311 66.76 51.50400000000001 !Bms~@K_}mpJwK]}mpJw_[\B`Bw_[\B zJPl61818!F0F!F80W082(3#k!8%84)20F)V202)F%Y0G0 DB07819 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE small molecule 197.618 solid Botulinum neurotoxin type A BE0004101 Clostridium botulinum Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P10845 Botulinum neurotoxin type A Clostridium botulinum Zinc ion binding Inhibits acetylcholine release. The botulinum toxin binds with high affinity to peripheral neuronal presynaptic membrane to the secretory vesicle protein SV2. It binds directly to the largest luminal loop of SV2A, SV2B and SV2C. It is then internalized by receptor-mediated endocytosis. The C-terminus of the heavy chain (H) is responsible for the adherence of the toxin to the cell surface while the N-terminus mediates transport of the light chain from the endocytic vesicle to the cytosol. After translocation, the light chain (L) hydrolyzes the 197-Gln-|-Arg-198 bond in SNAP-25, thereby blocking neurotransmitter release. Inhibition of acetylcholine release results in flaccid paralysis, with frequent heart or respiratory failure. 11694089994442909868814GB5 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. Cinnamic acids and derivatives Aryl chloridesCarbonyl compoundsChlorobenzenesHydrocarbon derivativesHydroxamic acidsOrganochloridesOrganonitrogen compoundsPhenylpropenesStyrenes Aromatic homomonocyclic compoundAryl chlorideAryl halideBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid derivativeChlorobenzeneCinnamic acid or derivativesHalobenzeneHydrocarbon derivativeHydroxamic acidMonocyclic benzene moietyOrganochlorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPhenylpropeneStyrene dknD`MTpbDfUu[ih@If`Hz@ GB5 ONC(=O)\C=C\C1=CC=C(Cl)C=C1 InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+ YPYUWBDOEMPXSK-ZZXKWVIFSA-N C9H8ClNO2 14.08711317359808 9.555550449209242 -5.128836640143974 49.33 51.45150000000001 !BbGw~_x`BmwvH__x@bGvH@h`Bb@JH__x@bGvH_X`Bb@JH__x@mpK~@Ox@ zxzrMbtKdu4R4F6@iBVK282P0VF0O0420Hl2580F1Vo8401V0X8Vd0FJN8089Gm0V112040J4020F%VZF0 DB07035 (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE small molecule 406.2177 solid Gag-Pol polyprotein BE0002050 HIV-1 Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P03366 Gag-Pol polyprotein HIV-1 host multivesicular bodyviral nucleocapsidhost cell nucleushost cell plasma membranevirion membraneDNA-directed DNA polymerase activityaspartic-type endopeptidase activityexoribonuclease H activitylipid bindingRNA-directed DNA polymerase activityzinc ion bindingRNA bindingstructural molecule activityDNA bindingRNA-DNA hybrid ribonuclease activityDNA recombinationestablishment of integrated proviral latencysuppression by virus of host gene expressionDNA integrationviral penetration into host nucleusviral release from host cellinduction by virus of host cysteine-type endopeptidase activity involved in apoptotic processviral entry into host cell Zinc ion binding Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shutt off translation.Matrix protein p17: Targets the polyprotein to the plasma membrane via a multipartite membrane-binding signal, that includes its myristoylated N-terminus. Matrix protein is part of the pre-integration complex. Implicated in the release from host cell mediated by Vpu. Binds to RNA.Capsid protein p24: Forms the conical core that encapsulates the genomic RNA-nucleocapsid complex in the virion. Most core are conical, with only 7% tubular. The core is constituted by capsid protein hexamer subunits. The core is disassembled soon after virion entry (By similarity). Host restriction factors such as TRIM5-alpha or TRIMCyp bind retroviral capsids and cause premature capsid disassembly, leading to blocks in reverse transcription. Capsid restriction by TRIM5 is one of the factors which restricts HIV-1 to the human species. Host PIN1 apparently facilitates the virion uncoating. On the other hand, interactions with PDZD8 or CYPA stabilize the capsid.Nucleocapsid protein p7: Encapsulates and protects viral dimeric unspliced genomic RNA (gRNA). Binds these RNAs through its zinc fingers. Acts as a nucleic acid chaperone which is involved in rearangement of nucleic acid secondary structure during gRNA retrotranscription. Also facilitates template switch leading to recombination. As part of the polyprotein, participates to gRNA dimerization, packaging, tRNA incorporation and virion assembly.Protease: Aspartyl protease that mediates proteolytic cleavages of Gag and Gag-Pol polyproteins during or shortly after the release of the virion from the plasma membrane. Cleavages take place as an ordered, step-wise cascade to yield mature proteins. This process is called maturation. Displays maximal activity during the budding process just prior to particle release from the cell. Also cleaves Nef and Vif, probably concomitantly with viral structural proteins on maturation of virus particles. Hydrolyzes host EIF4GI and PABP1 in order to shut off the capped cellular mRNA translation. The resulting inhibition of cellular protein synthesis serves to ensure maximal viral gene expression and to evade host immune response (By similarity).Reverse transcriptase/ribonuclease H: Multifunctional enzyme that converts the viral RNA genome into dsDNA in the cytoplasm, shortly after virus entry into the cell. This enzyme displays a DNA polymerase activity that can copy either DNA or RNA templates, and a ribonuclease H (RNase H) activity that cleaves the RNA strand of RNA-DNA heteroduplexes in a partially processive 3' to 5' endonucleasic mode. Conversion of viral genomic RNA into dsDNA requires many steps. A tRNA(3)-Lys binds to the primer-binding site (PBS) situated at the 5'-end of the viral RNA. RT uses the 3' end of the tRNA primer to perform a short round of RNA-dependent minus-strand DNA synthesis. The reading proceeds through the U5 region and ends after the repeated (R) region which is present at both ends of viral RNA. The portion of the RNA-DNA heteroduplex is digested by the RNase H, resulting in a ssDNA product attached to the tRNA primer. This ssDNA/tRNA hybridizes with the identical R region situated at the 3' end of viral RNA. This template exchange, known as minus-strand DNA strong stop transfer, can be either intra- or intermolecular. RT uses the 3' end of this newly synthesized short ssDNA to perform the RNA-dependent minus-strand DNA synthesis of the whole template. RNase H digests the RNA template except for two polypurine tracts (PPTs) situated at the 5'-end and near the center of the genome. It is not clear if both polymerase and RNase H activities are simultaneous. RNase H probably can proceed both in a polymerase-dependent (RNA cut into small fragments by the same RT performing DNA synthesis) and a polymerase-independent mode (cleavage of remaining RNA fragments by free RTs). Secondly, RT performs DNA-directed plus-strand DNA synthesis using the PPTs that have not been removed by RNase H as primers. PPTs and tRNA primers are then removed by RNase H. The 3' and 5' ssDNA PBS regions hybridize to form a circular dsDNA intermediate. Strand displacement synthesis by RT to the PBS and PPT ends produces a blunt ended, linear dsDNA copy of the viral genome that includes long terminal repeats (LTRs) at both ends.Integrase: Catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre-integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allows the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5'-ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5'-ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration. 54593489944350645731443AC PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organooxygen compounds Ethers Diarylethers This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Diarylethers Aryl iodidesAzacyclic compoundsDihydropyridinesHeteroaromatic compoundsHydrocarbon derivativesLactamsMethylpyridinesNitrilesOrganoiodidesPyridinonesStyrenesVinylogous esters Aromatic heteromonocyclic compoundAryl halideAryl iodideAzacycleBenzenoidCarbonitrileDiaryl etherDihydropyridineHeteroaromatic compoundHydrocarbon derivativeHydropyridineLactamMethylpyridineMonocyclic benzene moietyNitrileOrganohalogen compoundOrganoheterocyclic compoundOrganoiodideOrganonitrogen compoundPyridinePyridinoneStyreneVinylogous ester ff}Pb@JUHpEYdTTTrRTVVaRxHLZVjjB@ftAAL@ 3AC CCC1=C(C)NC(=O)C(I)=C1OC1=CC=CC(\C=C\C#N)=C1 InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+ XMFUXIRAVPMVRS-FNORWQNLSA-N C17H15IN2O2 10.344248951358631 -4.74431826048589 62.12 98.22980000000001 !Bim~{JvAeGqjDUFAeFBpZGqaS`@@bqgs\~@Sbqg`D{MsrqgKF_Msp zyPn6YtF8N5u0F9W480cV820FFN08$Hk058#@k84!V0@N09V0JF!c1FH1W110c!412!F%Y0GV DB07350 (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide small molecule 284.3098 solid Histone deacetylase 8 BE0001608 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q9BY41 Histone deacetylase 8 Xq13 Human nuclear chromosomecytosolnucleoplasmcytoplasmnucleusplasma membranehistone deacetylase complextranscription factor bindingNAD-dependent histone deacetylase activity (H3-K14 specific)metal ion bindinghistone deacetylase activitysister chromatid cohesionregulation of cohesin localization to chromatinnegative regulation of transcription from RNA polymerase II promotermitotic cell cycletranscription, DNA-templatedchromatin modificationchromatin organizationchromatin assembly or disassembly Transcription factor binding Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an important role in transcriptional regulation, cell cycle progression and developmental events. Histone deacetylases act via the formation of large multiprotein complexes. Also involved in the deacetylation of cohesin complex protein SMC3 regulating release of cohesin complexes from chromatin. May play a role in smooth muscle cell contractility. 10379137994438218554580AGE PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organooxygen compounds Carbonyl compounds Ketones This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Aryl alkyl ketones Azacyclic compoundsBenzene and substituted derivativesHeteroaromatic compoundsHydrocarbon derivativesHydroxamic acidsN-methylpyrrolesOrganonitrogen compoundsVinylogous amides Aromatic heteromonocyclic compoundAryl alkyl ketoneAzacycleBenzenoidCarboxamide groupCarboxylic acid derivativeHeteroaromatic compoundHydrocarbon derivativeHydroxamic acidMonocyclic benzene moietyN-methylpyrroleOrganoheterocyclic compoundOrganonitrogen compoundPyrroleSubstituted pyrroleVinylogous amide fjmQ`@D\@RvQQKJJHjYQIRudkTtuSP@HBAH AGE CN1C=C(C=C1\C=C\C(=O)NO)C(=O)CC1=CC=CC=C1 InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+ UFQOXIMRSMFQRI-BQYQJAHWSA-N C16H16N2O3 14.067772068661395 9.52245932377945 -5.184792504515461 71.33 81.3044 !Bmvw@oymvw[\Bg~@H`BmpK~@Ox@mwvwK_|mpJw[]}mpJw__x@ms~@K\B`Bw_P yLPl619G0F5F0F35F8#82H$1$Hm048V#V84!V#V1!J0F080Jk1W0F!V04$F204!V4FF DB08564 (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide small molecule 426.31 solid Proto-oncogene tyrosine-protein kinase Src BE0000838 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P12931 Proto-oncogene tyrosine-protein kinase Src 20q12-q13 Human late endosomenucleusmitochondrial inner membranecytosolextracellular exosomecytoplasmplasma membraneextrinsic component of cytoplasmic side of plasma membranemitochondrionperinuclear region of cytoplasmlysosomecaveolaruffle membraneactin filamenthormone receptor bindinggrowth factor receptor bindingkinase bindingenzyme bindingheme bindingreceptor bindingphosphoprotein bindingintegrin bindingprotein tyrosine kinase activityATP bindingSH3/SH2 adaptor activitykinase activityion channel bindingnon-membrane spanning protein tyrosine kinase activityprotein kinase activityscaffold protein bindingephrin receptor bindingSH2 domain bindinginnate immune responsenegative regulation of telomere maintenance via telomeraseRas protein signal transductionprotein autophosphorylationephrin receptor signaling pathwayregulation of protein bindingpeptidyl-tyrosine autophosphorylationcellular response to peptide hormone stimulusangiotensin-activated signaling pathway involved in heart processstimulatory C-type lectin receptor signaling pathwayprotein destabilizationtransforming growth factor beta receptor signaling pathwaynegative regulation of intrinsic apoptotic signaling pathwaycellular response to reactive oxygen speciespeptidyl-tyrosine phosphorylationregulation of vascular permeabilitycellular response to progesterone stimulusvascular endothelial growth factor receptor signaling pathwaynegative regulation of extrinsic apoptotic signaling pathwayuterus developmentoogenesispositive regulation of peptidyl-tyrosine phosphorylationpositive regulation of protein serine/threonine kinase activitypositive regulation of integrin activationmembrane organizationviral processnegative regulation of protein homooligomerizationregulation of cell proliferationintegrin-mediated signaling pathwayregulation of bone resorptionregulation of cell cycleregulation of caveolin-mediated endocytosisbranching involved in mammary gland duct morphogenesispositive regulation of protein kinase B signalingsignal transductionregulation of cell-cell adhesionleukocyte migrationintracellular signal transductionbone resorptionregulation of cell projection assemblyosteoclast developmentresponse to interleukin-1positive regulation of canonical Wnt signaling pathwaycellular response to fluid shear stresssmall GTPase mediated signal transductionsignal complex assemblynegative regulation of anoikisaxon guidancenegative regulation of focal adhesion assemblynegative regulation of telomerase activityfibroblast growth factor receptor signaling pathwaystress fiber assemblyT cell costimulationpositive regulation of podosome assemblycell differentiationprogesterone receptor signaling pathwayregulation of epithelial cell migrationnegative regulation of apoptotic processcell cycleregulation of early endosome to late endosome transportregulation of podosome assemblyepidermal growth factor receptor signaling pathwaysubstrate adhesion-dependent cell spreadingcell adhesionpositive regulation of lamellipodium morphogenesisnegative regulation of cysteine-type endopeptidase activity involved in apoptotic processplatelet activationcellular response to platelet-derived growth factor stimuluspositive regulation of epithelial cell migrationforebrain developmentregulation of intracellular estrogen receptor signaling pathwayFc-gamma receptor signaling pathway involved in phagocytosisblood coagulationnegative regulation of mitochondrial depolarizationneurotrophin TRK receptor signaling pathwaypositive regulation of ERK1 and ERK2 cascade Sh3/sh2 adaptor activity Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion receptors, receptor protein tyrosine kinases, G protein-coupled receptors as well as cytokine receptors. Participates in signaling pathways that control a diverse spectrum of biological activities including gene transcription, immune response, cell adhesion, cell cycle progression, apoptosis, migration, and transformation. Due to functional redundancy between members of the SRC kinase family, identification of the specific role of each SRC kinase is very difficult. SRC appears to be one of the primary kinases activated following engagement of receptors and plays a role in the activation of other protein tyrosine kinase (PTK) families. Receptor clustering or dimerization leads to recruitment of SRC to the receptor complexes where it phosphorylates the tyrosine residues within the receptor cytoplasmic domains. Plays an important role in the regulation of cytoskeletal organization through phosphorylation of specific substrates such as AFAP1. Phosphorylation of AFAP1 allows the SRC SH2 domain to bind AFAP1 and to localize to actin filaments. Cytoskeletal reorganization is also controlled through the phosphorylation of cortactin (CTTN). When cells adhere via focal adhesions to the extracellular matrix, signals are transmitted by integrins into the cell resulting in tyrosine phosphorylation of a number of focal adhesion proteins, including PTK2/FAK1 and paxillin (PXN). In addition to phosphorylating focal adhesion proteins, SRC is also active at the sites of cell-cell contact adherens junctions and phosphorylates substrates such as beta-catenin (CTNNB1), delta-catenin (CTNND1), and plakoglobin (JUP). Another type of cell-cell junction, the gap junction, is also a target for SRC, which phosphorylates connexin-43 (GJA1). SRC is implicated in regulation of pre-mRNA-processing and phosphorylates RNA-binding proteins such as KHDRBS1. Also plays a role in PDGF-mediated tyrosine phosphorylation of both STAT1 and STAT3, leading to increased DNA binding activity of these transcription factors. Involved in the RAS pathway through phosphorylation of RASA1 and RASGRF1. Plays a role in EGF-mediated calcium-activated chloride channel activation. Required for epidermal growth factor receptor (EGFR) internalization through phosphorylation of clathrin heavy chain (CLTC and CLTCL1) at 'Tyr-1477'. Involved in beta-arrestin (ARRB1 and ARRB2) desensitization through phosphorylation and activation of ADRBK1, leading to beta-arrestin phosphorylation and internalization. Has a critical role in the stimulation of the CDK20/MAPK3 mitogen-activated protein kinase cascade by epidermal growth factor. Might be involved not only in mediating the transduction of mitogenic signals at the level of the plasma membrane but also in controlling progression through the cell cycle via interaction with regulatory proteins in the nucleus. Plays an important role in osteoclastic bone resorption in conjunction with PTK2B/PYK2. Both the formation of a SRC-PTK2B/PYK2 complex and SRC kinase activity are necessary for this function. Recruited to activated integrins by PTK2B/PYK2, thereby phosphorylating CBL, which in turn induces the activation and recruitment of phosphatidylinositol 3-kinase to the cell membrane in a signaling pathway that is critical for osteoclast function. Promotes energy production in osteoclasts by activating mitochondrial cytochrome C oxidase. Phosphorylates DDR2 on tyrosine residues, thereby promoting its subsequent autophosphorylation. Phosphorylates RUNX3 and COX2 on tyrosine residues, TNK2 on 'Tyr-284' and CBL on 'Tyr-731'. Enhances DDX58/RIG-I-elicited antiviral signaling. Phosphorylates PDPK1 at 'Tyr-9', 'Tyr-373' and 'Tyr-376'. Phosphorylates BCAR1 at 'Tyr-128'. Phosphorylates CBLC at multiple tyrosine residues, phosphorylation at 'Tyr-341' activates CBLC E3 activity. Required for podosome formation (By similarity). 5328969994450354486131SR2 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Naphthyridines Quinazolines This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Quinazolinamines Aminopyrimidines and derivativesAryl bromidesAzacyclic compoundsBromobenzenesCarbonyl compoundsHeteroaromatic compoundsHydrocarbon derivativesImidolactamsN-arylamidesOrganobromidesSecondary aminesSecondary carboxylic acid amidesTrialkylamines AmineAminopyrimidineAromatic heteropolycyclic compoundAryl bromideAryl halideAzacycleBenzenoidBromobenzeneCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeHalobenzeneHeteroaromatic compoundHydrocarbon derivativeImidolactamMonocyclic benzene moietyN-arylamideOrganobromideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPyrimidineQuinazolinamineSecondary amineSecondary carboxylic acid amideTertiary aliphatic amineTertiary amine fmwiB@FR\dYPXbSJwrrn{ZmSagAc@DP@@ELuP@HU` SR2 CN(C)C\C=C\C(=O)NC1=CC=C2N=CN=C(NC3=CC(Br)=CC=C3)C2=C1 InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+ ZCIXBBSRVLSRJQ-QPJJXVBHSA-N C20H20BrN5O 15.94652386524129 14.356229480532253 8.806167647036608 70.14999999999999 113.90869999999995 !BhJkf@K`khJjxJ~X@hJjxJzBjnBof@JBjnBn`jjBjji~UhK`k :xEhTqc7fFIh9_!dmB0g40FVJc8B#FFKVN0FVVF8J!F1!2$F!8!21V&V4#F%6030 DB08175 (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID small molecule MB9LR353F8 268.3917 solid Nuclear receptor coactivator 2Retinoic acid receptor RXR-betaOxysterols receptor LXR-alpha BE0003740BE0000078BE0003781 HumanHumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 105922351059223510592235 Q15596P28702Q13133 Nuclear receptor coactivator 2Retinoic acid receptor RXR-betaOxysterols receptor LXR-alpha 8q13.36p21.311p11.2 HumanHumanHuman nucleoplasmcytoplasmnucleustranscription coactivator activityRNA polymerase II core promoter proximal region sequence-specific DNA bindingligand-dependent nuclear receptor transcription coactivator activitynuclear hormone receptor bindingligand-dependent nuclear receptor bindingRNA polymerase II intronic transcription regulatory region sequence-specific DNA bindingchromatin bindinghistone acetyltransferase activitythyroid hormone receptor coactivator activitybile acid and bile salt transportcellular response to Thyroglobulin triiodothyroninesmall molecule metabolic processregulation of glucose metabolic processlocomotor rhythmregulation of transcription, DNA-templatedcircadian regulation of gene expressionpositive regulation of transcription from RNA polymerase II promotercellular response to hormone stimulusnegative regulation of transcription from RNA polymerase II promoterchromatin organizationcellular lipid metabolic processtranscription, DNA-templatedintracellular receptor signaling pathwaysmall GTPase mediated signal transductionbile acid metabolic processnucleusnucleoplasmtranscription factor activity, sequence-specific DNA bindingRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingzinc ion binding9-cis retinoic acid receptor activitysteroid hormone receptor activityRNA polymerase II regulatory region sequence-specific DNA bindingtranscription coactivator activitytranscriptional activator activity, RNA polymerase II transcription regulatory region sequence-specific bindingRNA polymerase II distal enhancer sequence-specific DNA bindingmaternal placenta developmentventricular cardiac muscle cell differentiationgene expressiontranscription initiation from RNA polymerase II promoterin utero embryonic developmentcardiac muscle cell proliferationpositive regulation of transcription from RNA polymerase II promoterRNA polymerase II transcription factor complexnucleoplasmnuclear chromatinnucleusreceptor complextranscription regulatory region DNA bindingzinc ion bindingsteroid hormone receptor activityDNA bindingcholesterol bindingRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingsequence-specific DNA bindingtranscription coactivator activitysterol response element bindingnegative regulation of interferon-gamma-mediated signaling pathwaypositive regulation of cholesterol effluxpositive regulation of transcription, DNA-templatedregulation of cholesterol homeostasispositive regulation of triglyceride biosynthetic processnegative regulation of macrophage activationpositive regulation of transcription from RNA polymerase II promoternegative regulation of pancreatic juice secretiontriglyceride homeostasispositive regulation of receptor biosynthetic processpositive regulation of cellular protein metabolic processnegative regulation of pinocytosisapoptotic cell clearancenegative regulation of lipid transportnegative regulation of secretion of lysosomal enzymesnegative regulation of inflammatory responsepositive regulation of cholesterol homeostasispositive regulation of cholesterol transportnegative regulation of transcription from RNA polymerase II promoterintracellular receptor signaling pathwaypositive regulation of fatty acid biosynthetic processpositive regulation of toll-like receptor 4 signaling pathwaycellular response to lipopolysaccharideregulation of circadian rhythmcholesterol homeostasisresponse to progesteronegene expressionsterol homeostasisnegative regulation of cholesterol storagelipid homeostasistranscription initiation from RNA polymerase II promoterpositive regulation of lipoprotein lipase activitynegative regulation of macrophage derived foam cell differentiation Transcription coactivator activityZinc ion bindingZinc ion binding Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF-2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to control energy balance between white and brown adipose tissues. Critical regulator of glucose metabolism regulation, acts as RORA coactivator to specifically modulate G6PC expression. Involved in the positive regulation of the transcriptional activity of the glucocorticoid receptor NR3C1 by sumoylation enhancer RWDD3. Positively regulates the circadian clock by acting as a transcriptional coactivator for the CLOCK-ARNTL/BMAL1 heterodimer (By similarity).Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expression in various biological processes. The RAR/RXR heterodimers bind to the retinoic acid response elements (RARE) composed of tandem 5'-AGGTCA-3' sites known as DR1-DR5 (By similarity). Specifically binds 9-cis retinoic acid (9C-RA).Nuclear receptor. Interaction with RXR shifts RXR from its role as a silent DNA-binding partner to an active ligand-binding subunit in mediating retinoid responses through target genes defined by LXRES. LXRES are DR4-type response elements characterized by direct repeats of two similar hexanuclotide half-sites spaced by four nucleotides. Plays an important role in the regulation of cholesterol homeostasis, regulating cholesterol uptake through MYLIP-dependent ubiquitination of LDLR, VLDLR and LRP8. Interplays functionally with RORA for the regulation of genes involved in liver metabolism (By similarity). Exhibits a ligand-dependent transcriptional activation activity (PubMed:25661920). 5288795994446464450887MEI PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Carbonyl compoundsCarboxylic acidsDialkyl ethersHydrocarbon derivativesMedium-chain fatty acidsMethoxy fatty acidsMethyl-branched fatty acidsMonocarboxylic acids and derivativesUnsaturated fatty acids Aliphatic acyclic compoundBranched fatty acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeDialkyl etherEtherFarsesane sesquiterpenoidFatty acidFatty acylHydrocarbon derivativeMedium-chain fatty acidMethoxy fatty acidMethyl-branched fatty acidMonocarboxylic acid or derivativesOrganooxygen compoundSesquiterpenoidUnsaturated fatty acid fliA`@@H|dvskNmKSSUUUTITHqL` MEI COC(C)(C)CCC[C@@](C)([H])C\C=C\C(\C)=C\C(O)=O InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1 MNYBEULOKRVZKY-ATCPXPEISA-N C16H28O3 5.04712140499487 -4.140477441946666 46.53 80.856 !Bmww~_{\B`Bw__ymww~_xa}mwvw@oymwvw_y xNsq46048!F01#801V8$F&2F058$F84&F8(1#c1!8#4#F4$6030 DB07915 (2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID small molecule 218.2054 solid 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BE0003969 Burkholderia xenovorans (strain LB400) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P47229 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Burkholderia xenovorans (strain LB400) 2,6-dioxo-6-phenylhexa-3-enoate hydrolase activity2-hydroxy-6-oxonona-2,4-dienedioate hydrolase activityaromatic compound catabolic process 2-hydroxy-6-oxonona-2,4-dienedioate hydrolase activity Catalyzes an unusual C-C bond hydrolysis of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to produce benzoic acid and 2-hydroxy-2,4-pentadienoic acid (HPD). 54621929944438616188846HPZ PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Acetophenones This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Acryloyl compoundsAryl ketonesBenzoyl derivativesCarbocyclic fatty acidsCarboxylic acidsEnolsEnonesHydrocarbon derivativesMedium-chain keto acids and derivativesMonocarboxylic acids and derivativesUnsaturated fatty acids AcetophenoneAcryloyl-groupAlpha,beta-unsaturated ketoneAromatic homomonocyclic compoundAryl ketoneBenzoylCarbocyclic fatty acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeEnolEnoneFatty acylHydrocarbon derivativeKetoneMedium-chain keto acidMonocarboxylic acid or derivativesOrganooxygen compoundUnsaturated fatty acid f`a@P@@HIIInu[eW^ZfY`@@HHl` HPX OC(=O)C(\O)=C/C=C/C(=O)C1=CC=CC=C1 InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+ RDRDHXDYMGUCKE-VCABWLAWSA-N C12H10O4 11.639119892899584 3.4799635726538467 -6.117600815419245 74.6 60.71010000000001 !BbGvH@oymwvH__yb@K~@Ha}g~H@ha}b@K~@Ha}b@JH_X`BbGvH@ha}b@JH_X`BbGvH@ha}b@JH_P :xjxyyirjqzUfhsiEhZLC49bnoJPN0Z2FF0nUBLNcHRwZF2J6@F8&80VH3Z10J184F44!k42#6030 DB08438 (2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID small molecule 432.5482 solid Hyaluronate lyase BE0001361 Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q54873 Hyaluronate lyase Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) extracellular regioncell wallcarbohydrate bindinghyaluronate lyase activitycarbohydrate metabolic process Hyaluronate lyase activity 5473648299444909PVC PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Medium-chain hydroxy acids and derivatives 1,2-diolsCarbonyl compoundsCarboxylic acid estersCarboxylic acidsDicarboxylic acids and derivativesEnediolsFatty acid estersHydrocarbon derivativesMedium-chain fatty acidsSecondary alcoholsUnsaturated fatty acidsVinylogous acids 1,2-diolAlcoholAliphatic acyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterDicarboxylic acid or derivativesEnediolFatty acid esterFatty acylHydrocarbon derivativeMedium-chain fatty acidMedium-chain hydroxy acidOrganooxygen compoundPolyolSecondary alcoholUnsaturated fatty acidVinylogous acid fgw@H@@HHpRcNR[n{m[UUUUVijjijjjjjQpbUDBP PVC [H][C@](O)(COC(=O)CCCCCCCCCCCCCCC)[C@@]([H])(O)C(\O)=C(\O)C(O)=O InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1 XWTWKBKNEMLBKW-KCWNHAIFSA-N C22H40O8 6.491509277158739 3.0345968886489803 -3.559465879471589 144.52 114.11569999999995 !BbGw~_x`BmwvH_Xa}`C~_x`Bb@Jw@aaSYuNH__x@`Bw_VT_Fa~_{\Bb@JH__x@`BH@ox@b@Jw@` =rtzOyDo_nEinsV_XT2HVZ9LOYdXV6HVp4ak3tk80m_V131o52l2gFV_9i0FV84dXV@6!@W42F3GGq8v0 DB04590 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETICACID small molecule 417.4308 solid Coagulation factor VII BE0000333 Human P08709 Coagulation factor VII 13q34 Human vesicleendoplasmic reticulum lumenGolgi lumenextracellular regionplasma membraneextracellular spaceglycoprotein bindingcalcium ion bindingserine-type endopeptidase activityserine-type peptidase activityorgan regenerationblood coagulationpositive regulation of cell migrationpositive regulation of leukocyte chemotaxiscellular protein metabolic processpositive regulation of positive chemotaxispost-translational protein modificationresponse to growth hormoneproteolysispositive regulation of platelet-derived growth factor receptor signaling pathwaypositive regulation of blood coagulationresponse to vitamin Kcircadian rhythmresponse to estrogenpeptidyl-glutamic acid carboxylationblood coagulation, extrinsic pathwaypositive regulation of protein kinase B signaling Serine-type peptidase activity Initiates the extrinsic pathway of blood coagulation. Serine protease that circulates in the blood in a zymogen form. Factor VII is converted to factor VIIa by factor Xa, factor XIIa, factor IXa, or thrombin by minor proteolysis. In the presence of tissue factor and calcium ions, factor VIIa then converts factor X to factor Xa by limited proteolysis. Factor VIIa will also convert factor IX to factor IXa in the presence of tissue factor and calcium. 68522204650572913590346 PubChem CompoundPubChem SubstanceBindingDBPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetic acid derivatives This compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic acid derivatives Alkyl aryl ethersAryl fluoridesCarbonyl compoundsCarboxamidinesCarboximidamidesCarboxylic acidsD-alpha-amino acidsDialkyl ethersFluorobenzenesHydrocarbon derivativesMonocarboxylic acids and derivativesOrganofluoridesOxacyclic compoundsOxolanesPhenol ethersPhenylalkylaminesSecondary alkylarylaminesSubstituted anilines Alkyl aryl etherAlpha-amino acidAlpha-amino acid or derivativesAmidineAmineAnilineAralkylamineAromatic heteromonocyclic compoundAryl fluorideAryl halideCarbonyl groupCarboximidamideCarboxylic acidCarboxylic acid amidineCarboxylic acid derivativeD-alpha-amino acidDialkyl etherEtherFluorobenzeneHalobenzeneHydrocarbon derivativeMonocarboxylic acid or derivativesN-substituted-alpha-amino acidOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacycleOxolanePhenol etherPhenylacetatePhenylalkylamineSecondary aliphatic/aromatic amineSecondary amineSubstituted aniline eg`\JH@ECkbG@hd`ICHhhhehhdhdeFelhqHeeLmAAQUTuPPDqBGDD`@ CCOC1=CC([C@@H](NC2=CC=C(C=C2)C(N)=N)C(O)=O)=C(F)C(O[C@@H]2CCOC2)=C1 InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1 PGYOHIAQCFZQDK-AUUYWEPGSA-N C21H24FN3O5 16.630747480598952 3.7787123330592602 12.522072779740904 126.89000000000003 119.86829999999999 !BbOw~@Oyb@Jw@ha}mwvH_x@mww~@H`B :vU0GNn8X404H2BX8#O0H0V!93V2V!V10201!F$4$4k2!V,8#X14#45!V0 DB07129 (2R)-1-(2,6-dimethylphenoxy)propan-2-amine small molecule 179.2588 solid Urokinase-type plasminogen activator BE0000895 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P00749 Urokinase-type plasminogen activator 10q24 Human extracellular exosomeextracellular regionplasma membraneextracellular spacefocal adhesioncell surfaceserine-type endopeptidase activityskeletal muscle tissue regenerationregulation of receptor activityregulation of smooth muscle cell migrationresponse to hyperoxiaembryo implantationsignal transductionneuron deathfibrinolysisspermatogenesisblood coagulationcellular response to staurosporinepositive regulation of cell proliferationcellular response to glucose stimuluspositive regulation of ovulationpositive regulation of reactive oxygen species metabolic processcellular response to fluid shear stressproteolysisregulation of smooth muscle cell-matrix adhesionresponse to activityregulation of hepatocyte proliferationregulation of wound healingangiogenesisplasminogen activationcellular response to lipopolysaccharidesmooth muscle cell migrationcellular response to hepatocyte growth factor stimuluspositive regulation of smooth muscle cell migrationregulation of cell adhesion mediated by integrinchemotaxiscellular response to hypoxia Serine-type endopeptidase activity Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin. 18062199443600157171505 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers Alkyl aryl ethersHydrocarbon derivativesMonoalkylamines Alkyl aryl etherAmineAromatic homomonocyclic compoundEtherHydrocarbon derivativeOrganonitrogen compoundOrganooxygen compoundPhenol etherPrimary aliphatic aminePrimary amine dknH@EAJYYfQN`bJ`bb@@ 505 [H][C@](C)(N)COC1=C(C)C=CC=C1C InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1 VLPIATFUUWWMKC-SNVBAGLBSA-N C11H17NO 9.5181501174897 35.25 54.97220000000001 !BbOrH_x@g~HHc|bOw~@Hc|g~HHc}bOvH@orw_Xc~_ymw~_{_|mvw[_|mvwK_}g~wK_}ms~_p ;UfUOvAqbk5aHEmN202S1HcZ2F10d2036Z50Y0350F020V432k44I48F!GBWFF8J02W04!2032V710X8GF DB07054 (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL small molecule 465.4439 solid Cyclin-dependent kinase 2 BE0001072 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P24941 Cyclin-dependent kinase 2 Human centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cycle Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity). 448994994435253956343FP PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers 1,2-aminoalcoholsAlkyl aryl ethersAlkyl fluoridesAminopyrimidines and derivativesAryl fluoridesAzacyclic compoundsFluorobenzenesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsOrganofluoridesSecondary alcoholsSecondary aminesTrialkylamines 1,2-aminoalcoholAlcoholAlkyl aryl etherAlkyl fluorideAlkyl halideAmineAminopyrimidineAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleEtherFluorobenzeneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeImidolactamOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPhenol etherPyrimidineSecondary alcoholSecondary amineTertiary aliphatic amineTertiary amine eh\ZDB@BIHdgic`IArP|d@iCHhhdmDdiDfhdldieFAKHnahHHBBhh@Jjj@`vH@@ 3FP [H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC(=C3)C(F)(F)F)=C2)C=C1)CN(C)C InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1 OSCWQKTUILTARV-MRXNPFEDSA-N C22H23F4N5O2 14.145074118971 13.223985340688333 8.698700147760276 82.54 116.9566 !B@Oyox@g~w@h`BmwvH__x@mww~@Oyg~H@ha}`C~_{\Bb@K~_pC~_{~@Ox@b@K~@K\Bb@H :UvvtUvzKzlvqvQInMIr9vZi43@7kONc9OH2ZYj2IFm9Oe@4GH14D6N84N3k40HY80G0l14c11H190GV03# DB07049 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine small molecule 417.522 solid Corticosteroid 11-beta-dehydrogenase isozyme 1 BE0000329 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P28845 Corticosteroid 11-beta-dehydrogenase isozyme 1 1q32-q41 Human membraneendoplasmic reticulum membraneintegral component of membrane11-beta-hydroxysteroid dehydrogenase [NAD(P)] activity11-beta-hydroxysteroid dehydrogenase (NADP+) activitysmall molecule metabolic processlung developmentsteroid metabolic processglucocorticoid biosynthetic process 11-beta-hydroxysteroid dehydrogenase [nad(p)] activity Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7-ketocholesterol to 7-beta-hydroxycholesterol (By similarity). 2481272099443520233156443CZ PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Diazinanes Piperazines This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Phenylpiperazines Azacyclic compoundsBenzenesulfonamidesC-nitro compoundsDialkylarylaminesHydrocarbon derivativesN-arylpiperazinesNitrobenzenesOrganic nitritesOrganic oxoazanium compoundsOrganic saltsOrganic zwitterionsPhenylpropanesPropargyl-type 1,3-dipolar organic compoundsSubstituted anilinesSulfonamidesSulfonyls Allyl-type 1,3-dipolar organic compoundAmineAnilineAromatic heteromonocyclic compoundAzacycleBenzenesulfonamideBenzenoidC-nitro compoundDialkylarylamineHydrocarbon derivativeMonocyclic benzene moietyN-arylpiperazineNitrobenzeneOrganic 1,3-dipolar compoundOrganic nitriteOrganic nitro compoundOrganic oxoazaniumOrganic saltOrganic zwitterionOrganonitrogen compoundOrganosulfur compoundPhenylpiperazinePhenylpropanePropargyl-type 1,3-dipolar organic compoundSubstituted anilineSulfonamideSulfonic acid derivativeSulfonylTertiary amine fkpRBLNWAFs`BEr_lddLTTRRNRbdRnTtzwasVjBhHhJ`IhHTh@@ 3CZ [H][C@@]1(C)CN(CCN1S(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)[N+]([O-])=O InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1 SOFGQQQVQZQJFS-MRXNPFEDSA-N C21H27N3O4S -1.5384751427287404 86.44 114.96730000000001 !Bmw~_{_|bGw~_{]}bGw~_yXAjH_VAeFf@lY|BfJxP@ai`Ff@BmpJHJxP@`C~@h` :vz2MOn8F4F0L282N01VS2F!F091V!IFV582!FkG62WV420V944JFFV810V0V1F2!VJ#102V014X0Gk DB07647 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL small molecule 344.4097 solid Serine/threonine-protein kinase Chk1 BE0003382 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O14757 Serine/threonine-protein kinase Chk1 11q24-q24 Human nucleoplasmreplication forknucleuscondensed nuclear chromosomeintracellular membrane-bounded organelleextracellular spacechromatincytosolcentrosomeATP bindingprotein kinase activityprotein serine/threonine kinase activityhistone kinase activity (H3-T11 specific)regulation of histone H3-K9 acetylationnegative regulation of mitotic nuclear divisionregulation of mitotic centrosome separationcellular response to DNA damage stimulusregulation of transcription from RNA polymerase II promoter in response to UV-induced DNA damageDNA damage induced protein phosphorylationchromatin-mediated maintenance of transcriptiondouble-strand break repairDNA damage checkpointdouble-strand break repair via homologous recombinationreplicative senescenceregulation of cell proliferationDNA replicationcellular response to mechanical stimulusDNA repairG2 DNA damage checkpointG2/M transition of mitotic cell cyclehistone H3-T11 phosphorylationpeptidyl-threonine phosphorylationregulation of double-strand break repair via homologous recombination Protein serine/threonine kinase activity Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. This regulation is achieved by a number of mechanisms that together help to preserve the integrity of the genome. Recognizes the substrate consensus sequence [R-X-X-S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser-293' promotes proteolysis of CDC25A. Phosphorylation of CDC25A at 'Ser-76' primes the protein for subsequent phosphorylation at 'Ser-79', 'Ser-82' and 'Ser-88' by NEK11, which is required for polyubiquitination and degradation of CDCD25A. Inhibition of CDC25 leads to increased inhibitory tyrosine phosphorylation of CDK-cyclin complexes and blocks cell cycle progression. Also phosphorylates NEK6. Binds to and phosphorylates RAD51 at 'Thr-309', which promotes the release of RAD51 from BRCA2 and enhances the association of RAD51 with chromatin, thereby promoting DNA repair by homologous recombination. Phosphorylates multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and promotes cell cycle arrest and suppression of cellular proliferation. Also promotes repair of DNA cross-links through phosphorylation of FANCE. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may enhance chromatin assembly both in the presence or absence of DNA damage. May also play a role in replication fork maintenance through regulation of PCNA. May regulate the transcription of genes that regulate cell-cycle progression through the phosphorylation of histones. Phosphorylates histone H3.1 (to form H3T11ph), which leads to epigenetic inhibition of a subset of genes. May also phosphorylate RB1 to promote its interaction with the E2F family of transcription factors and subsequent cell cycle arrest.Isoform 2: Endogenous repressor of isoform 1, interacts with, and antagonizes CHK1 to promote the S to G2/M phase transition. 4369434994441183571996DF1 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Phenylpyrroles Aminopyrimidines and derivativesAzacyclic compoundsBenzene and substituted derivativesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsPyrrolopyrimidinesSecondary alcoholsSecondary alkylarylamines 2-phenylpyrrole3-phenylpyrroleAlcoholAmineAminopyrimidineAromatic heteropolycyclic compoundAzacycleBenzenoidHeteroaromatic compoundHydrocarbon derivativeImidolactamMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compoundPyrimidinePyrrolopyrimidineSecondary alcoholSecondary aliphatic/aromatic amineSecondary amine fewI@@BLtXFQQYQJIJFIIQYZVcNrt\zj@HiB@@@`aB`@ DF1 [H][C@](C)(O)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1 InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1 VBASHTSSQNDDAS-CQSZACIVSA-N C21H20N4O 15.28055481949577 12.277044799813206 7.066732136242657 73.83 105.12970000000003 !BbOrH_x@g~HH`BbOw~@OybOrH@ha}bOvH@oymww~_{\Bmvw_[_|mvwK_}g~wK_}ms~_p ;UfUOv3qb05aHEm8!2S1HcV2010e2036V50Y0250F020V432k04I48F!G4WFF@F!V04!2022V510X0GF DB07750 (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL small molecule 448.346 solid Cyclin-dependent kinase 2 BE0001072 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P24941 Cyclin-dependent kinase 2 Human centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cycle Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity). 44595299444221393432FAL PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers 1,2-aminoalcoholsAlkyl aryl ethersAminopyrimidines and derivativesAryl chloridesAzacyclic compoundsDichlorobenzenesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsOrganochloridesSecondary alcoholsSecondary aminesTrialkylamines 1,2-aminoalcohol1,4-dichlorobenzeneAlcoholAlkyl aryl etherAmineAminopyrimidineAromatic heteromonocyclic compoundAryl chlorideAryl halideAzacycleChlorobenzeneEtherHalobenzeneHeteroaromatic compoundHydrocarbon derivativeImidolactamOrganochlorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPhenol etherPyrimidineSecondary alcoholSecondary amineTertiary aliphatic amineTertiary amine eg`ZDD@BIGOMfi`HcRHrJJIKQIZEQIYISJLBVNEUPPPDAP@UUTA@LP@@ FAL [H][C@](O)(COC1=CC=C(NC2=NC(NC3=C(Cl)C=CC(Cl)=C3)=CC=N2)C=C1)CN(C)C InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1 GNLAGGCSJGJECE-MRXNPFEDSA-N C21H23Cl2N5O2 14.217838206785448 13.611954392003572 8.698721587255056 82.54 120.00859999999999 !Bg~w_Xa}mpK~_ymwvw_Xa}g~w@k]}mwvw@k\Bmww~_{\Bmwvw_[\Bmwvw@k]}g~w@k]}mpK~_p ;UfUOv3qb05aHEm8!2S1HcV2010c2034V50Y0250F020V432k04H48F!G4WFF8F!V84!2022V110X8GF DB07761 (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL small molecule 415.4364 solid Cyclin-dependent kinase 2 BE0001072 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P24941 Cyclin-dependent kinase 2 Human centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cycle Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity). 44595099444232393431FCP PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers 1,2-aminoalcoholsAlkyl aryl ethersAminopyrimidines and derivativesAryl fluoridesAzacyclic compoundsFluorobenzenesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsOrganofluoridesSecondary alcoholsSecondary aminesTrialkylamines 1,2-aminoalcoholAlcoholAlkyl aryl etherAmineAminopyrimidineAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleEtherFluorobenzeneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeImidolactamOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPhenol etherPyrimidineSecondary alcoholSecondary amineTertiary aliphatic amineTertiary amine eg`ZDD@BEGOMfi`I@RPrJJIJZEIYQIYISJLRVNEUPPT@AP@UUTA@LP@@ FAP [H][C@@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC=C3F)=C2)C=C1)CN(C)C InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1 ZVSBKYYVBCKDBO-HNNXBMFYSA-N C21H23F2N5O2 14.080721046854752 11.326036805905614 8.697668829975262 82.54 111.19929999999998 !Bg~wXc}g~w@oybGw~@OympJH@k]}`C~@OympJH@k]}mwvw@k]}mpJw__ympJw_[\Bg| ;UfUOv3qb05aHAm8!2S1FcV2010c2034V50Y0250F020V432k04I48F!GBVFF8F!V04!2022V110X4GF DB07504 (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL small molecule 458.352 solid Cyclin-dependent kinase 2 BE0001072 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P24941 Cyclin-dependent kinase 2 Human centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cycle Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity). 44595899443975393437BYP PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers 1,2-aminoalcoholsAlkyl aryl ethersAminopyrimidines and derivativesAryl bromidesAzacyclic compoundsHalopyrimidinesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsOrganobromidesSecondary alcoholsSecondary aminesTrialkylamines 1,2-aminoalcoholAlcoholAlkyl aryl etherAmineAminopyrimidineAromatic heteromonocyclic compoundAryl bromideAryl halideAzacycleEtherHalopyrimidineHeteroaromatic compoundHydrocarbon derivativeImidolactamOrganobromideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPhenol etherPyrimidineSecondary alcoholSecondary amineTertiary aliphatic amineTertiary amine fkhb@BTYI]Q`qDfYWYUg_Umf\]GIXBB``@@jjhBGR@@ BWP [H][C@@](O)(COC1=CC=C(NC2=NC(NC3=CC=CC=C3)=C(Br)C=N2)C=C1)CN(C)C InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1 MEIJADBULOETOV-KRWDZBQOSA-N C21H24BrN5O2 14.25906826958068 13.6266986621252 8.69862351086256 82.54 118.02180000000003 !Bb@K~@Hc}b@JH@ha}b@JH__x@g~H@k\BbOvH_X`B tPPI030I8!V0480F0FVV8#40V!A!7!4%F!V-8&2F0V02#401NFV01!V0 DB07860 (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE small molecule 231.721 solid cAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha BE0003761BE0003762 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P17612P61925 cAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha 19p13.18q21.12 HumanHuman nucleusneuromuscular junctionnucleotide-activated protein kinase complexneuron projectioncAMP-dependent protein kinase complexcentrosomeGolgi apparatusciliary basecytosolsperm midpieceextracellular exosomecalcium channel complexmitochondrionmotile ciliumnucleoplasmplasma membrane raftperinuclear region of cytoplasmprotein kinase A regulatory subunit bindingprotein kinase bindingcAMP-dependent protein kinase activityubiquitin protein ligase bindingprotein serine/threonine/tyrosine kinase activityATP bindingprotein autophosphorylationcell communication by electrical coupling involved in cardiac conductionepidermal growth factor receptor signaling pathwayintracellular signal transductiongluconeogenesisregulation of bicellular tight junction assemblyinnate immune responseregulation of cardiac muscle contractioncellular response to epinephrine stimulusmesoderm formationcalcium-mediated signaling using intracellular calcium sourcetransmembrane transportregulation of protein bindingpeptidyl-threonine phosphorylationtriglyceride catabolic processfibroblast growth factor receptor signaling pathwaynegative regulation of meiotic cell cyclesmall molecule metabolic processcellular response to glucagon stimulusneurotrophin TRK receptor signaling pathwayregulation of ryanodine-sensitive calcium-release channel activityG2/M transition of mitotic cell cyclerenal water homeostasisregulation of cellular respirationprotein phosphorylationcellular response to glucose stimulusmitotic cell cyclewater transportstimulatory C-type lectin receptor signaling pathwaysperm capacitationorganelle organizationcellular response to parathyroid hormone stimuluscarbohydrate metabolic processneural tube closureregulation of osteoblast differentiationregulation of protein processingenergy reserve metabolic processsignal transductionnegative regulation of smoothened signaling pathway involved in dorsal/ventral neural tube patterningglucose metabolic processpeptidyl-serine phosphorylationregulation of proteasomal protein catabolic processregulation of insulin secretionpositive regulation of cell cycle arrestactivation of phospholipase C activityregulation of synaptic transmission, glutamatergiccytosolic calcium ion homeostasisblood coagulationregulation of heart ratepositive regulation of protein export from nucleusactivation of protein kinase A activityregulation of cardiac muscle contraction by regulation of the release of sequestered calcium ionpositive regulation of cell proliferationcytoplasmnucleuscAMP-dependent protein kinase inhibitor activityprotein kinase A catalytic subunit bindingnegative regulation of transcription from RNA polymerase II promoternegative regulation of cAMP-dependent protein kinase activitynegative regulation of protein import into nucleusregulation of G2/M transition of mitotic cell cycle Ubiquitin protein ligase bindingProtein kinase a catalytic subunit binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation.Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains. 161226359944433117279548GVQ PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Diphenylmethanes AralkylaminesAryl chloridesChlorobenzenesHydrocarbon derivativesMonoalkylaminesOrganochloridesPhenylpropylamines AmineAralkylamineAromatic homomonocyclic compoundAryl chlorideAryl halideChlorobenzeneDiphenylmethaneHalobenzeneHydrocarbon derivativeOrganochlorideOrganohalogen compoundOrganonitrogen compoundPhenylpropylaminePrimary aliphatic aminePrimary amine f`q`B@C@bDfUvYWhqwh@J``@ar`@ GVQ [H][C@@](CN)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 InChI=1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m1/s1 PNKKPFLBOWGVSF-CQSZACIVSA-N C14H14ClN 9.699282163643339 26.02 68.65780000000001 !Bmw~_{\Bmwvw[\Bmww~_{\BmvH[]}g~_xa}g|XTv]SYQ|ZGp vPPI238I8!k0480F8FWV80V04FV!A!MF05%F84W0V02#204FF801!F03F2V024!40GNFV01W0kV DB07857 (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE small molecule 297.782 solid cAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha BE0003761BE0003762 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P17612P61925 cAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha 19p13.18q21.12 HumanHuman nucleusneuromuscular junctionnucleotide-activated protein kinase complexneuron projectioncAMP-dependent protein kinase complexcentrosomeGolgi apparatusciliary basecytosolsperm midpieceextracellular exosomecalcium channel complexmitochondrionmotile ciliumnucleoplasmplasma membrane raftperinuclear region of cytoplasmprotein kinase A regulatory subunit bindingprotein kinase bindingcAMP-dependent protein kinase activityubiquitin protein ligase bindingprotein serine/threonine/tyrosine kinase activityATP bindingprotein autophosphorylationcell communication by electrical coupling involved in cardiac conductionepidermal growth factor receptor signaling pathwayintracellular signal transductiongluconeogenesisregulation of bicellular tight junction assemblyinnate immune responseregulation of cardiac muscle contractioncellular response to epinephrine stimulusmesoderm formationcalcium-mediated signaling using intracellular calcium sourcetransmembrane transportregulation of protein bindingpeptidyl-threonine phosphorylationtriglyceride catabolic processfibroblast growth factor receptor signaling pathwaynegative regulation of meiotic cell cyclesmall molecule metabolic processcellular response to glucagon stimulusneurotrophin TRK receptor signaling pathwayregulation of ryanodine-sensitive calcium-release channel activityG2/M transition of mitotic cell cyclerenal water homeostasisregulation of cellular respirationprotein phosphorylationcellular response to glucose stimulusmitotic cell cyclewater transportstimulatory C-type lectin receptor signaling pathwaysperm capacitationorganelle organizationcellular response to parathyroid hormone stimuluscarbohydrate metabolic processneural tube closureregulation of osteoblast differentiationregulation of protein processingenergy reserve metabolic processsignal transductionnegative regulation of smoothened signaling pathway involved in dorsal/ventral neural tube patterningglucose metabolic processpeptidyl-serine phosphorylationregulation of proteasomal protein catabolic processregulation of insulin secretionpositive regulation of cell cycle arrestactivation of phospholipase C activityregulation of synaptic transmission, glutamatergiccytosolic calcium ion homeostasisblood coagulationregulation of heart ratepositive regulation of protein export from nucleusactivation of protein kinase A activityregulation of cardiac muscle contraction by regulation of the release of sequestered calcium ionpositive regulation of cell proliferationcytoplasmnucleuscAMP-dependent protein kinase inhibitor activityprotein kinase A catalytic subunit bindingnegative regulation of transcription from RNA polymerase II promoternegative regulation of cAMP-dependent protein kinase activitynegative regulation of protein import into nucleusregulation of G2/M transition of mitotic cell cycle Ubiquitin protein ligase bindingProtein kinase a catalytic subunit binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation.Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains. 156029839944432813078464GVN PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Diphenylmethanes AralkylaminesAromatic monoterpenoidsAryl chloridesAzacyclic compoundsChlorobenzenesHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesMonocyclic monoterpenoidsOrganochloridesPhenylpropylaminesPhenylpyrazoles AmineAralkylamineAromatic heteromonocyclic compoundAromatic monoterpenoidAryl chlorideAryl halideAzacycleAzoleChlorobenzeneDiphenylmethaneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeMonocyclic monoterpenoidMonoterpenoidOrganochlorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundP-cymenePhenylpropylaminePhenylpyrazolePrimary aliphatic aminePrimary aminePyrazole fj}pB@CYJBHRYWYe_YZL]{IX@J``JVBar`@ GVN [H][C@](CN)(C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C1=CNN=C1 InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1 HWVGILTYGZFGLR-QGZVFWFLSA-N C17H16ClN3 14.632422749482359 9.680612066820293 54.7 87.4814 !Bg|XTv]SYQ|ZGrqg`D{MsrqgFBqgTrqgs\|Bm}~Y`CDknsFim~{JvAeGqjfw{lkXFVfwz[_XFT ;jzvzirxzxzyttEjCmUfvhjAzUcoqxjvx2AjGjN2zegd6QqauCud8pJDJukFRilb2k10JGVGkmFV88X0W0FV DB07211 (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE small molecule 461.983 solid ProthrombinCoagulation factor X BE0000048BE0000216 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P00734P00742 ProthrombinCoagulation factor X 11p11-q1213q34 HumanHuman extracellular spaceblood microparticleextracellular matrixGolgi lumencytosolextracellular exosomeextracellular regionendoplasmic reticulum lumenplasma membranethrombospondin receptor activitycalcium ion bindingserine-type endopeptidase activitygrowth factor activityreceptor bindingnegative regulation of astrocyte differentiationpeptidyl-glutamic acid carboxylationpositive regulation of release of sequestered calcium ion into cytosolpost-translational protein modificationnegative regulation of fibrinolysisregulation of blood coagulationnegative regulation of platelet activationregulation of cell shaperegulation of gene expressionblood coagulationnegative regulation of proteolysisplatelet activationresponse to inactivitypositive regulation of blood coagulationresponse to woundingacute-phase responsepositive regulation of cell growthblood coagulation, intrinsic pathwayproteolysispositive regulation of cell proliferationpositive regulation of protein phosphorylationcell surface receptor signaling pathwaypositive regulation of collagen biosynthetic processcytosolic calcium ion homeostasispositive regulation of phosphatidylinositol 3-kinase signalingcellular response to mechanical stimulusfibrinolysispositive regulation of phospholipase C-activating G-protein coupled receptor signaling pathwayleukocyte migrationmulticellular organismal developmentpositive regulation of reactive oxygen species metabolic processcellular protein metabolic processendoplasmic reticulum lumenGolgi lumenextracellular regionintrinsic component of external side of plasma membraneplasma membraneextracellular spacecalcium ion bindingserine-type endopeptidase activityphospholipid bindingpositive regulation of cell migrationblood coagulationcellular protein metabolic processpost-translational protein modificationproteolysisblood coagulation, intrinsic pathwayblood coagulation, extrinsic pathwaypeptidyl-glutamic acid carboxylationpositive regulation of protein kinase B signaling Thrombospondin receptor activitySerine-type endopeptidase activity Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing.Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting. 10095865994436828271400701 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Thiophenes 2,5-disubstituted thiophenes This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. 2,5-disubstituted thiophenes Aminosulfonyl compoundsAryl chloridesAzacyclic compoundsCarbonyl compoundsDialkyl ethersHeteroaromatic compoundsHydrocarbon derivativesLactamsMorpholinesN-alkylpyrrolidinesOrganochloridesOxacyclic compoundsPyrrolidine-2-onesSulfonamidesTertiary aminesTertiary carboxylic acid amides 2,5-disubstituted thiophene2-pyrrolidoneAmineAminosulfonyl compoundAromatic heteromonocyclic compoundAryl chlorideAryl halideAzacycleCarbonyl groupCarboxamide groupCarboxylic acid derivativeDialkyl etherEtherHeteroaromatic compoundHydrocarbon derivativeLactamMorpholineN-alkylpyrrolidineOrganochlorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundOxacycleOxazinanePyrrolidinePyrrolidoneSulfonamideSulfonic acid derivativeSulfonylTertiary amineTertiary carboxylic acid amide fkqS@CQzkPVgADHBIAFQQIZKREQQ[QPqIDiENstuMKUMUMUSRKTYh`r@ 701 C\C(=C/S(=O)(=O)N[C@@]1([H])CCN([C@](C)([H])C(=O)N2CCOCC2)C1=O)C1=CC=C(Cl)S1 InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1 YMJHMJLNQLVUAV-GHYUOPHCSA-N C18H24ClN3O5S2 15.875892672535528 9.047854694163151 -3.1447925490271627 96.02000000000001 109.63619999999999 !B`BH@ox@bGvH@h`B`BH_X`Bb@K~@Ha}XFVH@k\BXAhlFAh_`C@fRn{bOrwOx@`Bw@` :vM@Itn8PEkVoA9YsW10PHk0413G1c0V2NV542X2QV06F5V02GV1@W40FVV18V0190@V0V4808F03F3!X0Gk DB04776 (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol (2R)-2-({6-[Benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-1-butanolAftin-4 small molecule 368.4759 solid Pyridoxal kinase BE0000042 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O00764 Pyridoxal kinase Human cytosolextracellular exosomenucleoplasmcytoplasmnucleuspyridoxal phosphate bindingprotein homodimerization activityzinc ion bindingATP bindingpyridoxal kinase activitypotassium ion bindingmagnesium ion bindingsodium ion bindinglithium ion bindingpyridoxal 5'-phosphate salvagevitamin metabolic processwater-soluble vitamin metabolic processpyridoxal phosphate biosynthetic processvitamin B6 metabolic processcell proliferationsmall molecule metabolic process Zinc ion binding Required for synthesis of pyridoxal-5-phosphate from vitamin B6. Heterocyclic CompoundsHeterocyclic Compounds, 2-RingPurines D006571D006574D011687 528929646506238445129010909RMC PubChem CompoundPubChem SubstanceChemSpiderBindingDBPDB experimental Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 6-alkylaminopurines Aminopyrimidines and derivativesAzacyclic compoundsBenzylaminesDialkylarylaminesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsN-substituted imidazolesPhenylmethylaminesPrimary alcoholsSecondary alkylarylamines 6-alkylaminopurineAlcoholAmineAminopyrimidineAromatic heteropolycyclic compoundAzacycleAzoleBenzenoidBenzylamineDialkylarylamineHeteroaromatic compoundHydrocarbon derivativeImidazoleImidolactamMonocyclic benzene moietyN-substituted imidazoleOrganonitrogen compoundOrganooxygen compoundPhenylmethylaminePrimary alcoholPyrimidineSecondary aliphatic/aromatic amineSecondary amineTertiary amine fmwY@@L\EjpPYDhdidheDhkEBdhpXsWUT@QUUT@@dDD@@ RMC [H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(=N1)N(C)CC1=CC=CC=C1 InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1 YPYWONAECUVKHY-MRXNPFEDSA-N C20H28N6O 15.434031547969767 14.33007376941746 5.401056624043042 79.1 110.37910000000002 !Bg~w__ympJH__x@g~H@ha}bGw~_x`BXAjH_VAeKF\ZXOyJxS@iha}mww~_ymww~_{]}bGw~_ybGt :vM@Itn8PEkVoA9nsW10PHk0413G1d0V2NV542X2QV06F5V02GV5@W40FV018V!90@V0V4808F03FI!X0Gk DB08463 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol small molecule 431.5334 solid Cyclin-dependent kinase 2Cyclin-A2 BE0001072BE0003734 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P24941P20248 Cyclin-dependent kinase 2Cyclin-A2 4q25-q31 HumanHuman centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cyclenucleoplasmfemale pronucleusmale pronucleuscytoplasmnucleusGolgi apparatuspositive regulation of fibroblast proliferationmitotic nuclear divisionregulation of cyclin-dependent protein serine/threonine kinase activitypositive regulation of transcription, DNA-templatedresponse to estradiolRas protein signal transductionG2/M transition of mitotic cell cyclemitotic cell cycleviral processorgan regenerationcell divisionresponse to glucagonmitotic G2 DNA damage checkpoint Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity).Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions. 10224714994449348400205RC8 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Phenylpyridines 6-alkylaminopurinesAminopyrimidines and derivativesAzacyclic compoundsBenzylaminesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsN-substituted imidazolesPhenylmethylaminesPrimary alcoholsSecondary alkylarylamines 2-phenylpyridine6-alkylaminopurine6-aminopurineAlcoholAmineAminopyrimidineAromatic heteropolycyclic compoundAzacycleAzoleBenzenoidBenzylamineHeteroaromatic compoundHydrocarbon derivativeImidazoleImidazopyrimidineImidolactamMonocyclic benzene moietyN-substituted imidazoleOrganonitrogen compoundOrganooxygen compoundPhenylmethylaminePrimary alcoholPurinePyrimidineSecondary aliphatic/aromatic amineSecondary amine e`\^H@@LNAMKOM`LbTRTrTRRbLTJVTRRag`PtswuUPAEUU@A@@HPHD@@ RC8 [H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=C(C=C2)C2=CC=CC=N2)=N1 InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1 HOCBJBNQIQQQGT-LJQANCHMSA-N C24H29N7O 15.426884544390202 14.336885598006393 5.580473521186653 100.78 128.7516 !B_Xc|mxc|mwvH_x@mpJHHc|HbwGvw`C~@K_}_[^wHc}bOrwOx@mrHOx@`BH@ ;vjvRzWZiw1qvuU6QW3AFcX88r3kB3Z3kS45HDH1_F8dR2D1X@0aJS802VV0cF0skZ43F1t422#W01Y8l0 DB07246 (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE small molecule 404.361 solid Matrix metalloproteinase-9 BE0000058 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P14780 Matrix metalloproteinase-9 20q11.2-q13.1 Human extracellular regionextracellular spaceextracellular exosomeproteinaceous extracellular matrixcollagen bindingidentical protein bindingzinc ion bindingendopeptidase activitymetallopeptidase activitymetalloendopeptidase activitypositive regulation of receptor bindingpositive regulation of protein phosphorylationpositive regulation of release of cytochrome c from mitochondriaendodermal cell differentiationcollagen catabolic processephrin receptor signaling pathwayextracellular matrix disassemblymacrophage differentiationproteolysisextracellular matrix organizationnegative regulation of cation channel activityleukocyte migrationnegative regulation of cysteine-type endopeptidase activity involved in apoptotic signaling pathwayskeletal system developmentnegative regulation of intrinsic apoptotic signaling pathwaynegative regulation of apoptotic processpositive regulation of DNA bindingossificationpositive regulation of epidermal growth factor receptor signaling pathwayembryo implantationpositive regulation of keratinocyte migrationaxon guidance Zinc ion binding May play an essential role in local proteolysis of the extracellular matrix and in leukocyte migration. Could play a role in bone osteoclastic resorption. Cleaves KiSS1 at a Gly-|-Leu bond. Cleaves type IV and type V collagen into large C-terminal three quarter fragments and shorter N-terminal one quarter fragments. Degrades fibronectin but not laminin or Pz-peptide. 1612957999443717172863957MR PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Diphenylethers Alkyl fluoridesAlpha amino acids and derivativesCarbonyl compoundsDiarylethersHydrocarbon derivativesHydroxamic acidsMonoalkylaminesOrganofluoridesSulfones Alkyl fluorideAlkyl halideAlpha-amino acid or derivativesAmineAromatic homomonocyclic compoundCarbonyl groupCarboxamide groupCarboxylic acid derivativeDiaryl etherDiphenyletherEtherHydrocarbon derivativeHydroxamic acidOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPrimary aliphatic aminePrimary amineSulfoneSulfonyl fmgQP`E^`avR`B@rDYALaddabRTbLTbutRTkSVmAATMUT@@PxP@ 7MR N[C@](CS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)(C(=O)NO)C(F)(F)F InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1 MKRPIBSCGZAUCH-OAHLLOKOSA-N C16H15F3N2O5S 12.691823934743045 8.598150940933259 1.859699579387209 118.72000000000001 88.58710000000002 !BbOu}m{\B@hbw_[\Bmww~@K\BmpJw_[\B :xjteyDpjy7K2FNV7o@I34VFV0VF8F02$FF80V10F9!4)V/V!2!1#3010 DB07518 (2R)-2-ETHYL-1-HEXANESULFONIC ACID small molecule 210.291 solid Putative alkylsulfatase BE0003185 Pseudomonas putida Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q9WWU5 Alpha-ketoglutarate-dependent sulfate ester dioxygenase Pseudomonas putida metal ion bindingdioxygenase activity Metal ion binding Catalyzes the oxigenolytic cleavage of 2-ethylhexyl sulfate (2-EHS) in the presence of alpha-ketoglutarate to yield 2-ethyl-hexanal and succinate, the decarboxylated form of alpha-ketoglutarate. It can accept a wide range of alpha-keto acids including 2-oxo-valerate, 2-oxo-adipate, 2-oxo-octanoate, 3-methyl-2-oxo-butyrate, oxaloacetate-alpha-ketoadipate, and alpha-ketooctanoate. It can catalyze the cleavage of medium-chain alkyl sulfate esters such as butylsulfate, pentylsulfate, hexylsulfate, heptylsulfate, octylsulfate, nonylsulfate, decylsulfate and sodium dodecyl sulfate (SDS). 5496779994439894593490C26 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters This compound belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Sulfuric acid monoesters Alkyl sulfatesHydrocarbon derivativesOrganooxygen compounds Aliphatic acyclic compoundAlkyl sulfateHydrocarbon derivativeOrganooxygen compoundSulfate-esterSulfuric acid monoester dkLB`HSB@HrRPyQIYZjjjFh@ C26 [H][C@@](CC)(CCCC)COS(O)(=O)=O InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1 MHGOKSLTIUHUBF-MRVPVSSYSA-N C8H18O4S -1.2324681679823373 63.60000000000001 50.40129999999999 !B`Bw@h`BmwvH__x@mpK~_yb@JwK]}mvHXa}g~H@ :UvEYtM9N6g0L@eC0FVX9081B8_WV!47V04%F!V0W684!Z048F#1X!o11V024104!8FV!V0FF DB06890 (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE small molecule 240.3003 solid Lanosterol 14-alpha demethylase BE0001730 Mycobacterium tuberculosis Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P10614 Lanosterol 14-alpha demethylase Baker's yeast endoplasmic reticulumplasma membraneintegral component of membraneiron ion bindingheme bindingsterol 14-demethylase activityoxidation-reduction processdemethylationergosterol biosynthetic process Sterol 14-demethylase activity Catalyzes C14-demethylation of lanosterol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene-3-beta-ol. 670006994433615832131CM PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropylamines This compound belongs to the class of organic compounds known as phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Phenylpropylamines Aminopyridines and derivativesAzacyclic compoundsCarbonyl compoundsFatty amidesHeteroaromatic compoundsHydrocarbon derivativesN-arylamidesPhenylacetamidesPhenylpropanesSecondary carboxylic acid amides AminopyridineAromatic heteromonocyclic compoundAzacycleCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeFatty acylFatty amideHeteroaromatic compoundHydrocarbon derivativeN-arylamideOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPhenylacetamidePhenylpropanePhenylpropylaminePyridineSecondary carboxylic acid amide fdyQ@@DA@drsLjovCzKUPA@@ACA@@ 1CM [H][C@](CC)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1 InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1 MODBYAQUXXEFRM-CQSZACIVSA-N C15H16N2O 13.24681679071777 5.650633526778644 41.99 72.66150000000002 !B`BwHc|bOw~_xc|mwvH_Xc}bOs~_xc}bGw~_p zinc ion bindingmetallocarboxypeptidase activityproteolysis Zinc ion binding Carboxypeptidase that catalyzes the release of a C-terminal amino acid, but has little or no action with -Asp, -Glu, -Arg, -Lys or -Pro. 24768537994433952331941923N PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Phenylpropanoic acids C-nitro compoundsCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic nitritesOrganic oxoazanium compoundsOrganic saltsOrganic zwitterionsOrganonitrogen compoundsPhenylpropylaminesPropargyl-type 1,3-dipolar organic compounds 3-phenylpropanoic-acidAllyl-type 1,3-dipolar organic compoundAromatic homomonocyclic compoundBenzenoidC-nitro compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganic 1,3-dipolar compoundOrganic nitriteOrganic nitro compoundOrganic oxoazaniumOrganic saltOrganic zwitterionOrganonitrogen compoundOrganooxygen compoundPhenylpropylaminePropargyl-type 1,3-dipolar organic compound do~BAHANFISlbfTTQbRmvjf`@HH`@ 23N [H][C@@](CC1=CC=CC=C1)(C[N+]([O-])=O)C(O)=O InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1 GCXOTBPCUQHSAO-SECBINFHSA-N C10H11NO4 8.956212521024996 3.9402147313735023 83.12 52.642100000000006 !B_xBbOvH[]}b@JH_xBmvH[\@g~@h`Bmw~[_Rs{|qnrnYwp ;j;irQqxvzhcjhhkLdHhb3wOPVJ5jnl21E4i08qR_WTVJZc08V0o4N0g_GFdVW0Z104!410N%i0MV DB04742 (2R)-2-{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid small molecule 326.391 solid D-alanyl-D-alanine carboxypeptidase BE0003356 Actinomadura sp. (strain R39) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P39045 D-alanyl-D-alanine carboxypeptidase Actinomadura sp. (strain R39) extracellular regionserine-type D-Ala-D-Ala carboxypeptidase activityresponse to antibioticregulation of cell shapecell wall organizationpeptidoglycan biosynthetic process Serine-type d-ala-d-ala carboxypeptidase activity Removes C-terminal D-alanyl residues from sugar-peptide cell wall precursors. NCF PDB experimental Organic compounds Organoheterocyclic compounds Thiazines 1,3-thiazines This compound belongs to the class of organic compounds known as 1,3-thiazines. These are organic compounds containing 1,3-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 3 respectively, as well as two double bonds. 1,3-thiazines AldehydesAzacyclic compoundsCarboxylic acidsDialkylthioethersHeteroaromatic compoundsHydrocarbon derivativesKetiminesMonocarboxylic acids and derivativesPropargyl-type 1,3-dipolar organic compoundsSecondary carboxylic acid amidesThiophenes AldehydeAromatic heteromonocyclic compoundAzacycleCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideCarboxylic acid derivativeDialkylthioetherHeteroaromatic compoundHydrocarbon derivativeImineKetimineMeta-thiazineMonocarboxylic acid or derivativesOrganic 1,3-dipolar compoundOrganonitrogen compoundOrganooxygen compoundPropargyl-type 1,3-dipolar organic compoundSecondary carboxylic acid amideThioetherThiophene fjmPQ@L\tZs`ADPcIEDeLdhhuDjLrVjfjVZfiQB`a@@ NCF [H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@@]1([H])SCCC(=N1)C(O)=O InChI=1S/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/t10-,12-/m1/s1 QIZKCGBBVPUBJL-ZYHUDNBSSA-N C13H14N2O4S2 11.936938851686886 3.5692570408564013 -1.492295402091417 95.82999999999998 78.9442 !B@Oyoy`Bw_X`BmpJw@oy`C~@K]}`Bw_Xa}mpJH@k\Bg~_x@bGt =vy:jyzxyvyUzxfUQHvzshzbuRWq9n8G5FiQl_Vdhj7a1Xcaa4OD3FVV884Vg8V64F3d412#k20Y8G0 DB07290 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE small molecule 346.374 solid Lethal factor BE0001363 Bacillus anthracis Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P15917 Lethal factor Bacillus anthracis cytosolendosome membraneextracellular regionplasma membranemetal ion bindingmetallopeptidase activitypositive regulation of apoptotic process in other organismpathogenesisnegative regulation of transcription from RNA polymerase II promoternegative regulation of gene expressionnegative regulation of MAPK cascadeproteolysisnegative regulation of protein phosphorylationregulation of establishment of endothelial barrierproteolysis in other organismregulation of proteasomal protein catabolic process Metallopeptidase activity One of the three proteins composing the anthrax toxin, the agent which infects many mammalian species and that may cause death. LF is the lethal factor that, when associated with PA, causes death. LF is not toxic by itself. It is a protease that cleaves the N-terminal of most dual specificity mitogen-activated protein kinase kinases (MAPKKs or MAP2Ks) (except for MAP2K5). Cleavage invariably occurs within the N-terminal proline-rich region preceding the kinase domain, thus disrupting a sequence involved in directing specific protein-protein interactions necessary for the assembly of signaling complexes. There may be other cytosolic targets of LF involved in cytotoxicity. The proteasome may mediate a toxic process initiated by LF in the cell cytosol involving degradation of unidentified molecules that are essential for macrophage homeostasis. This is an early step in LeTx intoxication, but it is downstream of the cleavage by LF of MEK1 or other putative substrates. Also cleaves mouse Nlrp1b allele 1, leading to NLRP1 inflammasome activation, IL1B release and eventually host inflammatory response (PubMed:19651869). 4369384994437613571962915 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Alpha amino acids and derivativesAminosulfonyl compoundsAryl fluoridesCarbohydrates and carbohydrate conjugatesCarbonyl compoundsDialkyl ethersFluorobenzenesHydrocarbon derivativesHydroxamic acidsOrganofluoridesOrganonitrogen compoundsOxacyclic compoundsOxanesSulfonamidesToluenes Aminosulfonyl compoundAromatic heteromonocyclic compoundAryl fluorideAryl halideBenzenesulfonamideCarbonyl groupCarboxamide groupCarboxylic acid derivativeDialkyl etherEtherFluorobenzeneHalobenzeneHydrocarbon derivativeHydroxamic acidN-substituted-alpha-amino acidOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundOxacycleOxaneSaccharideSulfonamideSulfonic acid derivativeSulfonylToluene fncQQ@LV``rV`BJrFRREQQIQQPiHzBUjuAPMQUTTJT@@ 915 [H][C@@](NS(=O)(=O)C1=CC(C)=C(F)C=C1)(C1CCOCC1)C(=O)NO InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1 LUCFRFDOOYLALP-CYBMUJFWSA-N C14H19FN2O5S 9.825867625224227 8.675498026260081 -4.122808519204154 104.73 81.0804 !B`BH@ox@bGvH@h`B`BH_X`Bb@JH__x@XFU`Fk\BKA`ZGx@J{o@f[\Bb@K~@Ox@b@H Cyclin-A2 BE0001072BE0003734 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P24941P20248 Cyclin-dependent kinase 2Cyclin-A2 4q25-q31 HumanHuman centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cyclenucleoplasmfemale pronucleusmale pronucleuscytoplasmnucleusGolgi apparatuspositive regulation of fibroblast proliferationmitotic nuclear divisionregulation of cyclin-dependent protein serine/threonine kinase activitypositive regulation of transcription, DNA-templatedresponse to estradiolRas protein signal transductionG2/M transition of mitotic cell cyclemitotic cell cycleviral processorgan regenerationcell divisionresponse to glucagonmitotic G2 DNA damage checkpoint Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity).Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions. 251907619944475624700216NNN PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Pyrazolotriazines This compound belongs to the class of organic compounds known as pyrazolotriazines. These are compounds containing a pyrazolotriazine skeleton, which consists of a pyrazole fused to a triazine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Triazine is a 6-membered ring consisting of three carbon atoms and three nitrogen centers. Pyrazolotriazines 1,3,5-triazinesAzacyclic compoundsBenzylaminesHeteroaromatic compoundsHydrocarbon derivativesN-aliphatic s-triazinesPhenylmethylaminesPrimary alcoholsPyrazolesSecondary alkylarylamines 1,3,5-triazineAlcoholAmineAmino-1,3,5-triazineAromatic heteropolycyclic compoundAzacycleAzoleBenzenoidBenzylamineHeteroaromatic compoundHydrocarbon derivativeMonocyclic benzene moietyN-aliphatic s-triazineOrganonitrogen compoundOrganooxygen compoundPhenylmethylaminePrimary alcoholPyrazolePyrazolotriazineSecondary aliphatic/aromatic amineSecondary amineTriazine fegY@@L\Ehs`YDhdidhdeMhhTeZ\D\zjiZfjj@BRBB@@ NNN [H][C@@](CC)(CO)NC1=NC2=C(C=NN2C(NCC2=CC=CC=C2)=N1)C(C)C InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 SQUNOCMDMIQIQK-OAHLLOKOSA-N C19H26N6O 15.357349556432386 13.052850747075993 4.62384525970478 87.37 116.79310000000001 !Bg~@G~@Ozw@ox@b@Jw@ha}mww~_x`BmpJH__x@mwvH@k\BbGvw_X`BmpJH_[]}mpH :xjxyyirbzEzfpsibg6UbohdYb@08FpI!80rRo0V3JkC!K02N21802Z#V0V4%4$2V02#3410 DB08376 (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate small molecule 396.4129 solid Phospholipase D BE0004291 Streptomyces antibioticus Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q53728 Phospholipase D Streptomyces antibioticus extracellular regionN-acylphosphatidylethanolamine-specific phospholipase D activityphospholipase D activitylipid catabolic process Phospholipase d activity 236296539944484724700518PD7 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates This compound belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages. 1,2-diacylglycerol-3-phosphates Carbonyl compoundsCarboxylic acid estersDicarboxylic acids and derivativesFatty acid estersHydrocarbon derivativesMonoalkyl phosphatesOrganic phosphoric acids 1,2-diacylglycerol-3-phosphateAliphatic acyclic compoundAlkyl phosphateCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDicarboxylic acid or derivativesFatty acid esterFatty acylHydrocarbon derivativeMonoalkyl phosphateOrganic phosphateOrganic phosphoric acid derivativeOrganooxygen compoundPhosphoric acid ester fes@J@HHpSbm^AxYIIbhdhlhlddefjjijZjjjCB@@ PD7 [H][C@@](COC(=O)CCCCCC)(COP(O)(O)=O)OC(=O)CCCCCC InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1 JAXUAGQDLYDLQB-OAHLLOKOSA-N C17H33O8P 6.343234649149876 1.3174060830586427 -6.744159310820865 119.36000000000001 95.7538 !Bmvw@oy`BH__ymwvH__yg}`Fhc}XFTZXBqgpJXka@C~Ff@ZX@Jw@h`ka@C~@OxBb@ replication forknucleuscondensed nuclear chromosomeintracellular membrane-bounded organelleextracellular spacechromatincytosolcentrosomeATP bindingprotein kinase activityprotein serine/threonine kinase activityhistone kinase activity (H3-T11 specific)regulation of histone H3-K9 acetylationnegative regulation of mitotic nuclear divisionregulation of mitotic centrosome separationcellular response to DNA damage stimulusregulation of transcription from RNA polymerase II promoter in response to UV-induced DNA damageDNA damage induced protein phosphorylationchromatin-mediated maintenance of transcriptiondouble-strand break repairDNA damage checkpointdouble-strand break repair via homologous recombinationreplicative senescenceregulation of cell proliferationDNA replicationcellular response to mechanical stimulusDNA repairG2 DNA damage checkpointG2/M transition of mitotic cell cyclehistone H3-T11 phosphorylationpeptidyl-threonine phosphorylationregulation of double-strand break repair via homologous recombination Protein serine/threonine kinase activity Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. This regulation is achieved by a number of mechanisms that together help to preserve the integrity of the genome. Recognizes the substrate consensus sequence [R-X-X-S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser-293' promotes proteolysis of CDC25A. Phosphorylation of CDC25A at 'Ser-76' primes the protein for subsequent phosphorylation at 'Ser-79', 'Ser-82' and 'Ser-88' by NEK11, which is required for polyubiquitination and degradation of CDCD25A. Inhibition of CDC25 leads to increased inhibitory tyrosine phosphorylation of CDK-cyclin complexes and blocks cell cycle progression. Also phosphorylates NEK6. Binds to and phosphorylates RAD51 at 'Thr-309', which promotes the release of RAD51 from BRCA2 and enhances the association of RAD51 with chromatin, thereby promoting DNA repair by homologous recombination. Phosphorylates multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and promotes cell cycle arrest and suppression of cellular proliferation. Also promotes repair of DNA cross-links through phosphorylation of FANCE. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may enhance chromatin assembly both in the presence or absence of DNA damage. May also play a role in replication fork maintenance through regulation of PCNA. May regulate the transcription of genes that regulate cell-cycle progression through the phosphorylation of histones. Phosphorylates histone H3.1 (to form H3T11ph), which leads to epigenetic inhibition of a subset of genes. May also phosphorylate RB1 to promote its interaction with the E2F family of transcription factors and subsequent cell cycle arrest.Isoform 2: Endogenous repressor of isoform 1, interacts with, and antagonizes CHK1 to promote the S to G2/M phase transition. 4369435994441193571997DF2 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Phenylpyrroles 1,2-diolsAminopyrimidines and derivativesAzacyclic compoundsBenzene and substituted derivativesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsPrimary alcoholsPyrrolopyrimidinesSecondary alcoholsSecondary alkylarylamines 1,2-diol2-phenylpyrrole3-phenylpyrroleAlcoholAmineAminopyrimidineAromatic heteropolycyclic compoundAzacycleBenzenoidHeteroaromatic compoundHydrocarbon derivativeImidolactamMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compoundPrimary alcoholPyrimidinePyrrolopyrimidineSecondary alcoholSecondary aliphatic/aromatic amineSecondary amine fmoH`@J\MXALbbVTRbRabRTVVTZwb}fnjh@bdH@@BBDJ@@ DF2 [H][C@](O)(CO)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1 InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1 TWEONIHFGKSPLC-MRXNPFEDSA-N C21H20N4O2 13.999810962607153 12.269137945223562 7.066117276854503 94.06000000000002 106.6734 !Bg~w_Xa}mpJH@k]}bGvw@oyg~H@k]}mwvH__x@g| >UyzILxQjwejKBXLC29g3gJ40V461W!2608FXJVX!402F3V#c054!40V+24V08Va0I0 DB08007 (2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID small molecule 238.2399 solid Chymotrypsin-like elastase family member 1 BE0003758 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q9UNI1 Chymotrypsin-like elastase family member 1 12q13 Human extracellular spacemetal ion bindingserine-type endopeptidase activityregulation of cell differentiationregulation of cell proliferationmulticellular organism growthpost-embryonic developmentpositive regulation of transcription from RNA polymerase II promoternegative regulation of transcription from RNA polymerase II promoterWnt signaling pathwayproteolysisexocrine pancreas developmentpancreas morphogenesisinflammatory response Serine-type endopeptidase activity Acts upon elastin. 2482011299444478J54 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Phenylmethylamines Alpha hydroxy acids and derivativesBenzylaminesCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesMonosaccharidesOrganonitrogen compoundsSecondary alcoholsUreas AlcoholAlpha-hydroxy acidAromatic homomonocyclic compoundBenzylamineCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeHydroxy acidMonocarboxylic acid or derivativesMonosaccharideOrganonitrogen compoundOrganooxygen compoundPhenylmethylamineSecondary alcoholUrea fhqPP@DX@iwdfUVY^[AZj`hFBGJ@@ J54 [H][C@@](O)(CNC(=O)NCC1=CC=CC=C1)C(O)=O InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1 KGFDIRSBGRVEFZ-SECBINFHSA-N C11H14N2O4 13.848937621251622 3.66536148032741 -2.1016498838605595 98.66000000000001 59.670800000000014 !B_tyN@CE@CGPtlMS`@q_~\ltMKhT|Ms|tXTsELWgKMCRs|uN@AaSyrsPtlMzEOgKMCRs|whTsEtMKhT~aSLWPtlMS`CgKN\ls|uN@N\ltMKOsQaSyrsPtnaStMKhTp :xjxyyirbzEzfpsijg6UjwhdYb@88FpIF080zRp0VIJkC!p02N21802Z#k6V4%4$2V02#3410 DB04683 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE small molecule 746.9913 solid Steroidogenic factor 1 BE0003359 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q13285 Steroidogenic factor 1 9q33 Human RNA polymerase II transcription factor complexnucleoplasmnucleuszinc ion bindingsteroid hormone receptor activityRNA polymerase II distal enhancer sequence-specific DNA bindingDNA bindingtranscription factor activity, RNA polymerase II distal enhancer sequence-specific bindingphospholipid bindingtranscription regulatory region sequence-specific DNA bindingchromatin bindingenzyme bindingtranscription coactivator activityRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingpositive regulation of male gonad developmentgene expressionprimary sex determinationtranscription initiation from RNA polymerase II promotertissue developmentregulation of steroid biosynthetic processcell differentiationpositive regulation of transcription from RNA polymerase II promoteradrenal gland developmentmulticellular organismal aginghormone-mediated signaling pathwaymale gonad developmentluteinizationcell-cell signalinghormone metabolic processmaintenance of protein location in nucleusintracellular receptor signaling pathwaynegative regulation of female gonad development Zinc ion binding Transcriptional activator. Seems to be essential for sexual differentiation and formation of the primary steroidogenic tissues. Binds to the Ad4 site found in the promoter region of steroidogenic P450 genes such as CYP11A, CYP11B and CYP21B. Also regulates the AMH/Muellerian inhibiting substance gene as well as the AHCH and STAR genes. 5'-YCAAGGYC-3' and 5'-RRAGGTCA-3' are the consensus sequences for the recognition by NR5A1. The SFPQ-NONO-NR5A1 complex binds to the CYP17 promoter and regulates basal and cAMP-dependent transcriptional avtivity. Binds phosphatidylcholine (By similarity). Binds phospholipids with a phosphatidylinositol (PI) headgroup, in particular PI(3,4)P2 and PI(3,4,5)P3. Activated by the phosphorylation of NR5A1 by HIPK3 leading to increased steroidogenic gene expression upon cAMP signaling pathway stimulation. 528811346507864DR9 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols This compound belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. Phosphatidylglycerols 1,2-diolsCarbonyl compoundsCarboxylic acid estersDialkyl phosphatesDicarboxylic acids and derivativesFatty acid estersHydrocarbon derivativesOrganic phosphoric acidsPrimary alcoholsSecondary alcohols 1,2-diacylglycerophosphoglycerol1,2-diolAlcoholAliphatic acyclic compoundAlkyl phosphateCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDialkyl phosphateDicarboxylic acid or derivativesFatty acid esterFatty acylHydrocarbon derivativeOrganic phosphateOrganic phosphoric acid derivativeOrganooxygen compoundPhosphoric acid esterPrimary alcoholSecondary alcohol eltpEH@HDLBIMGO@b`OCIILleEDlhbhldddddddddddedfjjjjfijjjjffjjjjp@gBDRDJR` CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1 QGIXWNRQEFVVRM-CTDKCSBDSA-N C40H75O10P 13.641245576372423 1.8907737771908404 -2.9689647678483633 148.82000000000002 206.7441 !BbGw~_x`BbGw}mpJHbOvH@ox@bOvH@k\Bb@JH_x@b@JH@ox@ zinc ion bindingmetallocarboxypeptidase activityproteolysis Zinc ion binding Carboxypeptidase that catalyzes the release of a C-terminal amino acid, but has little or no action with -Asp, -Glu, -Arg, -Lys or -Pro. 4417635499443955BPX PubChem CompoundPubChem SubstancePDB experimental Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Phenylpropanoic acids 1,1-diolsBenzene and substituted derivativesC-nitro compoundsCarbonyl compoundsCarbonyl hydratesCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic nitritesOrganic oxoazanium compoundsOrganic saltsOrganic zwitterionsOrganonitrogen compoundsPropargyl-type 1,3-dipolar organic compounds 1,1-diol3-phenylpropanoic-acidAllyl-type 1,3-dipolar organic compoundAromatic homomonocyclic compoundBenzenoidC-nitro compoundCarbonyl groupCarbonyl hydrateCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganic 1,3-dipolar compoundOrganic nitriteOrganic nitro compoundOrganic oxoazaniumOrganic saltOrganic zwitterionOrganonitrogen compoundOrganooxygen compoundPropargyl-type 1,3-dipolar organic compound fly`pBH@QQfcPeGYELiBhhcDeEKUUTt@A@U@@ BPX [H][C@@](CC1=CC=CC=C1)(CC(O)(O)C[N+]([O-])=O)C(O)=O InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1 CGGNZMVODZPHHK-SNVBAGLBSA-N C12H15NO6 5.1792286527849285 3.8983966143453945 -4.363773673672992 123.57999999999998 64.93730000000001 !BbOs~@Hc}mrHHc|bGvHXc|bGw~_xc|bGvHOylFvO[S`LqmYwtf@dKUsQpqGMk|xCIBudKTxC@ :UvzvzxzSxzvwtzSx9nituUxA7QgbCOx4r29Y0YOIp20JzGFAp0kg7lbEBV086Vd#J0F23HBB8k80F118V0 DB08051 (2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE small molecule 419.4401 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 167393319944452220570732KR2 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta amino acids and derivatives 1,2-diazepanesAmphetamines and derivativesAralkylaminesAryl fluoridesAzacyclic compoundsBenzamidesBenzoic acids and derivativesBenzoyl derivativesCarbonyl compoundsCarboxylic acid amidesCarboxylic acid hydrazidesFluorobenzenesHydrocarbon derivativesMonoalkylaminesOrganofluorides 1,2-diazepaneAmineAmphetamine or derivativesAralkylamineAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleBenzamideBenzenoidBenzoic acid or derivativesBenzoylBeta amino acid or derivativesCarbonyl groupCarboxamide groupCarboxylic acid hydrazideDiazepaneFluorobenzeneHalobenzeneHydrocarbon derivativeMonocyclic benzene moietyOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary amine eg`\DL@MO@gJ`I@bPDdLbbbrVTrfbbTRtJSGGPqutDAUTuUMP@DPJD@@ KR2 [H][C@](N)(CC(=O)N1CCCCCN1C(=O)C1=CC=CC=C1)CC1=C(F)C=C(F)C(F)=C1 InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1 XXRHRPGYYNOBHO-QGZVFWFLSA-N C22H24F3N3O2 8.483440145073313 66.64 107.6838 !BmpK~@K]}b@Jw@k\Bmwvw_[\Bmww~_{\Bmww~_{\Bmww~@K\Bg~w@a}e`ASFA|Z_yoy`@ :Uvzv;S:vytzUjEmztv:AqUgrSOf:6Ab0bOEqugKMvTztAsc3p_URenOHb312FVAKI1IBRFm80k118VV DB07081 (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE small molecule 421.3402 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 236616979944355224682467448 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta amino acids and derivatives Alkyl fluoridesAmphetamines and derivativesAralkylaminesAryl fluoridesAzacyclic compoundsCarbonyl compoundsFluorobenzenesHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesOrganofluoridesTertiary aminesTertiary carboxylic acid amidesTriazoles 1,2,4-triazoleAlkyl fluorideAlkyl halideAmineAmphetamine or derivativesAralkylamineAromatic heteropolycyclic compoundAryl fluorideAryl halideAzacycleAzoleBenzenoidBeta amino acid or derivativesCarbonyl groupCarboxamide groupFluorobenzeneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeMonocyclic benzene moietyOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary amineTertiary amineTertiary carboxylic acid amide fkiA`M^jt[`RAI@T`nPwHGdLbbbrVTrfbbTJVdYpk^c``JjfjijjbTJhCP@ 448 [H][C@](N)(CC(=O)N1CCN2N=C(N=C2[C@@]1([H])C)C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1 InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1 FDEXEPZGMKFCTG-PSASIEDQSA-N C17H17F6N5O 8.784926661705635 77.04 102.18200000000003 !B@k_Msx@qwyfDJx@im~@SbnDYQ~w@h`BFfC_f_x@`AeGx`B`BH@ox@b@Jw@ox@bGw~@K_|bOrH@k_|bOt =v;xzxjTQzUrUmndvSbEcr_oSEjbhID72buIr2cV3f@RJClCPd4TDYm12y1w3laGH1Jl6k1NFd!Y0GF DB07145 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE small molecule 433.4996 solid Disintegrin and metalloproteinase domain-containing protein 17 BE0003754 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P78536 Disintegrin and metalloproteinase domain-containing protein 17 2p25 Human cell surfacecytoplasmactin cytoskeletonmembranemembrane raftintegral component of plasma membraneapical plasma membraneplasma membraneinterleukin-6 receptor bindingzinc ion bindingmetallopeptidase activitymetalloendopeptidase activityPDZ domain bindingNotch bindingintegrin bindingNotch signaling pathwaypositive regulation of leukocyte chemotaxisneurotrophin TRK receptor signaling pathwayPMA-inducible membrane protein ectodomain proteolysisJAK-STAT cascade involved in growth hormone signaling pathwayresponse to high density lipoprotein particleresponse to hypoxianeutrophil mediated immunitypositive regulation of epidermal growth factor-activated receptor activitycell motilitypositive regulation of cyclin-dependent protein serine/threonine kinase activity involved in G1/S transition of mitotic cell cyclecell surface receptor signaling pathwaycell adhesion mediated by integrinwound healing, spreading of epidermal cellsspleen developmentpositive regulation of cell growthepidermal growth factor-activated receptor transactivation by G-protein coupled receptor signaling pathwaymembrane protein intracellular domain proteolysisepidermal growth factor receptor signaling pathwaypositive regulation of cell proliferationcell adhesiontumor necrosis factor-mediated signaling pathwayNotch receptor processingpositive regulation of protein phosphorylationproteolysisB cell differentiationpositive regulation of T cell chemotaxisgerminal center formationresponse to lipopolysaccharidedefense response to Gram-positive bacteriumnegative regulation of transforming growth factor beta receptor signaling pathwaycollagen catabolic processregulation of mast cell apoptotic processT cell differentiation in thymusextracellular matrix disassemblypositive regulation of cellular component movementresponse to drugmembrane protein ectodomain proteolysisextracellular matrix organizationpositive regulation of chemokine productionpositive regulation of cell migrationpositive regulation of transforming growth factor beta receptor signaling pathway Zinc ion binding Cleaves the membrane-bound precursor of TNF-alpha to its mature soluble form. Responsible for the proteolytical release of soluble JAM3 from endothelial cells surface. Responsible for the proteolytic release of several other cell-surface proteins, including p75 TNF-receptor, interleukin 1 receptor type II, p55 TNF-receptor, transforming growth factor-alpha, L-selectin, growth hormone receptor, MUC1 and the amyloid precursor protein. Acts as an activator of Notch pathway by mediating cleavage of Notch, generating the membrane-associated intermediate fragment called Notch extracellular truncation (NEXT). Plays a role in the proteolytic processing of ACE2. 400836914621994436165290501541 ChEBIPubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Phenylpyrrolidines Alkyl aryl ethersAzacyclic compoundsCarbonyl compoundsHeteroaromatic compoundsHydrocarbon derivativesHydroxamic acidsLactamsMethylpyridinesN-alkylpyrrolidinesPhenol ethersPyrrolesPyrrolidine-2-onesQuinolines and derivativesTertiary aminesTertiary carboxylic acid amides 2-pyrrolidone3-phenylpyrrolidineAlkyl aryl etherAmineAromatic heteropolycyclic compoundAzacycleBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid derivativeEtherHeteroaromatic compoundHydrocarbon derivativeHydroxamic acidLactamMethylpyridineMonocyclic benzene moietyN-alkylpyrrolidineOrganonitrogen compoundOrganooxygen compoundPhenol etherPyridinePyrrolePyrrolidoneQuinolineTertiary amineTertiary carboxylic acid amide e`\\B@@DGM`KHllbbbdTtLrrJRbbTRuG@RRvuwsUUTCAEP@@Q@HXDDT@@ 541 [H][C@](C)(N1CC[C@](C)(C1=O)C1=CC=C(OCC2=CC(C)=NC3=CC=CC=C23)C=C1)C(=O)NO InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1 YDMIPBHQKFOFQW-NSYGIPOTSA-N C25H27N3O4 16.79201097462881 8.723316167865237 5.016856757276022 91.76 120.07899999999998 !Bs]BSbpXJ{o}bFU`@O{Otj[_wydXKAi`nrm`YP :UfzvzirS:vyttEbCuUYvCdAjUXoJSxWh@@bGY466LWZTGqFk4kO0W4842m0BV0Z@oF041281V0V08!Y2G0 DB07482 (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE small molecule 212.054 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 10198228994439538373728BPR PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Azacyclic compoundsBoronic acidsCarbonyl compoundsDialkylaminesHydrocarbon derivativesN-acylpyrrolidinesOrganic metalloid saltsOrganoboron compoundsPyrrolidinecarboxamidesTertiary aminesTertiary carboxylic acid amides Aliphatic heteromonocyclic compoundAlpha-amino acid amideAmineAzacycleBoronic acidBoronic acid derivativeCarbonyl groupCarboxamide groupHydrocarbon derivativeN-acylpyrrolidineOrganic metalloid moeityOrganic metalloid saltOrganoboron compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPyrrolidinePyrrolidine carboxylic acid or derivativesPyrrolidine-2-carboxamideSecondary aliphatic amineSecondary amineTertiary amineTertiary carboxylic acid amide foAQb@DLAYtjAIfYe^DkQfjjjjiFBBD@@ BPR [H][C@]1(CCCN1C(=O)[C@]1([H])CCCN1)B(O)O InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1 XSBZZZGVAIXJLD-YUMQZZPRSA-N C9H17BN2O3 9.817814215935647 72.8 50.9088 !B@Oyox@g~H@hc}mvH_x@g~_x`Bg~H@k]}bGvH__x@bOw~_yb@JH@ha}bGw~@H`Bb@K~@@ :UvznwztBiwWqAiUq8WYAHeW89MWV50Z5n!5Hg1Fp!to169a8WZ4GB08WV0@0VZ0V4!1d24@8%Y0G0 DB07861 (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide small molecule 420.481 solid UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase BE0004110 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P47205 UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase activitylipid A biosynthetic process Udp-3-o-[3-hydroxymyristoyl] n-acetylglucosamine deacetylase activity Involved in the biosynthesis of lipid A, a phosphorylated glycolipid that anchors the lipopolysaccharide to the outer membrane of the cell. 9823454994443327999201GVR PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Naphthalenes Naphthalene sulfonic acids and derivatives This compound belongs to the class of organic compounds known as 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 2-naphthalene sulfonic acids and derivatives 2-naphthalene sulfonamidesAlpha amino acids and derivativesAminosulfonyl compoundsBenzenesulfonamidesCarbonyl compoundsHydrocarbon derivativesHydroxamic acidsOrganonitrogen compoundsSulfonamides 2-naphthalene sulfonamide2-naphthalene sulfonic acid or derivativesAminosulfonyl compoundAromatic homopolycyclic compoundBenzenesulfonamideCarbonyl groupCarboxamide groupCarboxylic acid derivativeHydrocarbon derivativeHydroxamic acidN-substituted-alpha-amino acidNaphthalene sulfonamideOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundSulfonamideSulfonic acid derivativeSulfonyl eghTBH@LKHDCH`@cIIBhhdheBhedmBeiyTMuL]\mPTCPP@@@@AAQP@@ GVR [H][C@](CC1=CC2=C(C=CC=C2)C=C1)(NS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1)C(=O)NO InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1 MMOUXLMPQFMDRD-JOCHJYFZSA-N C23H20N2O4S 10.077512057407356 8.691515151472451 -5.548392985485893 95.5 114.79729999999999 !B@k]}mpC~_xBb@JwTv]SFOvH@Ox_Fj[_Ff@_YPJH_xBb@Jwnrn{JvH_X`@j[_@ha` ]UyzvyxyjzSuzjmUrUgribo7fpW2ejHaGNqxWqUGL901GWXcZA4l8HPa0J4CJ0H01618!Vc08Y0G0 DB06837 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide small molecule 370.3991 solid A disintegrin and metalloproteinase with thrombospondin motifs 5 BE0003730 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q9UNA0 A disintegrin and metalloproteinase with thrombospondin motifs 5 21q21.3 Human proteinaceous extracellular matrixextracellular regionendoplasmic reticulum lumenzinc ion bindingintegrin bindingmetallopeptidase activitymetalloendopeptidase activitypost-translational protein modificationdefense response to bacteriumproteolysisprotein O-linked glycosylationprotein O-linked fucosylationextracellular matrix disassemblyextracellular matrix organizationcellular protein metabolic process Zinc ion binding Cleaves aggrecan, a cartilage proteoglycan, and may be involved in its turnover. May play an important role in the destruction of aggrecan in arthritic diseases. May play a role in proteolytic processing mostly during the peri-implantation period. 11143173994433089318285099 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropylamines This compound belongs to the class of organic compounds known as phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Phenylpropylamines Carbonyl compoundsHydrocarbon derivativesHydroxamic acidsIndanesN-acyl aminesOrganonitrogen compoundsPhenols and derivativesSecondary alcoholsSecondary carboxylic acid amides AlcoholAromatic homopolycyclic compoundCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeFatty acylFatty amideHydrocarbon derivativeHydroxamic acidIndaneN-acyl-amineOrganonitrogen compoundOrganooxygen compoundPhenolPhenylpropylamineSecondary alcoholSecondary carboxylic acid amide fmwQP@DIAZOYyEDhhdhhhhdUeiiqQmVuUUAPL@QDFLDDhDP@ 099 [H][C@](CC(=O)NO)(CC1=CC(O)=CC=C1)C(=O)N[C@@]1([H])C2=C(C[C@@]1([H])O)C=CC=C2 InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1 VXDKQRWTOJFQKH-BJZITVGISA-N C20H22N2O5 9.568251742411741 8.794543194282907 -0.9917603254537882 118.88999999999999 98.64899999999999 !Bmw~_{\Bmw~@K\Bb@K~@Ox@b@K~@@ xPur4M0r820k0GBVlF0VV8#48J!d2V6!404#F!X4V$40V#84&4VV02!V!1FF!160Y0 DB04308 22818-40-2 (2R)-amino(4-hydroxyphenyl)ethanoic acid (R)-(4-hydroxyphenyl)glycine(R)-2-(4-hydroxyphenyl)glycine(R)-ethyl 2-amino-2-(4-hydroxyphenyl)acetate4-hydroxy-d-phenylglycineAmoxicillin impurity IAmoxicillin related compound ICefadroxil impurity ACefadroxil monohydrate impurity ACefprozil impurity ACefprozil monohydrate impurity AD-(-)-2-(p-hydroxyphenyl)glycineD-(-)-4-hydroxyphenylglycineD-(-)-amino(4-hydroxyphenyl)acetic acidD-(-)-p-hydroxyphenylglycineD-2-amino-2-(p-hydroxyphenyl)acetic acidD-4-hydroxyphenylglycineD-p-hydroxyphenylglycineP-hydroxy-(R)-phenylglycineP-hydroxy-d-phenylglycine small molecule PCM9OIX717 167.162 solid Amino AcidsAmino Acids, Peptides, and ProteinsCarnitine O-Palmitoyltransferase, antagonists & inhibitorsChemical Actions and UsesEnzyme InhibitorsMolecular Mechanisms of Pharmacological ActionPharmacologic Actions D000596D000602D020164D004791D045504D020228 DGH PDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetic acid derivatives This compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic acid derivatives AralkylaminesCarbonyl compoundsCarboxylic acidsD-alpha-amino acidsHydrocarbon derivativesMonoalkylaminesMonocarboxylic acids and derivativesPhenols and derivatives Alpha-amino acidAlpha-amino acid or derivativesAmineAralkylamineAromatic homomonocyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeD-alpha-amino acidHydrocarbon derivativeMonocarboxylic acid or derivativesOrganonitrogen compoundOrganooxygen compoundPhenolPhenylacetatePrimary aliphatic aminePrimary amine 1W7Q dcNL@BAMR[nUyUj`@bLP@ [H][C@](N)(C(O)=O)C1=CC=C(O)C=C1 InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 LJCWONGJFPCTTL-SSDOTTSWSA-N C8H9NO3 9.588308589045008 1.7398199298342538 8.745202161521709 83.55000000000001 42.3422 !BmpK~@K]}b@Jw@oy`BH_[\BbGvw_X`Bb@JH__x@bGw~@G~@Oy}mxa}@h` :UvEnOrdJ6oVqAe1oIV29FHV48p3F!45V4!VeG#1kO0412V0Z!8$4#k4421041018#a01Vck0 DB06913 (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE small molecule 357.275 solid Genome polyprotein BE0003752 Hepatitis C virus subtype 1b Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q99AU2 Genome polyprotein Hepatitis C virus subtype 1b integral component of membraneviral nucleocapsidhost cell membraneviral envelopezinc ion bindingATP bindingRNA bindingstructural molecule activityserine-type endopeptidase activityRNA-directed RNA polymerase activitycysteine-type endopeptidase activityATP-dependent helicase activitytransformation of host cell by virusviral RNA genome replicationviral entry into host cellinduction by virus of host autophagyvirion attachment to host cell Zinc ion binding 4693703699443384221 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta amino acids and derivatives Alkyl fluoridesAlkylthiolsBenzene and substituted derivativesCarbonyl compoundsHydrocarbon derivativesNitrilesOrganofluoridesPhenylalkylaminesPrimary carboxylic acid amidesSecondary alkylarylamines Alkyl fluorideAlkyl halideAlkylthiolAmineAromatic homomonocyclic compoundBenzenoidBeta amino acid or derivativesCarbonitrileCarbonyl groupCarboxamide groupCarboxylic acid amideHydrocarbon derivativeMonocyclic benzene moietyNitrileOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPhenylalkylaminePrimary carboxylic acid amideSecondary aliphatic/aromatic amineSecondary amine fn}qC`DRth@QFPSHYdBrEYAladTRbbTRlVdTegUUAlAUUPbEFJ@@ 221 [H][C@](S)(NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)[C@@]([H])(C#N)C(N)=O InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8-,10+/m0/s1 ZTUMRSFHUOBXAC-WCBMZHEXSA-N C12H9F6N3OS 9.324170030156056 6.871014604980056 1.5837208431509822 78.91 73.32670000000005 !BpIfYw}~fil@knvU`wz[_if]SYVAgKG~wydkaBnDwyg_fRnDJxQeGqi`wyg_fVT_YQ_fP :Uvvv;Sbi3qvUUEStqttuySHWjn99cETXE7XAIEmJDsUj4uIWO63gdqwYnCYH2C1UZgn6cABC1QFjV508VV DB07193 (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine small molecule 395.399 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 11710963994436649885685677 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Benzimidazoles This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Benzimidazoles AralkylaminesAryl fluoridesAzacyclic compoundsFluorobenzenesHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesN-substituted imidazolesOrganofluoridesSulfones AmineAralkylamineAromatic heteropolycyclic compoundAryl fluorideAryl halideAzacycleAzoleBenzenoidBenzimidazoleFluorobenzeneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeImidazoleMonocyclic benzene moietyN-substituted imidazoleOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganosulfur compoundPrimary aliphatic aminePrimary amineSulfoneSulfonyl fmop``IFSA@@blaNPWHYIHYdiddddihldIVc^CtZt@PuUPPEEBODAH@@ 677 [H][C@]1(N)CN2C(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)=NC1=CC(=CC=C21)S(C)(=O)=O InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1 HJJAYSSCWGUPKO-ABAIWWIYSA-N C18H16F3N3O2S 19.673943966648654 8.864260334911323 77.98 94.04059999999998 !BShC_f\RbOs}bOx@bOvHHc}g~HHa}mwvH_x@g~_xc|bOrHXc}`BHOy`BH_y_x@hc| :UfzvzirSyzvyOsEjUuQfrhzQtreoJ5zYlPAbGis0jghZDjTqX9uW8p4v6VZ18iVp8kFHJCFRG0FV8c80Y0GV DB08733 (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE small molecule 455.572 solid Disintegrin and metalloproteinase domain-containing protein 28 BE0003872 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q9UKQ2 Disintegrin and metalloproteinase domain-containing protein 28 8p21.2 Human plasma membraneintegral component of membraneextracellular regionzinc ion bindingmetallopeptidase activitymetalloendopeptidase activityspermatogenesis Zinc ion binding May play a role in the adhesive and proteolytic events that occur during lymphocyte emigration or may function in ectodomain shedding of lymphocyte surface target proteins, such as FASL and CD40L. May be involved in sperm maturation. 4260967399445204WR2 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids and derivatives Alpha amino acid amidesAzacyclic compoundsBeta amino acids and derivativesCarbonyl compoundsHeteroaromatic compoundsHydrocarbon derivativesHydroxamic acidsN-acyl aminesOrganonitrogen compoundsSecondary carboxylic acid amidesThiazolecarboxamides Alpha-amino acid amideAromatic heteromonocyclic compoundAzacycleAzoleBeta amino acid or derivativesCarbonyl groupCarboxamide groupCarboxylic acid amideFatty acylFatty amideHeteroaromatic compoundHydrocarbon derivativeHydroxamic acidN-acyl-alpha amino acid or derivativesN-acyl-amineOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundSecondary carboxylic acid amideThiazoleThiazolecarboxamideThiazolecarboxylic acid or derivatives foiR@L\le[CAcL@QdbbtJTTTrbJbabdvJTruTuSUUMUVITZhKP@ WR2 [H][C@@](CNC(=O)C1=NC=CS1)(C(=O)NO)[C@@]([H])(CC(C)C)C(=O)N[C@]([H])(C(=O)NC)C(C)(C)C InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1 GAHIXYNNFMCKFQ-HZSPNIEDSA-N C20H33N5O5S 11.887026004371403 8.851152652611058 0.3805822218100595 149.52000000000004 115.66549999999997 !Bmrw_x@g~wH`BmpK~@K_}mpJwK]}mpJw_[\Bmwvw@k]}mpH zjbDvUbeLUv3uyoGVX_PSah4NHb9mNkRtdB@kk114602O241#F0OVV06JHHV!H420F018080F20V0V02010 DB08283 (2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL small molecule 289.4109 solid Glucosylceramidase BE0000978 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P04062 Glucosylceramidase 1q21 Human lysosomal membranelysosomal lumenextracellular exosomereceptor bindingglucosylceramidase activitynegative regulation of inflammatory responseglycosphingolipid metabolic processtermination of signal transductionresponse to thyroid hormoneresponse to pHpositive regulation of proteolysis involved in cellular protein catabolic processsmall molecule metabolic processpositive regulation of protein dephosphorylationglucosylceramide catabolic processsphingolipid metabolic processregulation of water loss via skincarbohydrate metabolic processnegative regulation of MAP kinase activitycellular response to tumor necrosis factorceramide biosynthetic processskin morphogenesissphingosine biosynthetic processresponse to estrogenresponse to testosteroneresponse to glucocorticoidnegative regulation of interleukin-6 production Receptor binding 50164099444754438794NND PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Piperidines This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Piperidines 1,2-aminoalcohols1,2-diolsAzacyclic compoundsHydrocarbon derivativesPrimary alcoholsSecondary alcoholsTrialkylamines 1,2-aminoalcohol1,2-diolAlcoholAliphatic heteromonocyclic compoundAmineAzacycleHydrocarbon derivativeOrganonitrogen compoundOrganooxygen compoundPiperidinePolyolPrimary alcoholSecondary alcoholTertiary aliphatic amineTertiary amine fbe`P@A@HsVQQQSPiYIIK`jjjjjjjIBaAFJJD@@ NND [H][C@]1(O)CN(CCCCCCCCC)[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1 FTSCEGKYKXESFF-LXTVHRRPSA-N C15H31NO4 14.032479448915247 12.902188679298558 8.365624697325455 84.16 78.74770000000001 !BmwvH__ympJH@oymvH[]}bGw~@Hc}mpK~_x`Bb@K~_x`Bmw~@Hc}bOvH@hc|`BHX`B`@XKF\lYV@ZX@ ;UvUzvS:nb6EUmvlwYSAHLq0kznd@BJDVn42n7tkn9kOD5P545ZF@h0hn8F2IFc6S!225bfg5N5I4F2010 DB07567 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL small molecule 445.55 solid Estrogen receptor BE0000123 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P03372 Estrogen receptor 6q25.1 Human cytoplasmGolgi apparatusmembranenuclear chromatinintegral component of membranenucleuscytosoltranscriptionally active chromatinplasma membranenucleoplasmtranscription factor bindingenzyme bindingidentical protein bindingestrogen receptor activityzinc ion bindingRNA polymerase II core promoter proximal region sequence-specific DNA bindingbeta-catenin bindingestrogen response element bindingtranscriptional activator activity, RNA polymerase II core promoter proximal region sequence-specific bindingRNA polymerase II transcription factor activity, estrogen-activated sequence-specific DNA bindingtranscription factor activity, sequence-specific DNA bindingsteroid hormone receptor activityATPase bindingsteroid bindingcore promoter sequence-specific DNA bindingchromatin bindingnitric-oxide synthase regulator activityintracellular estrogen receptor signaling pathwaypositive regulation of phospholipase C activityregulation of branching involved in prostate gland morphogenesisregulation of transcription, DNA-templatedpositive regulation of fibroblast proliferationantral ovarian follicle growthtranscription, DNA-templatedcellular response to estradiol stimuluschromatin remodelingmale gonad developmenttranscription from RNA polymerase II promoterpositive regulation of transcription, DNA-templatednegative regulation of gene expressionresponse to estradiolpositive regulation of nitric oxide biosynthetic processpositive regulation of transcription from RNA polymerase II promotersignal transductionprostate epithelial cord arborization involved in prostate glandular acinus morphogenesisgene expressionphospholipase C-activating G-protein coupled receptor signaling pathwaynegative regulation of sequence-specific DNA binding transcription factor activityprostate epithelial cord elongationregulation of apoptotic processepithelial cell proliferation involved in mammary gland duct elongationresponse to estrogenuterus developmentmammary gland branching involved in pregnancytranscription initiation from RNA polymerase II promoterintracellular steroid hormone receptor signaling pathwayepithelial cell developmentnegative regulation of I-kappaB kinase/NF-kappaB signalingmammary gland alveolus developmentvagina developmentpositive regulation of sequence-specific DNA binding transcription factor activitypositive regulation of nitric-oxide synthase activityandrogen metabolic processpositive regulation of cytosolic calcium ion concentration Zinc ion binding Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Isoform 3 is involved in activation of NOS3 and endothelial nitric oxide production. Isoforms lacking one or several functional domains are thought to modulate transcriptional activity by competitive ligand or DNA binding and/or heterodimerization with the full length receptor. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3. Isoform 3 can bind to ERE and inhibit isoform 1. 415934369568994440383572095CM4 ChEBIPubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavans This compound belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. Isoflavanols 1-benzopyrans6-hydroxyflavonoidsAlkyl aryl ethersAzacyclic compoundsFlavansHydrocarbon derivativesHydroxyisoflavonoidsN-alkylpyrrolidinesOxacyclic compoundsPhenol ethersPhenols and derivativesStilbenesTrialkylamines 1-benzopyran6-hydroxyflavonoidAlkyl aryl etherAmineAromatic heteropolycyclic compoundAzacycleBenzenoidBenzopyranChromaneEtherFlavanHydrocarbon derivativeHydroxyflavonoidHydroxyisoflavonoidIsoflavanolMonocyclic benzene moietyN-alkylpyrrolidineOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacyclePhenolPhenol etherPyrrolidineStilbeneTertiary aliphatic amineTertiary amine ehZXB@@C`LnedifYYWV_]uvU`RRpHih[xF`h`H`B@bjjhBpPhXHDH@@ CM4 [H][C@@]1(C)C2=CC(O)=CC=C2O[C@@]([H])(C2=CC=C(OCCN3CCCC3)C=C2)[C@@]1([H])C1=CC=C(O)C=C1 InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1 XPVKGTWRXBSJKO-LHXLBICKSA-N C28H31NO4 10.36454797027587 9.783816096174583 8.901761392630561 62.160000000000004 129.8149 !B_X`BbG~@Oy}bOvH_ygvw_ySFEMgGvT_Fah_mpJw_UMgXFVw_x@mpHlYq`lg}eGqaSwyd Heat shock cognate 71 kDa protein BE0003774BE0003775 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 Q99933P11142 BAG family molecular chaperone regulator 1Heat shock cognate 71 kDa protein 9p1211q24.1 HumanHuman cytoplasmnucleuscytosolreceptor signaling protein activityregulation of cellular response to heatchaperone cofactor-dependent protein refoldingapoptotic processnegative regulation of apoptotic processcell surface receptor signaling pathwayintracellular signal transductioncellular response to heatmelanosomenucleolusnucleoplasmintracellularlumenal side of lysosomal membranemembraneblood microparticleribonucleoprotein complexnucleusclathrin-sculpted gamma-aminobutyric acid transport vesicle membranePrp19 complexlysosomal membraneplasma membranecytosolspliceosomal complexfocal adhesionextracellular exosomelysosomal lumenextracellular spacemyelin sheathunfolded protein bindingC3HC4-type RING finger domain bindingpoly(A) RNA bindingATPase activity, coupledATP bindingenzyme bindingheat shock protein bindingMHC class II protein complex bindingubiquitin protein ligase bindingATPase activityG-protein coupled receptor bindingnegative regulation of fibril organizationprotein foldingregulation of protein stabilitypositive regulation of mRNA splicing, via spliceosomeprotein targeting to lysosome involved in chaperone-mediated autophagytranscription, DNA-templatedchaperone-mediated autophagyregulation of protein complex stabilitysynaptic transmissionregulation of protein complex assemblyaxon guidanceregulation of protein importATP metabolic processresponse to unfolded proteinmembrane organizationnegative regulation of transcription, DNA-templatedprotein targeting to lysosomeviral processchaperone mediated protein folding requiring cofactormRNA splicing, via spliceosomegene expressionregulation of mRNA stabilityRNA splicingneurotransmitter secretionchaperone-mediated autophagy translocation complex disassemblyprotein refoldingchaperone-mediated protein transport involved in chaperone-mediated autophagyregulation of cell cyclecellular response to heatpost-Golgi vesicle-mediated transportclathrin coat disassemblyregulation of cellular response to heat Receptor signaling protein activityUnfolded protein binding Inhibits the chaperone activity of HSP70/HSC70 by promoting substrate release. Inhibits the pro-apoptotic function of PPP1R15A, and has anti-apoptotic activity. Markedly increases the anti-cell death function of BCL2 induced by various stimuli.Acts as a repressor of transcriptional activation. Inhibits the transcriptional coactivator activity of CITED1 on Smad-mediated transcription. Chaperone. Component of the PRP19-CDC5L complex that forms an integral part of the spliceosome and is required for activating pre-mRNA splicing. May have a scaffolding role in the spliceosome assembly as it contacts all other components of the core complex. Binds bacterial lipopolysaccharide (LPS) et mediates LPS-induced inflammatory response, including TNF secretion by monocytes. Participates in the ER-associated degradation (ERAD) quality control pathway in conjunction with J domain-containing co-chaperones and the E3 ligase CHIP. 2519534799443516233370323BK PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Purine nucleosides 1,2-diols6-aminopurinesAminoimidazolesAminopyrimidines and derivativesAryl chloridesAzacyclic compoundsBenzylaminesDichlorobenzenesGlycosylaminesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsMonosaccharidesN-substituted imidazolesOrganochloridesOxacyclic compoundsOxolanesPhenylmethylaminesPrimary alcoholsPrimary aromatic aminesSecondary alcoholsSecondary alkylarylamines 1,2-dichlorobenzene1,2-diol6-aminopurineAlcoholAmineAminoimidazoleAminopyrimidineAromatic heteropolycyclic compoundAryl chlorideAryl halideAzacycleAzoleBenzenoidBenzylamineChlorobenzeneGlycosyl compoundHalobenzeneHeteroaromatic compoundHydrocarbon derivativeImidazoleImidazopyrimidineImidolactamMonocyclic benzene moietyMonosaccharideN-glycosyl compoundN-substituted imidazoleOrganochlorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacycleOxolanePhenylmethylaminePrimary alcoholPrimary aminePrimary aromatic aminePurinePurine ribonucleosidePyrimidineSaccharideSecondary alcoholSecondary aliphatic/aromatic amineSecondary amine ek`VBD@IMCHbjdamc`H`bHrJJKKIQJIJJIJWIcbqpikjZB@jZhJHjj@bOBLbNjIj@@ 3BK [H][C@]1(CO)O[C@@]([H])(N2C(NCC3=CC=C(Cl)C(Cl)=C3)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1 VBJKVZXRYLCYGQ-XNIJJKJLSA-N C17H18Cl2N6O4 13.890567818130371 12.45219489988084 4.695740341063434 151.57 107.08489999999999 !BKAb@L\wPKA`lFLwPKAcMtK}NKAaeX@C~GqhXKAi`nrnYpF@ZGqjDJ{lkf\Bfwq|ZGqjYpA|Zf\B{JxQTGqh_Fklk [rGolgi lumenextracellular regionintrinsic component of external side of plasma membraneplasma membraneextracellular spacecalcium ion bindingserine-type endopeptidase activityphospholipid bindingpositive regulation of cell migrationblood coagulationcellular protein metabolic processpost-translational protein modificationproteolysisblood coagulation, intrinsic pathwayblood coagulation, extrinsic pathwaypeptidyl-glutamic acid carboxylationpositive regulation of protein kinase B signaling Serine-type endopeptidase activity Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting. 11634458994433919809202230 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Aryl chloridesAryl fluoridesAzacyclic compoundsCarbonyl compoundsChlorobenzenesDialkyl ethersDihydropyridinesFluorobenzenesHeteroaromatic compoundsHydrocarbon derivativesLactamsN-arylamidesN-phenylureasOrganochloridesOrganofluoridesPyridinonesPyrrolidinecarboxamidesSecondary carboxylic acid amidesTertiary aminesUreas Alpha-amino acid amideAmineAromatic heteromonocyclic compoundAryl chlorideAryl fluorideAryl halideAzacycleBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid amideChlorobenzeneDialkyl etherDihydropyridineEtherFluorobenzeneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeHydropyridineLactamMonocyclic benzene moietyN-arylamideN-phenylureaOrganochlorideOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPyridinePyridinonePyrrolidinePyrrolidine carboxylic acid or derivativesPyrrolidine-1-carboxamidePyrrolidine-2-carboxamideSecondary carboxylic acid amideTertiary amineUrea edZRBD@NEHmi@dg`HcjPRYWVyeoVy}f^aasrYXFF@Bfjij``JfTbPth|h@@ 230 [H][C@@]1(CN(C(=O)NC2=CC=C(Cl)C=C2)[C@]([H])(C1)C(=O)NC1=CC=C(C=C1F)N1C=CC=CC1=O)OC InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1 QQBKAVAGLMGMHI-WIYYLYMNSA-N C24H22ClFN4O4 13.355562260973997 11.459693904543961 -1.537969393441836 90.98000000000002 128.7912 !BYQ}gKG~L[@fV]S`ASY{\Bb@JSmKOmw~@Hc}g~w@h`BmvH[\Bg~_x`Bmvw_Xa}bOw~_x`B ?yzUyxvzxujrzmzfnCjQhULooKzbWUTbKisJrodXTwiKaEn1ed6d2oZ1Bg0VWZJ2JVF4KV8V8V!a0I0 DB07806 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID small molecule 441.543 solid Gag-Pol polyprotein BE0002050 HIV-1 Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P03366 Gag-Pol polyprotein HIV-1 host multivesicular bodyviral nucleocapsidhost cell nucleushost cell plasma membranevirion membraneDNA-directed DNA polymerase activityaspartic-type endopeptidase activityexoribonuclease H activitylipid bindingRNA-directed DNA polymerase activityzinc ion bindingRNA bindingstructural molecule activityDNA bindingRNA-DNA hybrid ribonuclease activityDNA recombinationestablishment of integrated proviral latencysuppression by virus of host gene expressionDNA integrationviral penetration into host nucleusviral release from host cellinduction by virus of host cysteine-type endopeptidase activity involved in apoptotic processviral entry into host cell Zinc ion binding Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shutt off translation.Matrix protein p17: Targets the polyprotein to the plasma membrane via a multipartite membrane-binding signal, that includes its myristoylated N-terminus. Matrix protein is part of the pre-integration complex. Implicated in the release from host cell mediated by Vpu. Binds to RNA.Capsid protein p24: Forms the conical core that encapsulates the genomic RNA-nucleocapsid complex in the virion. Most core are conical, with only 7% tubular. The core is constituted by capsid protein hexamer subunits. The core is disassembled soon after virion entry (By similarity). Host restriction factors such as TRIM5-alpha or TRIMCyp bind retroviral capsids and cause premature capsid disassembly, leading to blocks in reverse transcription. Capsid restriction by TRIM5 is one of the factors which restricts HIV-1 to the human species. Host PIN1 apparently facilitates the virion uncoating. On the other hand, interactions with PDZD8 or CYPA stabilize the capsid.Nucleocapsid protein p7: Encapsulates and protects viral dimeric unspliced genomic RNA (gRNA). Binds these RNAs through its zinc fingers. Acts as a nucleic acid chaperone which is involved in rearangement of nucleic acid secondary structure during gRNA retrotranscription. Also facilitates template switch leading to recombination. As part of the polyprotein, participates to gRNA dimerization, packaging, tRNA incorporation and virion assembly.Protease: Aspartyl protease that mediates proteolytic cleavages of Gag and Gag-Pol polyproteins during or shortly after the release of the virion from the plasma membrane. Cleavages take place as an ordered, step-wise cascade to yield mature proteins. This process is called maturation. Displays maximal activity during the budding process just prior to particle release from the cell. Also cleaves Nef and Vif, probably concomitantly with viral structural proteins on maturation of virus particles. Hydrolyzes host EIF4GI and PABP1 in order to shut off the capped cellular mRNA translation. The resulting inhibition of cellular protein synthesis serves to ensure maximal viral gene expression and to evade host immune response (By similarity).Reverse transcriptase/ribonuclease H: Multifunctional enzyme that converts the viral RNA genome into dsDNA in the cytoplasm, shortly after virus entry into the cell. This enzyme displays a DNA polymerase activity that can copy either DNA or RNA templates, and a ribonuclease H (RNase H) activity that cleaves the RNA strand of RNA-DNA heteroduplexes in a partially processive 3' to 5' endonucleasic mode. Conversion of viral genomic RNA into dsDNA requires many steps. A tRNA(3)-Lys binds to the primer-binding site (PBS) situated at the 5'-end of the viral RNA. RT uses the 3' end of the tRNA primer to perform a short round of RNA-dependent minus-strand DNA synthesis. The reading proceeds through the U5 region and ends after the repeated (R) region which is present at both ends of viral RNA. The portion of the RNA-DNA heteroduplex is digested by the RNase H, resulting in a ssDNA product attached to the tRNA primer. This ssDNA/tRNA hybridizes with the identical R region situated at the 3' end of viral RNA. This template exchange, known as minus-strand DNA strong stop transfer, can be either intra- or intermolecular. RT uses the 3' end of this newly synthesized short ssDNA to perform the RNA-dependent minus-strand DNA synthesis of the whole template. RNase H digests the RNA template except for two polypurine tracts (PPTs) situated at the 5'-end and near the center of the genome. It is not clear if both polymerase and RNase H activities are simultaneous. RNase H probably can proceed both in a polymerase-dependent (RNA cut into small fragments by the same RT performing DNA synthesis) and a polymerase-independent mode (cleavage of remaining RNA fragments by free RTs). Secondly, RT performs DNA-directed plus-strand DNA synthesis using the PPTs that have not been removed by RNase H as primers. PPTs and tRNA primers are then removed by RNase H. The 3' and 5' ssDNA PBS regions hybridize to form a circular dsDNA intermediate. Strand displacement synthesis by RT to the PBS and PPT ends produces a blunt ended, linear dsDNA copy of the viral genome that includes long terminal repeats (LTRs) at both ends.Integrase: Catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre-integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allows the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5'-ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5'-ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration. 4271944613699444277393571G23 ChEBIPubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids and derivatives Alpha amino acid amidesAzacyclic compoundsBenzylaminesBeta amino acids and derivativesCarbonyl compoundsCarboxylic acidsDialkylaminesDialkylthioethersHydrocarbon derivativesMonocarboxylic acids and derivativesPhenylacetamidesPhenylmethylaminesSecondary carboxylic acid amidesThiazolidinesThiohemiaminal derivatives Alpha-amino acid amideAmineAromatic heteromonocyclic compoundAzacycleBenzenoidBenzylamineBeta amino acid or derivativesCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideDialkylthioetherHemithioaminalHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyN-acyl-alpha amino acid or derivativesOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPhenylacetamidePhenylmethylamineSecondary aliphatic amineSecondary amineSecondary carboxylic acid amideThiazolidineThioether eoh\BH@FIOMCG@`@cIEHhkEDhYleEDdelFEkcgjjjiifj@@@HLDJLJNB@@ G23 [H][C@@](NC(=O)CC1=CC=CC=C1)(C(=O)NCC1=CC=CC=C1)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1 InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1 UDMBRVGTYILYDX-SVFBPWRDSA-N C23H27N3O4S 12.324370050704506 2.8948317943366617 6.188985411599422 107.52999999999999 118.93709999999999 !BbOvwX`Bg~@Hc}mwvH_[\Bg~_xa}b@K~_xa}b@K~_xa}bOvH@oybGw~@Hc}g~HP ;vvv:rt:tTvEPCRe@Q7zy5qnh0R3HlMc1RkZ29zCZ1G9ZquV@4GHSk0cPRHlVC!1c8R09!K30a0WV0k0 DB08642 (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine small molecule 375.4653 solid Dihydrofolate reductase BE0000330 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P00374 Dihydrofolate reductase 5q11.2-q13.2 Human cytosolnucleoplasmmRNA bindingdrug bindingdihydrofolate reductase activityNADPH bindingfolic acid bindingmethotrexate bindingmitotic cell cyclepositive regulation of nitric-oxide synthase activityregulation of transcription involved in G1/S transition of mitotic cell cycleresponse to methotrexateaxon regenerationG1/S transition of mitotic cell cycleone-carbon metabolic processtetrahydrobiopterin biosynthetic processsmall molecule metabolic processglycine biosynthetic processfolic acid metabolic processregulation of removal of superoxide radicalstetrahydrofolate biosynthetic processnucleotide biosynthetic processoxidation-reduction processnitric oxide metabolic processdihydrofolate metabolic processvitamin metabolic processregulation of nitric-oxide synthase activitywater-soluble vitamin metabolic processtetrahydrofolate metabolic process Nadph binding Key enzyme in folate metabolism. Contributes to the de novo mitochondrial thymidylate biosynthesis pathway. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis. Binds its own mRNA and that of DHFRL1. 4693716899445113TQD PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Naphthyridines Quinazolines This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Quinazolines Alkyl aryl ethersAminopyrimidines and derivativesAnisolesAzacyclic compoundsCarboxamidinesCarboximidamidesDialkylarylaminesEnaminesHydrocarbon derivativesHydropyrimidinesImidolactamsMethoxyanilinesMethoxybenzenesMonoalkylaminesOrtho amidesOrthocarboxylic acid derivativesPropargyl-type 1,3-dipolar organic compounds 1,2-dihydropyrimidineAlkyl aryl etherAmidineAmineAminopyrimidineAnilineAnisoleAromatic heteropolycyclic compoundAzacycleBenzenoidCarboximidamideCarboxylic acid amidineDialkylarylamineEnamineEtherHydrocarbon derivativeHydropyrimidineImidolactamMethoxyanilineMethoxybenzeneMonocyclic benzene moietyOrganic 1,3-dipolar compoundOrganonitrogen compoundOrganooxygen compoundOrtho amideOrthocarboxylic acid derivativePhenol etherPrimary aliphatic aminePrimary aminePropargyl-type 1,3-dipolar organic compoundQuinazolineSubstituted anilineTertiary amine fmwi`@CMzMXJ\rQSQQIGQZIJZIDRluGN`bHjjjejbd^HgP@ TQD [H][C@]1(CN(C)C2=CC(OC)=C(OC)C(OC)=C2)CCC2=C(C1)C(N)=N[C@]([H])(N)N2 InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1 JJWPLCQODKLEHY-JEOXALJRSA-N C19H29N5O3 7.433220269993484 107.36 106.3332 !Bji|kazj_@Ndkawfji~Uh@CiUKayjj_UKbUhBnG@Nd@zWfUK`kayV` :UvzvzyzOyzvyteE_8uy8qCzQCUZV6Kh5W28b0Z80o!FJ1mBZ1nW2W484VV06Z060VR04012488%V0F0 DB07899 (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE small molecule 324.803 solid Chymotrypsinogen B BE0003531 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P17538 Chymotrypsinogen B 16q23-q24.1 Human Serine-type endopeptidase activity 4693710499444370HIN PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids and derivatives AcetamidesAlkyl chloridesAlpha amino acid amidesAlpha-amino ketonesAmphetamines and derivativesHydrocarbon derivativesOrganochloridesOrganonitrogen compoundsSecondary carboxylic acid amides AcetamideAlkyl chlorideAlkyl halideAlpha-amino acid amideAlpha-aminoketoneAmphetamine or derivativesAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid amideHydrocarbon derivativeKetoneMonocyclic benzene moietyN-acyl-alpha amino acid or derivativesOrganochlorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundSecondary carboxylic acid amide ffmQb@FNHhhHaIVyV[e_hyjZjXJBFDTHtP@ HIN [H][C@@](C)(NC(C)=O)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)CCCl InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1 WABWAIGLGFELMI-FZMZJTMJSA-N C16H21ClN2O3 13.359371117967346 11.995109658747175 -1.4060922459465317 75.27 84.86120000000001 !BFBpZGqaS`@@eMgb@HlY{}N`BH_Rn{_XbH@k\Bg~H@lRwyg~@Ox@mwvw@k\B`@ >U:rLwzOCuzxBZX8Hh6_sJBVhWbql07E6wNGq84Y4X0ac0C0VJ4F8h5GFYV14WW8LF40F0GHFG!a8IV DB08706 (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID small molecule 374.386 solid Genome polyprotein BE0001478 HCV Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P26663 Genome polyprotein HCV integral component of membraneintegral to membrane of host cellextracellular regionhost cell cytosolhost cell plasma membranehost cell endoplasmic reticulum membranevirion membranehost cell lipid particleviral envelopehost cell mitochondrial membranehost cell perinuclear region of cytoplasmhost cell cytoplasmhost cell nucleusviral nucleocapsidstructural molecule activityserine-type endopeptidase activityidentical protein bindingserine-type peptidase activityRNA-directed RNA polymerase activityprotease bindingzinc ion bindingcysteine-type endopeptidase activityion channel activityATP-dependent helicase activityATP bindingRNA bindinginduction by virus of host autophagyprotein oligomerizationmodulation by virus of host G1/S transition checkpointregulation of transcription, DNA-templatedproteolysissuppression by virus of host MAVS activitypore formation by virus in membrane of host cellsuppression by virus of host STAT1 activityapoptotic processsuppression by virus of host TRAF activitysuppression by virus of host type I interferon-mediated signaling pathwayvirion attachment to host celltranscription, DNA-templatedclathrin-mediated endocytosis of virus by host celltransformation of host cell by virusviral RNA genome replicationfusion of virus membrane with host endosome membrane Zinc ion binding Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regulates many host cellular functions such as signaling pathways and apoptosis. Prevents the establishment of cellular antiviral state by blocking the interferon-alpha/beta (IFN-alpha/beta) and IFN-gamma signaling pathways and by inducing human STAT1 degradation. Thought to play a role in virus-mediated cell transformation leading to hepatocellular carcinomas. Interacts with, and activates STAT3 leading to cellular transformation. May repress the promoter of p53, and sequester CREB3 and SP110 isoform 3/Sp110b in the cytoplasm. Also represses cell cycle negative regulating factor CDKN1A, thereby interrupting an important check point of normal cell cycle regulation. Targets transcription factors involved in the regulation of inflammatory responses and in the immune response: suppresses NK-kappaB activation, and activates AP-1. Could mediate apoptotic pathways through association with TNF-type receptors TNFRSF1A and LTBR, although its effect on death receptor-induced apoptosis remains controversial. Enhances TRAIL mediated apoptosis, suggesting that it might play a role in immune-mediated liver cell injury. Seric core protein is able to bind C1QR1 at the T-cell surface, resulting in down-regulation of T-lymphocytes proliferation. May transactivate human MYC, Rous sarcoma virus LTR, and SV40 promoters. May suppress the human FOS and HIV-1 LTR activity. Alters lipid metabolism by interacting with hepatocellular proteins involved in lipid accumulation and storage. Core protein induces up-regulation of FAS promoter activity, and thereby probably contributes to the increased triglyceride accumulation in hepatocytes (steatosis) (By similarity).E1 and E2 glycoproteins form a heterodimer that is involved in virus attachment to the host cell, virion internalization through clathrin-dependent endocytosis and fusion with host membrane. E1/E2 heterodimer binds to human LDLR, CD81 and SCARB1/SR-BI receptors, but this binding is not sufficient for infection, some additional liver specific cofactors may be needed. The fusion function may possibly be carried by E1. E2 inhibits human EIF2AK2/PKR activation, preventing the establishment of an antiviral state. E2 is a viral ligand for CD209/DC-SIGN and CLEC4M/DC-SIGNR, which are respectively found on dendritic cells (DCs), and on liver sinusoidal endothelial cells and macrophage-like cells of lymph node sinuses. These interactions allow capture of circulating HCV particles by these cells and subsequent transmission to permissive cells. DCs act as sentinels in various tissues where they entrap pathogens and convey them to local lymphoid tissue or lymph node for establishment of immunity. Capture of circulating HCV particles by these SIGN+ cells may facilitate virus infection of proximal hepatocytes and lymphocyte subpopulations and may be essential for the establishment of persistent infection (By similarity).P7 seems to be a heptameric ion channel protein (viroporin) and is inhibited by the antiviral drug amantadine. Also inhibited by long-alkyl-chain iminosugar derivatives. Essential for infectivity (By similarity).Protease NS2-3 is a cysteine protease responsible for the autocatalytic cleavage of NS2-NS3. Seems to undergo self-inactivation following maturation (By similarity).NS3 displays three enzymatic activities: serine protease, NTPase and RNA helicase. NS3 serine protease, in association with NS4A, is responsible for the cleavages of NS3-NS4A, NS4A-NS4B, NS4B-NS5A and NS5A-NS5B. NS3/NS4A complex also prevents phosphorylation of human IRF3, thus preventing the establishment of dsRNA induced antiviral state. NS3 RNA helicase binds to RNA and unwinds dsRNA in the 3' to 5' direction, and likely RNA stable secondary structure in the template strand. Cleaves and inhibits the host antiviral protein MAVS (By similarity).NS4B induces a specific membrane alteration that serves as a scaffold for the virus replication complex. This membrane alteration gives rise to the so-called ER-derived membranous web that contains the replication complex (By similarity).NS5A is a component of the replication complex involved in RNA-binding. Its interaction with Human VAPB may target the viral replication complex to vesicles. Down-regulates viral IRES translation initiation. Mediates interferon resistance, presumably by interacting with and inhibiting human EIF2AK2/PKR. Seems to inhibit apoptosis by interacting with BIN1 and FKBP8. The hyperphosphorylated form of NS5A is an inhibitor of viral replication (By similarity).NS5B is an RNA-dependent RNA polymerase that plays an essential role in the virus replication. 160498399944517713178234VRX PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetic acid derivatives This compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic acid derivatives Alpha amino acids and derivativesAryl fluoridesAzacyclic compoundsCarbonyl compoundsCarboximidamidesCarboxylic acid amidesCarboxylic acidsFluorobenzenesFuransHeteroaromatic compoundsHydrocarbon derivativesIsothioureasMonocarboxylic acids and derivativesN-acyliminesOrganofluoridesOxacyclic compoundsPropargyl-type 1,3-dipolar organic compoundsThiazolinesThioethers Alpha-amino acid or derivativesAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleCarbonyl groupCarboxamide groupCarboximidamideCarboxylic acidCarboxylic acid derivativeFluorobenzeneFuranHalobenzeneHeteroaromatic compoundHydrocarbon derivativeIsothioureaMeta-thiazolineMonocarboxylic acid or derivativesN-acylimineN-substituted-alpha-amino acidOrganic 1,3-dipolar compoundOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacyclePhenylacetatePropargyl-type 1,3-dipolar organic compoundThioether fegPQ@LDDXLPADyCIEELdihhhdd]ebb\u{SSMT`uAERPyQBb@ VRX [H][C@@](NC1=NC(=O)\C(S1)=C\C1=CC=C(CC)O1)(C(O)=O)C1=CC=C(F)C=C1 InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1 RNEACARJKXYVND-MZLJFPOFSA-N C18H15FN2O4S 19.57618118157642 3.881324384395477 -0.5911610734775633 91.89999999999999 95.69830000000002 !BGqhlFOx@mwuSF@C~mrw@`JH@k^wPJH@Oy}mpJw@k]}mpC~@k\@`Jw@Oy}mpJw@k]}mp vyQv23OM0F4c06@BC8FW0O0k0BFZ91!46FV50V808F06V1V6X5V8Z040FV010W!W12V0249$2F204VVFk DB08022 (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile small molecule 372.446 solid Serine/threonine-protein kinase pim-1 BE0001277 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P11309 Serine/threonine-protein kinase pim-1 6p21.2 Human cytoplasmnucleusplasma membraneATP bindingprotein serine/threonine kinase activitytranscription factor bindingmanganese ion bindingribosomal small subunit bindingapoptotic processnegative regulation of apoptotic processprotein phosphorylationmulticellular organismal developmentprotein autophosphorylationnegative regulation of sequence-specific DNA binding transcription factor activityvitamin D receptor signaling pathwayhyaluronan metabolic processcell cyclepositive regulation of cyclin-dependent protein serine/threonine kinase activity involved in G1/S transition of mitotic cell cyclecell proliferationregulation of mitotic cell cycle Transcription factor binding Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity through: the regulation of MYC transcriptional activity, the regulation of cell cycle progression and by phosphorylation and inhibition of proapoptotic proteins (BAD, MAP3K5, FOXO3). Phosphorylation of MYC leads to an increase of MYC protein stability and thereby an increase of transcriptional activity. The stabilization of MYC exerted by PIM1 might explain partly the strong synergism between these two oncogenes in tumorigenesis. Mediates survival signaling through phosphorylation of BAD, which induces release of the anti-apoptotic protein Bcl-X(L)/BCL2L1. Phosphorylation of MAP3K5, an other proapoptotic protein, by PIM1, significantly decreases MAP3K5 kinase activity and inhibits MAP3K5-mediated phosphorylation of JNK and JNK/p38MAPK subsequently reducing caspase-3 activation and cell apoptosis. Stimulates cell cycle progression at the G1-S and G2-M transitions by phosphorylation of CDC25A and CDC25C. Phosphorylation of CDKN1A, a regulator of cell cycle progression at G1, results in the relocation of CDKN1A to the cytoplasm and enhanced CDKN1A protein stability. Promote cell cycle progression and tumorigenesis by down-regulating expression of a regulator of cell cycle progression, CDKN1B, at both transcriptional and post-translational levels. Phosphorylation of CDKN1B,induces 14-3-3-proteins binding, nuclear export and proteasome-dependent degradation. May affect the structure or silencing of chromatin by phosphorylating HP1 gamma/CBX3. Acts also as a regulator of homing and migration of bone marrow cells involving functional interaction with the CXCL12-CXCR4 signaling axis. 4693711799444493JN5 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Benzothiazoles This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Benzothiazoles Azacyclic compoundsBenzenoidsHeteroaromatic compoundsHydrocarbon derivativesNitrilesPyridines and derivativesPyrimidines and pyrimidine derivativesSecondary alkylarylaminesThiazoles 1,3-benzothiazoleAmineAromatic heteropolycyclic compoundAzacycleAzoleBenzenoidCarbonitrileHeteroaromatic compoundHydrocarbon derivativeNitrileOrganonitrogen compoundPyridinePyrimidineSecondary aliphatic/aromatic amineSecondary amineThiazole fmoXB@JFmEHpAFRJJIZKJEJEIQIXhKPXsWPLEF@ET@DAAe@@ JN5 [H][C@](C#N)(C1=NC2=C(S1)C=CC=C2)C1=NC(NCCC2=CC=CN=C2)=NC=C1 InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1 RCYPVQCPYKNSTG-OAHLLOKOSA-N C20H16N6S 17.431879598453236 8.13786422426925 5.498039859887994 87.38000000000001 105.20510000000002 !BFa_ilBYJ{meXAh_Fa}TaM~fJ{lknvU`wzXZGq|ZKA`knrn{`BwULXFa}k_|mqgTvT_TqbwP Glycogen synthase kinase-3 betacAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha BE0001172BE0001065BE0003761BE0003762 HumanHumanHumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235105922351059223510592235 P31751P49841P17612P61925 RAC-beta serine/threonine-protein kinaseGlycogen synthase kinase-3 betacAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha 19q13.1-q13.23q13.319p13.18q21.12 HumanHumanHumanHuman nucleoplasmruffle membranenucleusearly endosomeplasma membranecell cortexcytosolinsulin-responsive compartmentATP bindingprotein serine/threonine kinase activitycellular response to organic cyclic compoundfat cell differentiationprotein kinase B signalingregulation of translationcellular protein modification processglycogen biosynthetic processcellular response to insulin stimulussignal transductionpositive regulation of cell motilitypositive regulation of protein phosphorylationintracellular protein transmembrane transportactivation of GTPase activitypositive regulation of cell migrationnegative regulation of RNA splicingresponse to osmotic stresspositive regulation of fatty acid beta-oxidationperipheral nervous system myelin maintenanceinsulin receptor signaling pathwaymammary gland epithelial cell differentiationpositive regulation of glucose importpositive regulation of positive chemotaxisnegative regulation of cysteine-type endopeptidase activity involved in apoptotic processpositive regulation of glucose import in response to insulin stimuluspositive regulation of signal transductionpositive regulation of peptidyl-serine phosphorylationcarbohydrate transportpositive regulation of glucose metabolic processregulation of cell cycle arrestpositive regulation of transcription from RNA polymerase II promoterpositive regulation of vesicle fusionregulation of cell migrationpositive regulation of glycogen biosynthetic processmembrane organizationresponse to muscle activitypositive regulation of protein targeting to membranenegative regulation of plasma membrane long-chain fatty acid transportprotein localization to plasma membranepositive regulation of nitric oxide biosynthetic processglucose metabolic processresponse to nutrient levelsperinuclear region of cytoplasmcentrosomecytoplasmneuronal cell bodyribonucleoprotein complexnucleusdendritic shaftplasma membranegrowth conecytosolbeta-catenin destruction complexneuronal postsynaptic densityNF-kappaB bindingtau-protein kinase activityp53 bindingbeta-catenin bindingATP bindingkinase activityprotein serine/threonine kinase activityprotein kinase bindingprotein kinase A catalytic subunit bindingubiquitin protein ligase bindingRNA polymerase II transcription factor bindingcellular response to interleukin-3hippocampus developmentnegative regulation of glycogen biosynthetic processnegative regulation of protein localization to nucleuspositive regulation of peptidyl-serine phosphorylationnegative regulation of protein bindingphosphatidylinositol-mediated signalingnegative regulation of type B pancreatic cell developmentaxon guidancesuperior temporal gyrus developmentpositive regulation of transcription from RNA polymerase II promoternegative regulation of NFAT protein import into nucleusprotein autophosphorylationregulation of gene expression by genetic imprintingcell migrationpositive regulation of protein bindingprotein phosphorylationextrinsic apoptotic signaling pathway in absence of ligandnegative regulation of cardiac muscle hypertrophyepidermal growth factor receptor signaling pathwayepithelial to mesenchymal transitionintracellular signal transductionpositive regulation of axon extensionintrinsic apoptotic signaling pathway in response to endoplasmic reticulum stressmyoblast fusionprotein localization to microtubuleinnate immune responsecircadian rhythmpositive regulation of mitochondrial outer membrane permeabilization involved in apoptotic signaling pathwayorgan morphogenesispositive regulation of cell-matrix adhesionpositive regulation of protein complex assemblyFc-epsilon receptor signaling pathwaypositive regulation of GTPase activitynegative regulation of neuron projection developmentpeptidyl-serine phosphorylationcellular response to heatnegative regulation of neuron maturationpositive regulation of canonical Wnt signaling pathwaypositive regulation of protein export from nucleuspositive regulation of protein catabolic processpositive regulation of peptidyl-threonine phosphorylationre-entry into mitotic cell cyclefibroblast growth factor receptor signaling pathwaypositive regulation of proteasomal ubiquitin-dependent protein catabolic processnegative regulation of apoptotic processregulation of cellular response to heatER overload responsefat cell differentiationhypermethylation of CpG islandnegative regulation of canonical Wnt signaling pathwaynegative regulation of protein complex assemblypositive regulation of stem cell differentiationprotein export from nucleusnegative regulation of glycogen (starch) synthase activityglycogen metabolic processregulation of microtubule-based processneurotrophin TRK receptor signaling pathwaycanonical Wnt signaling pathwaycanonical Wnt signaling pathway involved in positive regulation of apoptotic processnucleusneuromuscular junctionnucleotide-activated protein kinase complexneuron projectioncAMP-dependent protein kinase complexcentrosomeGolgi apparatusciliary basecytosolsperm midpieceextracellular exosomecalcium channel complexmitochondrionmotile ciliumnucleoplasmplasma membrane raftperinuclear region of cytoplasmprotein kinase A regulatory subunit bindingprotein kinase bindingcAMP-dependent protein kinase activityubiquitin protein ligase bindingprotein serine/threonine/tyrosine kinase activityATP bindingprotein autophosphorylationcell communication by electrical coupling involved in cardiac conductionepidermal growth factor receptor signaling pathwayintracellular signal transductiongluconeogenesisregulation of bicellular tight junction assemblyinnate immune responseregulation of cardiac muscle contractioncellular response to epinephrine stimulusmesoderm formationcalcium-mediated signaling using intracellular calcium sourcetransmembrane transportregulation of protein bindingpeptidyl-threonine phosphorylationtriglyceride catabolic processfibroblast growth factor receptor signaling pathwaynegative regulation of meiotic cell cyclesmall molecule metabolic processcellular response to glucagon stimulusneurotrophin TRK receptor signaling pathwayregulation of ryanodine-sensitive calcium-release channel activityG2/M transition of mitotic cell cyclerenal water homeostasisregulation of cellular respirationprotein phosphorylationcellular response to glucose stimulusmitotic cell cyclewater transportstimulatory C-type lectin receptor signaling pathwaysperm capacitationorganelle organizationcellular response to parathyroid hormone stimuluscarbohydrate metabolic processneural tube closureregulation of osteoblast differentiationregulation of protein processingenergy reserve metabolic processsignal transductionnegative regulation of smoothened signaling pathway involved in dorsal/ventral neural tube patterningglucose metabolic processpeptidyl-serine phosphorylationregulation of proteasomal protein catabolic processregulation of insulin secretionpositive regulation of cell cycle arrestactivation of phospholipase C activityregulation of synaptic transmission, glutamatergiccytosolic calcium ion homeostasisblood coagulationregulation of heart ratepositive regulation of protein export from nucleusactivation of protein kinase A activityregulation of cardiac muscle contraction by regulation of the release of sequestered calcium ionpositive regulation of cell proliferationcytoplasmnucleuscAMP-dependent protein kinase inhibitor activityprotein kinase A catalytic subunit bindingnegative regulation of transcription from RNA polymerase II promoternegative regulation of cAMP-dependent protein kinase activitynegative regulation of protein import into nucleusregulation of G2/M transition of mitotic cell cycle Protein serine/threonine kinase activityUbiquitin protein ligase bindingUbiquitin protein ligase bindingProtein kinase a catalytic subunit binding AKT2 is one of 3 closely related serine/threonine-protein kinases (AKT1, AKT2 and AKT3) called the AKT kinase, and which regulate many processes including metabolism, proliferation, cell survival, growth and angiogenesis. This is mediated through serine and/or threonine phosphorylation of a range of downstream substrates. Over 100 substrate candidates have been reported so far, but for most of them, no isoform specificity has been reported. AKT is responsible of the regulation of glucose uptake by mediating insulin-induced translocation of the SLC2A4/GLUT4 glucose transporter to the cell surface. Phosphorylation of PTPN1 at 'Ser-50' negatively modulates its phosphatase activity preventing dephosphorylation of the insulin receptor and the attenuation of insulin signaling. Phosphorylation of TBC1D4 triggers the binding of this effector to inhibitory 14-3-3 proteins, which is required for insulin-stimulated glucose transport. AKT regulates also the storage of glucose in the form of glycogen by phosphorylating GSK3A at 'Ser-21' and GSK3B at 'Ser-9', resulting in inhibition of its kinase activity. Phosphorylation of GSK3 isoforms by AKT is also thought to be one mechanism by which cell proliferation is driven. AKT regulates also cell survival via the phosphorylation of MAP3K5 (apoptosis signal-related kinase). Phosphorylation of 'Ser-83' decreases MAP3K5 kinase activity stimulated by oxidative stress and thereby prevents apoptosis. AKT mediates insulin-stimulated protein synthesis by phosphorylating TSC2 at 'Ser-939' and 'Thr-1462', thereby activating mTORC1 signaling and leading to both phosphorylation of 4E-BP1 and in activation of RPS6KB1. AKT is involved in the phosphorylation of members of the FOXO factors (Forkhead family of transcription factors), leading to binding of 14-3-3 proteins and cytoplasmic localization. In particular, FOXO1 is phosphorylated at 'Thr-24', 'Ser-256' and 'Ser-319'. FOXO3 and FOXO4 are phosphorylated on equivalent sites. AKT has an important role in the regulation of NF-kappa-B-dependent gene transcription and positively regulates the activity of CREB1 (cyclic AMP (cAMP)-response element binding protein). The phosphorylation of CREB1 induces the binding of accessory proteins that are necessary for the transcription of pro-survival genes such as BCL2 and MCL1. AKT phosphorylates 'Ser-454' on ATP citrate lyase (ACLY), thereby potentially regulating ACLY activity and fatty acid synthesis. Activates the 3B isoform of cyclic nucleotide phosphodiesterase (PDE3B) via phosphorylation of 'Ser-273', resulting in reduced cyclic AMP levels and inhibition of lipolysis. Phosphorylates PIKFYVE on 'Ser-318', which results in increased PI(3)P-5 activity. The Rho GTPase-activating protein DLC1 is another substrate and its phosphorylation is implicated in the regulation cell proliferation and cell growth. AKT plays a role as key modulator of the AKT-mTOR signaling pathway controlling the tempo of the process of newborn neurons integration during adult neurogenesis, including correct neuron positioning, dendritic development and synapse formation. Signals downstream of phosphatidylinositol 3-kinase (PI(3)K) to mediate the effects of various growth factors such as platelet-derived growth factor (PDGF), epidermal growth factor (EGF), insulin and insulin-like growth factor I (IGF-I). AKT mediates the antiapoptotic effects of IGF-I. Essential for the SPATA13-mediated regulation of cell migration and adhesion assembly and disassembly. May be involved in the regulation of the placental development.One of the few specific substrates of AKT2 identified recently is PITX2. Phosphorylation of PITX2 impairs its association with the CCND1 mRNA-stabilizing complex thus shortening the half-life of CCND1. AKT2 seems also to be the principal isoform responsible of the regulation of glucose uptake. Phosphorylates C2CD5 on 'Ser-197' during insulin-stimulated adipocytes. AKT2 is also specifically involved in skeletal muscle differentiation, one of its substrates in this process being ANKRD2. Down-regulation by RNA interference reduces the expression of the phosphorylated form of BAD, resulting in the induction of caspase-dependent apoptosis. Phosphorylates CLK2 on 'Thr-343'.Constitutively active protein kinase that acts as a negative regulator in the hormonal control of glucose homeostasis, Wnt signaling and regulation of transcription factors and microtubules, by phosphorylating and inactivating glycogen synthase (GYS1 or GYS2), EIF2B, CTNNB1/beta-catenin, APC, AXIN1, DPYSL2/CRMP2, JUN, NFATC1/NFATC, MAPT/TAU and MACF1. Requires primed phosphorylation of the majority of its substrates. In skeletal muscle, contributes to insulin regulation of glycogen synthesis by phosphorylating and inhibiting GYS1 activity and hence glycogen synthesis. May also mediate the development of insulin resistance by regulating activation of transcription factors. Regulates protein synthesis by controlling the activity of initiation factor 2B (EIF2BE/EIF2B5) in the same manner as glycogen synthase. In Wnt signaling, GSK3B forms a multimeric complex with APC, AXIN1 and CTNNB1/beta-catenin and phosphorylates the N-terminus of CTNNB1 leading to its degradation mediated by ubiquitin/proteasomes. Phosphorylates JUN at sites proximal to its DNA-binding domain, thereby reducing its affinity for DNA. Phosphorylates NFATC1/NFATC on conserved serine residues promoting NFATC1/NFATC nuclear export, shutting off NFATC1/NFATC gene regulation, and thereby opposing the action of calcineurin. Phosphorylates MAPT/TAU on 'Thr-548', decreasing significantly MAPT/TAU ability to bind and stabilize microtubules. MAPT/TAU is the principal component of neurofibrillary tangles in Alzheimer disease. Plays an important role in ERBB2-dependent stabilization of microtubules at the cell cortex. Phosphorylates MACF1, inhibiting its binding to microtubules which is critical for its role in bulge stem cell migration and skin wound repair. Probably regulates NF-kappa-B (NFKB1) at the transcriptional level and is required for the NF-kappa-B-mediated anti-apoptotic response to TNF-alpha (TNF/TNFA). Negatively regulates replication in pancreatic beta-cells, resulting in apoptosis, loss of beta-cells and diabetes. Through phosphorylation of the anti-apoptotic protein MCL1, may control cell apoptosis in response to growth factors deprivation. Phosphorylates MUC1 in breast cancer cells, decreasing the interaction of MUC1 with CTNNB1/beta-catenin. Is necessary for the establishment of neuronal polarity and axon outgrowth. Phosphorylates MARK2, leading to inhibit its activity. Phosphorylates SIK1 at 'Thr-182', leading to sustain its activity. Phosphorylates ZC3HAV1 which enhances its antiviral activity. Phosphorylates SNAI1, leading to its BTRC-triggered ubiquitination and proteasomal degradation. Phosphorylates SFPQ at 'Thr-687' upon T-cell activation. Phosphorylates NR1D1 st 'Ser-55' and 'Ser-59' and stabilizes it by protecting it from proteasomal degradation. Regulates the circadian clock via phosphorylation of the major clock components including ARNTL/BMAL1, CLOCK and PER2. Phosphorylates CLOCK AT 'Ser-427' and targets it for proteasomal degradation. Phosphorylates ARNTL/BMAL1 at 'Ser-17' and 'Ser-21' and primes it for ubiquitination and proteasomal degradation. Phosphorylates OGT at 'Ser-3' or 'Ser-4' which positively regulates its activity. Phosphorylates MYCN in neuroblastoma cells which may promote its degradation (PubMed:24391509).Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation.Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains. 10172943994445448348448L20 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Benzopyrazoles Indazoles This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Indazoles Alkyl aryl ethersAralkylaminesAzacyclic compoundsBenzenoidsHeteroaromatic compoundsHydrocarbon derivativesIndolesMonoalkylaminesPyrazolesPyridines and derivativesSubstituted pyrroles Alkyl aryl etherAmineAralkylamineAromatic heteropolycyclic compoundAzacycleAzoleBenzenoidBenzopyrazoleEtherHeteroaromatic compoundHydrocarbon derivativeIndazoleIndoleIndole or derivativesOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePyrazolePyridinePyrroleSubstituted pyrrole egdZH@@FAJem`DieVWyeY[]gaQIkJjZy[Z``hhI@H`f@b`hH@@ L20 [H][C@@](N)(COC1=CN=CC(=C1)C1=CC=C2NN=C(C)C2=C1)CC1=CNC2=CC=CC=C12 InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1 YWTBGJGMTBHQTM-IBGZPJMESA-N C24H23N5O 17.108224690835918 14.17250946954843 9.235385174582946 92.60999999999999 118.18120000000002 !B`BH_X`Bb@JH_X`BbGw~_x`BbGvH@ox@bGvH@k\Bb@JH_Xa} ;UvUUvUrz1UimUmA4HUx9HcXa0C3li89DV1031140H0210Z12k04I280kHN#F02(e160V0q42010 DB07573 (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol small molecule 265.348 solid Beta-secretase 1 BE0000988 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P56817 Beta-secretase 1 11q23.2-q23.3 Human cell surfaceaxonGolgi apparatusintegral component of membraneendosome membraneintegral component of plasma membranetrans-Golgi networkendoplasmic reticulum lumenmultivesicular bodyGolgi-associated vesicle lumenendosomecytoplasmic vesicle membraneplasma membranelate endosomeenzyme bindingbeta-amyloid bindingpeptidase activitybeta-aspartyl-peptidase activityaspartic-type endopeptidase activityprotein catabolic processcellular protein metabolic processproteolysisbeta-amyloid metabolic processmembrane protein ectodomain proteolysis Peptidase activity Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase. 4161783161699444044726265CMZ ChEBIPubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers 1,2-aminoalcoholsAlkyl aryl ethersAzacyclic compoundsDialkyl ethersHydrocarbon derivativesMorpholinesOxacyclic compoundsSecondary alcoholsTrialkylamines 1,2-aminoalcoholAlcoholAlkyl aryl etherAmineAromatic heteromonocyclic compoundAzacycleDialkyl etherEtherHydrocarbon derivativeMorpholineOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOxacycleOxazinanePhenol etherSecondary alcoholTertiary aliphatic amineTertiary amine flea`@J@DiJUumYerTCFjjj`HJH\h@@ CMZ [H][C@@](O)(COC1=C(C)C=CC(C)=C1)CN1CCOCC1 InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1 HVMGGHDPXHODHE-AWEZNQCLSA-N C15H23NO3 14.078782473750994 6.661857196133445 41.93000000000001 75.65970000000002 !BFfATn|BfJxQeGqi`FfC_fUR{JxPkaFT_FfC_fQ}eKF\kaBnDg~w@eMgwyek]}mwugKFU`mpH neuromuscular junctionnucleotide-activated protein kinase complexneuron projectioncAMP-dependent protein kinase complexcentrosomeGolgi apparatusciliary basecytosolsperm midpieceextracellular exosomecalcium channel complexmitochondrionmotile ciliumnucleoplasmplasma membrane raftperinuclear region of cytoplasmprotein kinase A regulatory subunit bindingprotein kinase bindingcAMP-dependent protein kinase activityubiquitin protein ligase bindingprotein serine/threonine/tyrosine kinase activityATP bindingprotein autophosphorylationcell communication by electrical coupling involved in cardiac conductionepidermal growth factor receptor signaling pathwayintracellular signal transductiongluconeogenesisregulation of bicellular tight junction assemblyinnate immune responseregulation of cardiac muscle contractioncellular response to epinephrine stimulusmesoderm formationcalcium-mediated signaling using intracellular calcium sourcetransmembrane transportregulation of protein bindingpeptidyl-threonine phosphorylationtriglyceride catabolic processfibroblast growth factor receptor signaling pathwaynegative regulation of meiotic cell cyclesmall molecule metabolic processcellular response to glucagon stimulusneurotrophin TRK receptor signaling pathwayregulation of ryanodine-sensitive calcium-release channel activityG2/M transition of mitotic cell cyclerenal water homeostasisregulation of cellular respirationprotein phosphorylationcellular response to glucose stimulusmitotic cell cyclewater transportstimulatory C-type lectin receptor signaling pathwaysperm capacitationorganelle organizationcellular response to parathyroid hormone stimuluscarbohydrate metabolic processneural tube closureregulation of osteoblast differentiationregulation of protein processingenergy reserve metabolic processsignal transductionnegative regulation of smoothened signaling pathway involved in dorsal/ventral neural tube patterningglucose metabolic processpeptidyl-serine phosphorylationregulation of proteasomal protein catabolic processregulation of insulin secretionpositive regulation of cell cycle arrestactivation of phospholipase C activityregulation of synaptic transmission, glutamatergiccytosolic calcium ion homeostasisblood coagulationregulation of heart ratepositive regulation of protein export from nucleusactivation of protein kinase A activityregulation of cardiac muscle contraction by regulation of the release of sequestered calcium ionpositive regulation of cell proliferation Ubiquitin protein ligase binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation. 46937052994435954PY PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Pyridines and derivatives Bipyridines and oligopyridines This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Bipyridines and oligopyridines Alkyl aryl ethersAzacyclic compoundsHeteroaromatic compoundsHydrocarbon derivativesIndoles and derivativesKetiminesMonoalkylaminesPropargyl-type 1,3-dipolar organic compounds Alkyl aryl etherAmineAromatic heteropolycyclic compoundAzacycleBipyridineEtherHeteroaromatic compoundHydrocarbon derivativeImineIndole or derivativesKetimineOrganic 1,3-dipolar compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePropargyl-type 1,3-dipolar organic compound ekhVH@@FAKJem`DieVWyeYU]^EDfljicemjBBbfZZZUXjhJB@@ 4PY [H][C@@](N)(COC1=CN=CC(=C1)C1=NCC2=NN=CC2=C1)CC1=C2C=CCC=C2N=C1 InChI=1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1 CCIACUJJBPSOHE-KRWDZBQOSA-N C22H20N6O 18.277341752713962 14.338509759020756 9.496005291244307 97.58 115.7251 !BmwvH_[\Bg~H@k]}f\Bw_x@bGv{UOyotxlFH`Bs]CMtHa}KAbH@oy ;UvUUvUma1pymDX94GLxVLVV!C3kHc3FX50X$F6210412k05Na80VF94W!1F2!c4!2160V4K4X0GV DB07543 (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol small molecule 6Q9080LN3O 298.3795 solid LysozymeBeta-2 adrenergic receptor BE0001248BE0000694 Enterobacteria phage T4Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P00720P07550 EndolysinBeta-2 adrenergic receptor 5q31-q32 Enterobacteria phage T4Human host cell cytoplasmlysozyme activitydefense response to bacteriumcytolysisviral release from host cellpeptidoglycan catabolic processcell wall macromolecule catabolic processintegral component of plasma membranenucleusplasma membranedendritic spinereceptor complexsarcolemmalysosomeneuronal cell body membraneendosomeaxonearly endosomeapical plasma membraneepinephrine bindingnorepinephrine bindingdrug bindingpotassium channel regulator activitydopamine bindingbeta2-adrenergic receptor activityprotein homodimerization activitydiaphragm contractionadenylate cyclase-modulating G-protein coupled receptor signaling pathwaypositive regulation of skeletal muscle tissue growthregulation of calcium ion transportresponse to progesteronenegative regulation of angiogenesisnegative regulation of urine volumepositive regulation of the force of heart contraction by epinephrinereceptor-mediated endocytosisnegative regulation of ossificationsynaptic transmission, glutamatergicresponse to dexamethasonepositive regulation of protein ubiquitinationresponse to monoamineactivation of adenylate cyclase activityadenylate cyclase-activating adrenergic receptor signaling pathwayfemale pregnancynegative regulation of platelet aggregationactivation of transmembrane receptor protein tyrosine kinase activitypositive regulation of transcription from RNA polymerase II promoterbrown fat cell differentiationliver regenerationdiet induced thermogenesiswound healingassociative learningendosome to lysosome transportexcitatory postsynaptic potentialheat generationcell surface receptor signaling pathwaypositive regulation of ATPase activitypositive regulation of potassium ion transportnegative regulation of multicellular organism growthpositive regulation of cell proliferationestrous cyclepositive regulation of sodium ion transportnegative regulation of smooth muscle contractionregulation of sensory perception of painresponse to coldresponse to estrogencellular response to hypoxiadesensitization of G-protein coupled receptor protein signaling pathway by arrestincell-cell signalingpositive regulation of MAPK cascadevasodilation by norepinephrine-epinephrine involved in regulation of systemic arterial blood pressureresponse to testosteronepositive regulation of bone mineralizationpositive regulation of autophagosome maturationnegative regulation of inflammatory responsemitophagy in response to mitochondrial depolarizationbone resorptionagingpositive regulation of lipophagypositive regulation of apoptotic processpositive regulation of vasodilation Lysozyme activityProtein homodimerization activity Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.Beta-adrenergic receptors mediate the catecholamine-induced activation of adenylate cyclase through the action of G proteins. The beta-2-adrenergic receptor binds epinephrine with an approximately 30-fold greater affinity than it does norepinephrine. 1302333299444014CAU PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Indoles and derivatives Carbazoles This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Carbazoles 1,2-aminoalcoholsAlkyl aryl ethersAzacyclic compoundsBenzenoidsDialkylaminesHeteroaromatic compoundsHydrocarbon derivativesIndolesPyrrolesSecondary alcohols 1,2-aminoalcoholAlcoholAlkyl aryl etherAmineAromatic heteropolycyclic compoundAzacycleBenzenoidCarbazoleEtherHeteroaromatic compoundHydrocarbon derivativeIndoleOrganonitrogen compoundOrganooxygen compoundPyrroleSecondary alcoholSecondary aliphatic amineSecondary amine ffcP`@M^AKIEDheEEBTehHvkQsPQEPDDTQBa@@ CAU [H][C@](O)(CNC(C)C)COC1=CC=CC2=C1C1=C(N2)C=CC=C1 InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1 BQXQGZPYHWWCEB-ZDUSSCGKSA-N C18H22N2O2 15.002545466079965 14.030473047731569 9.666164073874416 57.279999999999994 87.78970000000001 !Bms~@K_}ms~_{_}`Bw[_|g~wOx@mvwK_}g~wK_} ;UAMOn1F6F0a2DHF012C0XV#10c!1H#X0210F0@V0412046!8F#41FV8#V848%V501Y0lF DB07037 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL small molecule 262.2646 solid Serine/threonine-protein kinase Chk1 BE0003382 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O14757 Serine/threonine-protein kinase Chk1 11q24-q24 Human nucleoplasmreplication forknucleuscondensed nuclear chromosomeintracellular membrane-bounded organelleextracellular spacechromatincytosolcentrosomeATP bindingprotein kinase activityprotein serine/threonine kinase activityhistone kinase activity (H3-T11 specific)regulation of histone H3-K9 acetylationnegative regulation of mitotic nuclear divisionregulation of mitotic centrosome separationcellular response to DNA damage stimulusregulation of transcription from RNA polymerase II promoter in response to UV-induced DNA damageDNA damage induced protein phosphorylationchromatin-mediated maintenance of transcriptiondouble-strand break repairDNA damage checkpointdouble-strand break repair via homologous recombinationreplicative senescenceregulation of cell proliferationDNA replicationcellular response to mechanical stimulusDNA repairG2 DNA damage checkpointG2/M transition of mitotic cell cyclehistone H3-T11 phosphorylationpeptidyl-threonine phosphorylationregulation of double-strand break repair via homologous recombination Protein serine/threonine kinase activity Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. This regulation is achieved by a number of mechanisms that together help to preserve the integrity of the genome. Recognizes the substrate consensus sequence [R-X-X-S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser-293' promotes proteolysis of CDC25A. Phosphorylation of CDC25A at 'Ser-76' primes the protein for subsequent phosphorylation at 'Ser-79', 'Ser-82' and 'Ser-88' by NEK11, which is required for polyubiquitination and degradation of CDCD25A. Inhibition of CDC25 leads to increased inhibitory tyrosine phosphorylation of CDK-cyclin complexes and blocks cell cycle progression. Also phosphorylates NEK6. Binds to and phosphorylates RAD51 at 'Thr-309', which promotes the release of RAD51 from BRCA2 and enhances the association of RAD51 with chromatin, thereby promoting DNA repair by homologous recombination. Phosphorylates multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and promotes cell cycle arrest and suppression of cellular proliferation. Also promotes repair of DNA cross-links through phosphorylation of FANCE. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may enhance chromatin assembly both in the presence or absence of DNA damage. May also play a role in replication fork maintenance through regulation of PCNA. May regulate the transcription of genes that regulate cell-cycle progression through the phosphorylation of histones. Phosphorylates histone H3.1 (to form H3T11ph), which leads to epigenetic inhibition of a subset of genes. May also phosphorylate RB1 to promote its interaction with the E2F family of transcription factors and subsequent cell cycle arrest.Isoform 2: Endogenous repressor of isoform 1, interacts with, and antagonizes CHK1 to promote the S to G2/M phase transition. 65402739944350850226723B3 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Quinolines and derivatives Nitroquinolines and derivatives This compound belongs to the class of organic compounds known as nitroquinolines and derivatives. These are compounds containing a nitro group attached to a quinoline moiety. Nitroquinolines and derivatives 1,2-aminoalcoholsAzacyclic compoundsBenzenoidsC-nitro compoundsHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesOrganic nitritesOrganic oxoazanium compoundsOrganic saltsOrganic zwitterionsPropargyl-type 1,3-dipolar organic compoundsPyridines and derivativesSecondary alcoholsSecondary alkylarylamines 1,2-aminoalcoholAlcoholAllyl-type 1,3-dipolar organic compoundAmineAromatic heteropolycyclic compoundAzacycleBenzenoidC-nitro compoundHeteroaromatic compoundHydrocarbon derivativeNitroquinolineOrganic 1,3-dipolar compoundOrganic nitriteOrganic nitro compoundOrganic oxoazaniumOrganic saltOrganic zwitterionOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePropargyl-type 1,3-dipolar organic compoundPyridineSecondary alcoholSecondary aliphatic/aromatic amineSecondary amine fleI`BHRldB@peGYEMEDhlbeLIVcM@@@UUACq@@ 3B3 [H][C@](O)(CN)CNC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O InChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1 MBZPCTWLFNYBND-QMMMGPOBSA-N C12H14N4O3 14.528257386420442 12.440987311524022 9.201753954713837 116.99 71.41010000000001 !BbOrH_x@g~HH`BbOw~@OybOrH@ha}bOvH@oymww~_{\Bmvw_[_|mvwK_}g~wK_}ms~_p ;UfUOv3qb05aHEm8!2S1HcV2010e2036V50Y0250F020V432k04I48F!G4WFF@F!V04!2022V510X0GF DB07755 (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL small molecule 448.346 solid Cyclin-dependent kinase 2 BE0001072 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P24941 Cyclin-dependent kinase 2 Human centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cycle Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity). 44595299444226393433FBL PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers 1,2-aminoalcoholsAlkyl aryl ethersAminopyrimidines and derivativesAryl chloridesAzacyclic compoundsDichlorobenzenesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsOrganochloridesSecondary alcoholsSecondary aminesTrialkylamines 1,2-aminoalcohol1,4-dichlorobenzeneAlcoholAlkyl aryl etherAmineAminopyrimidineAromatic heteromonocyclic compoundAryl chlorideAryl halideAzacycleChlorobenzeneEtherHalobenzeneHeteroaromatic compoundHydrocarbon derivativeImidolactamOrganochlorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPhenol etherPyrimidineSecondary alcoholSecondary amineTertiary aliphatic amineTertiary amine eg`ZDD@BIGOMfi`HcRHrJJIKQIZEQIYISJLBVNEUPPPDAP@UUTA@LP@@ FAL [H][C@](O)(COC1=CC=C(NC2=NC(NC3=C(Cl)C=CC(Cl)=C3)=CC=N2)C=C1)CN(C)C InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1 GNLAGGCSJGJECE-MRXNPFEDSA-N C21H23Cl2N5O2 14.217838206785448 13.611954392003572 8.698721587255056 82.54 120.00859999999999 !Bg~w_Xa}mpK~_ymwvw_Xa}g~w@k]}mwvw@k\Bmww~_{\Bmwvw_[\Bmwvw@k]}g~w@k]}mpK~_p ;UfUOv3qb05aHEm8!2S1HcV2010c2034V50Y0250F020V432k04H48F!G4WFF8F!V84!2022V110X8GF DB07751 (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL small molecule 415.4364 solid Cyclin-dependent kinase 2 BE0001072 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P24941 Cyclin-dependent kinase 2 Human centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cycle Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity). 44595099444222393430FAP PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers 1,2-aminoalcoholsAlkyl aryl ethersAminopyrimidines and derivativesAryl fluoridesAzacyclic compoundsFluorobenzenesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsOrganofluoridesSecondary alcoholsSecondary aminesTrialkylamines 1,2-aminoalcoholAlcoholAlkyl aryl etherAmineAminopyrimidineAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleEtherFluorobenzeneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeImidolactamOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPhenol etherPyrimidineSecondary alcoholSecondary amineTertiary aliphatic amineTertiary amine eg`ZDD@BEGOMfi`I@RPrJJIJZEIYQIYISJLRVNEUPPT@AP@UUTA@LP@@ FAP [H][C@@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC=C3F)=C2)C=C1)CN(C)C InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1 ZVSBKYYVBCKDBO-HNNXBMFYSA-N C21H23F2N5O2 14.080721046854752 11.326036805905614 8.697668829975262 82.54 111.19929999999998 !Bg~w@h`BmvH[]}mpJH@hc}`BH@hc}`C~_x`BbOvHX`B vzMQvQrsUStYvwcI0YGNgdh4J63dZ408d8420G0106N#4G0N#B2V06J0202%J!8#F08!V% DB08071 (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine small molecule 259.4296 solid Probable L-lysine-epsilon aminotransferase BE0004153 Mycobacterium tuberculosis Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P63509 Probable L-lysine-epsilon aminotransferase Mycobacterium tuberculosis bindingcatalytic activityvitamin bindingpyridoxal phosphate bindingtransferase activitytransferase activity, transferring nitrogenous groupstransaminase activity Amino acid transport and metabolism L-lysine + 2-oxoglutarate = 2-aminoadipate 6- semialdehyde + L-glutamate 4693712199444542L18 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organonitrogen compounds Amines Aralkylamines This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Aralkylamines Azacyclic compoundsBenzene and substituted derivativesHydrocarbon derivativesPiperidinesTrialkylamines AralkylamineAromatic heteromonocyclic compoundAzacycleBenzenoidHydrocarbon derivativeMonocyclic benzene moietyOrganoheterocyclic compoundPiperidineTertiary aliphatic amineTertiary amine fle`@@@YIEEdXmELdsdTuUUUP@QbE@bMD@@ L18 [H][C@](C)(C[C@@]([H])(C)C1=CC=CC=C1)C[C@]1([H])CCCCN1C InChI=1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1 UEEAJOUBQAEABH-JZXOWHBKSA-N C18H29N 10.020002831599337 3.24 84.06809999999999 !Bg~wXc}g~w@oybGw~@OympJH@k]}`C~@OympJH@k]}mwvw@k]}mpJw__ympJw_[\Bg| ;UfUOv3qb05aHAm8!2S1FcV2010c2034V50Y0250F020V432k04I48F!GBVFF8F!V04!2022V110X4GF DB07501 (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL small molecule 458.352 solid Cyclin-dependent kinase 2 BE0001072 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P24941 Cyclin-dependent kinase 2 Human centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cycle Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity). 44595899443972393438BWP PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenol ethers This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol ethers 1,2-aminoalcoholsAlkyl aryl ethersAminopyrimidines and derivativesAryl bromidesAzacyclic compoundsHalopyrimidinesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsOrganobromidesSecondary alcoholsSecondary aminesTrialkylamines 1,2-aminoalcoholAlcoholAlkyl aryl etherAmineAminopyrimidineAromatic heteromonocyclic compoundAryl bromideAryl halideAzacycleEtherHalopyrimidineHeteroaromatic compoundHydrocarbon derivativeImidolactamOrganobromideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPhenol etherPyrimidineSecondary alcoholSecondary amineTertiary aliphatic amineTertiary amine fkhb@BTYI]Q`qDfYWYUg_Umf\]GIXBB``@@jjhBGR@@ BWP [H][C@@](O)(COC1=CC=C(NC2=NC(NC3=CC=CC=C3)=C(Br)C=N2)C=C1)CN(C)C InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1 MEIJADBULOETOV-KRWDZBQOSA-N C21H24BrN5O2 14.25906826958068 13.6266986621252 8.69862351086256 82.54 118.02180000000003 !BFfC_fRnDpJYeGqi`FfATn}~YpJ[@ifT_UKlZXA}eKF_@ilBfmpK~_uMgFf@XT{]}mwt@a`lg| neuromuscular junctionnucleotide-activated protein kinase complexneuron projectioncAMP-dependent protein kinase complexcentrosomeGolgi apparatusciliary basecytosolsperm midpieceextracellular exosomecalcium channel complexmitochondrionmotile ciliumnucleoplasmplasma membrane raftperinuclear region of cytoplasmprotein kinase A regulatory subunit bindingprotein kinase bindingcAMP-dependent protein kinase activityubiquitin protein ligase bindingprotein serine/threonine/tyrosine kinase activityATP bindingprotein autophosphorylationcell communication by electrical coupling involved in cardiac conductionepidermal growth factor receptor signaling pathwayintracellular signal transductiongluconeogenesisregulation of bicellular tight junction assemblyinnate immune responseregulation of cardiac muscle contractioncellular response to epinephrine stimulusmesoderm formationcalcium-mediated signaling using intracellular calcium sourcetransmembrane transportregulation of protein bindingpeptidyl-threonine phosphorylationtriglyceride catabolic processfibroblast growth factor receptor signaling pathwaynegative regulation of meiotic cell cyclesmall molecule metabolic processcellular response to glucagon stimulusneurotrophin TRK receptor signaling pathwayregulation of ryanodine-sensitive calcium-release channel activityG2/M transition of mitotic cell cyclerenal water homeostasisregulation of cellular respirationprotein phosphorylationcellular response to glucose stimulusmitotic cell cyclewater transportstimulatory C-type lectin receptor signaling pathwaysperm capacitationorganelle organizationcellular response to parathyroid hormone stimuluscarbohydrate metabolic processneural tube closureregulation of osteoblast differentiationregulation of protein processingenergy reserve metabolic processsignal transductionnegative regulation of smoothened signaling pathway involved in dorsal/ventral neural tube patterningglucose metabolic processpeptidyl-serine phosphorylationregulation of proteasomal protein catabolic processregulation of insulin secretionpositive regulation of cell cycle arrestactivation of phospholipase C activityregulation of synaptic transmission, glutamatergiccytosolic calcium ion homeostasisblood coagulationregulation of heart ratepositive regulation of protein export from nucleusactivation of protein kinase A activityregulation of cardiac muscle contraction by regulation of the release of sequestered calcium ionpositive regulation of cell proliferation Ubiquitin protein ligase binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation. 46937040994434482PY PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Benzopyrazoles Indazoles This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Indazoles Alkyl aryl ethersAzacyclic compoundsBenzenoidsHeteroaromatic compoundsHydrocarbon derivativesIminesIndoles and derivativesMonoalkylaminesPropargyl-type 1,3-dipolar organic compoundsPyrazolesPyridines and derivatives Alkyl aryl etherAmineAromatic heteropolycyclic compoundAzacycleAzoleBenzenoidBenzopyrazoleEtherHeteroaromatic compoundHydrocarbon derivativeImineIndazoleIndole or derivativesOrganic 1,3-dipolar compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePropargyl-type 1,3-dipolar organic compoundPyrazolePyridine ekhZH@@FAJem`DieVWyeY[]^EDfbjicemjBBb`XJRZXIdJJBb@@ 2PY [H][C@@](N)(COC1=CC(=CN=C1)C1=CC2=C(NN=C2)C=C1)CC1=C2C=CC=C[C@@]2([H])N=C1 InChI=1S/C23H21N5O/c24-19(8-17-11-26-23-4-2-1-3-21(17)23)14-29-20-9-16(10-25-13-20)15-5-6-22-18(7-15)12-27-28-22/h1-7,9-13,19,23H,8,14,24H2,(H,27,28)/t19-,23+/m0/s1 CAASENZOSQYNPX-WMZHIEFXSA-N C23H21N5O 15.203374692670895 13.415013242306507 9.496055706249194 89.17999999999999 116.37060000000001 !B`Bw_[\Bb@K~_x@`BH_[]}b@JH@oybGw~@K_}bOvH@hc|g~_x@XFVH_V@ZKA`ZGp ;UAIsn9e6F4q3DmNVWXO0m0VF1G2W0VLHV54X03VFO6GK04@0V46V4dF0112n!1020Z0602Z8%1W0kk DB08568 (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE small molecule 358.4363 solid cAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha BE0003761BE0003762 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P17612P61925 cAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha 19p13.18q21.12 HumanHuman nucleusneuromuscular junctionnucleotide-activated protein kinase complexneuron projectioncAMP-dependent protein kinase complexcentrosomeGolgi apparatusciliary basecytosolsperm midpieceextracellular exosomecalcium channel complexmitochondrionmotile ciliumnucleoplasmplasma membrane raftperinuclear region of cytoplasmprotein kinase A regulatory subunit bindingprotein kinase bindingcAMP-dependent protein kinase activityubiquitin protein ligase bindingprotein serine/threonine/tyrosine kinase activityATP bindingprotein autophosphorylationcell communication by electrical coupling involved in cardiac conductionepidermal growth factor receptor signaling pathwayintracellular signal transductiongluconeogenesisregulation of bicellular tight junction assemblyinnate immune responseregulation of cardiac muscle contractioncellular response to epinephrine stimulusmesoderm formationcalcium-mediated signaling using intracellular calcium sourcetransmembrane transportregulation of protein bindingpeptidyl-threonine phosphorylationtriglyceride catabolic processfibroblast growth factor receptor signaling pathwaynegative regulation of meiotic cell cyclesmall molecule metabolic processcellular response to glucagon stimulusneurotrophin TRK receptor signaling pathwayregulation of ryanodine-sensitive calcium-release channel activityG2/M transition of mitotic cell cyclerenal water homeostasisregulation of cellular respirationprotein phosphorylationcellular response to glucose stimulusmitotic cell cyclewater transportstimulatory C-type lectin receptor signaling pathwaysperm capacitationorganelle organizationcellular response to parathyroid hormone stimuluscarbohydrate metabolic processneural tube closureregulation of osteoblast differentiationregulation of protein processingenergy reserve metabolic processsignal transductionnegative regulation of smoothened signaling pathway involved in dorsal/ventral neural tube patterningglucose metabolic processpeptidyl-serine phosphorylationregulation of proteasomal protein catabolic processregulation of insulin secretionpositive regulation of cell cycle arrestactivation of phospholipase C activityregulation of synaptic transmission, glutamatergiccytosolic calcium ion homeostasisblood coagulationregulation of heart ratepositive regulation of protein export from nucleusactivation of protein kinase A activityregulation of cardiac muscle contraction by regulation of the release of sequestered calcium ionpositive regulation of cell proliferationcytoplasmnucleuscAMP-dependent protein kinase inhibitor activityprotein kinase A catalytic subunit bindingnegative regulation of transcription from RNA polymerase II promoternegative regulation of cAMP-dependent protein kinase activitynegative regulation of protein import into nucleusregulation of G2/M transition of mitotic cell cycle Ubiquitin protein ligase bindingProtein kinase a catalytic subunit binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation.Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains. 11314340994450399489307SS3 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Amphetamines and derivatives Alkyl aryl ethersAralkylaminesAzacyclic compoundsHeteroaromatic compoundsHydrocarbon derivativesIndazolesMonoalkylaminesPyrazolesPyridines and derivatives Alkyl aryl etherAmineAmphetamine or derivativesAralkylamineAromatic heteropolycyclic compoundAzacycleAzoleBenzopyrazoleEtherHeteroaromatic compoundHydrocarbon derivativeIndazoleOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePyrazolePyridine fmoI@@FBGLBTrkK|rjwmqRZezN]AAQP@@DS@TJD@@ SS3 [H][C@@](N)(COC1=CC(=CN=C1)C1=CC=C2NN=C(C)C2=C1)CC1=CC=CC=C1 InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1 BPNUQXPIQBZCMR-IBGZPJMESA-N C22H22N4O 14.173014537899384 9.285642039559258 76.82 107.0947 !B_{}mvH@hahANs]A}mz[@aBnDUG~XAi`FgvwaBl zvyziixMhP@a11EaYBodVP40KFNaNf#HFVKJa!8k1Lo0Z0@10104Jk10Z14f10G82W!J0201!6#a0IV DB06980 (2S)-2-(1H-indol-3-yl)hexanoic acid small molecule 231.2903 solid S-phase kinase-associated protein 1 BE0003767 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P63208 S-phase kinase-associated protein 1 5q31 Human cytosolCul7-RING ubiquitin ligase complexextracellular exosomeSCF ubiquitin ligase complexnucleoplasmubiquitin-protein transferase activityinnate immune responseSCF-dependent proteasomal ubiquitin-dependent protein catabolic processNIK/NF-kappaB signalingtoll-like receptor 5 signaling pathwayFc-epsilon receptor signaling pathwaypositive regulation of ubiquitin-protein ligase activity involved in regulation of mitotic cell cycle transitiontoll-like receptor 9 signaling pathwaystimulatory C-type lectin receptor signaling pathwayregulation of ubiquitin-protein ligase activity involved in mitotic cell cycletoll-like receptor signaling pathwaycircadian rhythmtumor necrosis factor-mediated signaling pathwaytoll-like receptor TLR1G2/M transition of mitotic cell cycleMyD88-dependent toll-like receptor signaling pathwaytoll-like receptor TLR6mitotic cell cycleMyD88-independent toll-like receptor signaling pathwayTRIF-dependent toll-like receptor signaling pathwayG1/S transition of mitotic cell cyclestress-activated MAPK cascadeprotein ubiquitinationT cell receptor signaling pathwaytoll-like receptor 10 signaling pathwayNotch signaling pathwaytoll-like receptor 2 signaling pathwayviral processtoll-like receptor 3 signaling pathwayhistone H2A monoubiquitinationanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processtoll-like receptor 4 signaling pathway Ubiquitin-protein transferase activity Essential component of the SCF (SKP1-CUL1-F-box protein) ubiquitin ligase complex, which mediates the ubiquitination of proteins involved in cell cycle progression, signal transduction and transcription. In the SCF complex, serves as an adapter that links the F-box protein to CUL1. The functional specificity of the SCF complex depends on the F-box protein as substrate recognition component. SCF(BTRC) and SCF(FBXW11) direct ubiquitination of CTNNB1 and participate in Wnt signaling. SCF(FBXW11) directs ubiquitination of phosphorylated NFKBIA. SCF(BTRC) directs ubiquitination of NFKBIB, NFKBIE, ATF4, SMAD3, SMAD4, CDC25A, FBXO5, CEP68 and probably NFKB2 (PubMed:25704143). SCF(SKP2) directs ubiquitination of phosphorylated CDKN1B/p27kip and is involved in regulation of G1/S transition. SCF(SKP2) directs ubiquitination of ORC1, CDT1, RBL2, ELF4, CDKN1A, RAG2, FOXO1A, and probably MYC and TAL1. SCF(FBXW7) directs ubiquitination of cyclin E, NOTCH1 released notch intracellular domain (NICD), and probably PSEN1. SCF(FBXW2) directs ubiquitination of GCM1. SCF(FBXO32) directs ubiquitination of MYOD1. SCF(FBXO7) directs ubiquitination of BIRC2 and DLGAP5. SCF(FBXO33) directs ubiquitination of YBX1. SCF(FBXO11) directs ubiquitination of BCL6 and DTL but does not seem to direct ubiquitination of TP53. SCF(BTRC) mediates the ubiquitination of NFKBIA at 'Lys-21' and 'Lys-22'; the degradation frees the associated NFKB1-RELA dimer to translocate into the nucleus and to activate transcription. SCF(CCNF) directs ubiquitination of CCP110. SCF(FBXL3) and SCF(FBXL21) direct ubiquitination of CRY1 and CRY2. SCF(FBXO9) directs ubiquitination of TTI1 and TELO2. SCF(FBXO10) directs ubiquitination of BCL2. 24768549994434512S2 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Indole-3-acetic acid derivatives Amino fatty acidsAzacyclic compoundsBenzenoidsCarbonyl compoundsCarboxylic acidsHeteroaromatic compoundsHeterocyclic fatty acidsHydrocarbon derivativesIndolesMedium-chain fatty acidsMonocarboxylic acids and derivativesOrganonitrogen compoundsSubstituted pyrroles Amino fatty acidAromatic heteropolycyclic compoundAzacycleBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeFatty acidFatty acylHeteroaromatic compoundHeterocyclic fatty acidHydrocarbon derivativeIndoleIndole-3-acetic acid derivativeMedium-chain fatty acidMonocarboxylic acid or derivativesOrganonitrogen compoundOrganooxygen compoundPyrroleSubstituted pyrrole fhi``@M@PdwLlj{KS`mULEADPpP@ 2S2 [H][C@@](CCCC)(C(O)=O)C1=CNC2=C1C=CC=C2 InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1 RCBHCHBXRBYJGU-NSHDSACASA-N C14H17NO2 16.145895639295713 4.816592536708963 53.089999999999996 66.82960000000001 !Bmrw_x@bOrwMCMShBwURDFa@ik_|pIg@fQh_ zvyzDatMdP@a01EaYBkdVP40GFNaNf#HFVK4a!8k16o0Z0@10104Jk10Z14f10G82W!J0201!6#a0IV DB06981 (2S)-2-(1H-indol-3-yl)pentanoic acid small molecule 217.2637 solid S-phase kinase-associated protein 1 BE0003767 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P63208 S-phase kinase-associated protein 1 5q31 Human cytosolCul7-RING ubiquitin ligase complexextracellular exosomeSCF ubiquitin ligase complexnucleoplasmubiquitin-protein transferase activityinnate immune responseSCF-dependent proteasomal ubiquitin-dependent protein catabolic processNIK/NF-kappaB signalingtoll-like receptor 5 signaling pathwayFc-epsilon receptor signaling pathwaypositive regulation of ubiquitin-protein ligase activity involved in regulation of mitotic cell cycle transitiontoll-like receptor 9 signaling pathwaystimulatory C-type lectin receptor signaling pathwayregulation of ubiquitin-protein ligase activity involved in mitotic cell cycletoll-like receptor signaling pathwaycircadian rhythmtumor necrosis factor-mediated signaling pathwaytoll-like receptor TLR1G2/M transition of mitotic cell cycleMyD88-dependent toll-like receptor signaling pathwaytoll-like receptor TLR6mitotic cell cycleMyD88-independent toll-like receptor signaling pathwayTRIF-dependent toll-like receptor signaling pathwayG1/S transition of mitotic cell cyclestress-activated MAPK cascadeprotein ubiquitinationT cell receptor signaling pathwaytoll-like receptor 10 signaling pathwayNotch signaling pathwaytoll-like receptor 2 signaling pathwayviral processtoll-like receptor 3 signaling pathwayhistone H2A monoubiquitinationanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processtoll-like receptor 4 signaling pathway Ubiquitin-protein transferase activity Essential component of the SCF (SKP1-CUL1-F-box protein) ubiquitin ligase complex, which mediates the ubiquitination of proteins involved in cell cycle progression, signal transduction and transcription. In the SCF complex, serves as an adapter that links the F-box protein to CUL1. The functional specificity of the SCF complex depends on the F-box protein as substrate recognition component. SCF(BTRC) and SCF(FBXW11) direct ubiquitination of CTNNB1 and participate in Wnt signaling. SCF(FBXW11) directs ubiquitination of phosphorylated NFKBIA. SCF(BTRC) directs ubiquitination of NFKBIB, NFKBIE, ATF4, SMAD3, SMAD4, CDC25A, FBXO5, CEP68 and probably NFKB2 (PubMed:25704143). SCF(SKP2) directs ubiquitination of phosphorylated CDKN1B/p27kip and is involved in regulation of G1/S transition. SCF(SKP2) directs ubiquitination of ORC1, CDT1, RBL2, ELF4, CDKN1A, RAG2, FOXO1A, and probably MYC and TAL1. SCF(FBXW7) directs ubiquitination of cyclin E, NOTCH1 released notch intracellular domain (NICD), and probably PSEN1. SCF(FBXW2) directs ubiquitination of GCM1. SCF(FBXO32) directs ubiquitination of MYOD1. SCF(FBXO7) directs ubiquitination of BIRC2 and DLGAP5. SCF(FBXO33) directs ubiquitination of YBX1. SCF(FBXO11) directs ubiquitination of BCL6 and DTL but does not seem to direct ubiquitination of TP53. SCF(BTRC) mediates the ubiquitination of NFKBIA at 'Lys-21' and 'Lys-22'; the degradation frees the associated NFKB1-RELA dimer to translocate into the nucleus and to activate transcription. SCF(CCNF) directs ubiquitination of CCP110. SCF(FBXL3) and SCF(FBXL21) direct ubiquitination of CRY1 and CRY2. SCF(FBXO9) directs ubiquitination of TTI1 and TELO2. SCF(FBXO10) directs ubiquitination of BCL2. 24768551994434522S3 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Indole-3-acetic acid derivatives Azacyclic compoundsBenzenoidsCarbonyl compoundsCarboxylic acidsHeteroaromatic compoundsHydrocarbon derivativesIndolesMonocarboxylic acids and derivativesOrganonitrogen compoundsSubstituted pyrroles Aromatic heteropolycyclic compoundAzacycleBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeHeteroaromatic compoundHydrocarbon derivativeIndoleIndole-3-acetic acid derivativeMonocarboxylic acid or derivativesOrganonitrogen compoundOrganooxygen compoundPyrroleSubstituted pyrrole f`q``@M@QdTtTRbRQeiwfjfB`Ha``@ 2S3 [H][C@@](CCC)(C(O)=O)C1=CNC2=CC=CC=C12 InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1 QRCBLBWFQJDFJQ-JTQLQIEISA-N C13H15NO2 16.14589757109843 4.774806059933599 53.089999999999996 62.228600000000014 !BbOw~_x`BbOvHX`Bg|XTv]SYQ|_Fah_nrnYpEMgim|_Fa|Zf\BYp@ zrztzlOztJ7wWHAEUw9k2OPPVB0FAW6@46fX70Xe1PZF1kGV03KZWc16B8VW15W01X5CX025148d81F6102410 DB08236 (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one small molecule 384.675 solid Actin-related protein 2/3 complex subunit 1BActin-related protein 2Actin-related protein 3Actin-related protein 2/3 complex subunit 2Actin-related protein 2/3 complex subunit 3Actin-related protein 2/3 complex subunit 4Actin-related protein 2/3 complex subunit 5 BE0004249BE0004250BE0004251BE0004252BE0004253BE0004254BE0004255 HumanHumanHumanHumanHumanHumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235105922351059223510592235105922351059223510592235 O15143P61160P61158O15144O15145P59998O15511 Actin-related protein 2/3 complex subunit 1BActin-related protein 2Actin-related protein 3Actin-related protein 2/3 complex subunit 2Actin-related protein 2/3 complex subunit 3Actin-related protein 2/3 complex subunit 4Actin-related protein 2/3 complex subunit 5 7q22.12p142q14.12q36.112q24.113p25.31q25.3 HumanHumanHumanHumanHumanHumanHuman focal adhesionArp2/3 protein complexactin cytoskeletoncytosolextracellular exosomestructural constituent of cytoskeletonephrin receptor signaling pathwaysmall GTPase mediated signal transductionArp2/3 complex-mediated actin nucleationaxon guidanceFc-gamma receptor signaling pathway involved in phagocytosisinnate immune responsemovement of cell or subcellular componentcytoplasmmembranefocal adhesioncell projectionactin cytoskeletoncytosolactin capextracellular exosomeArp2/3 protein complexATP bindingstructural constituent of cytoskeletonFc-gamma receptor signaling pathway involved in phagocytosisasymmetric cell divisioninnate immune responsemeiotic chromosome movement towards spindle polemovement of cell or subcellular componentmeiotic cytokinesisspindle localizationcytoplasmic transportsmall GTPase mediated signal transductionephrin receptor signaling pathwaycilium assemblyestablishment or maintenance of cell polarityaxon guidanceArp2/3 complex-mediated actin nucleationmembranefocal adhesioncell-cell junctionactin cytoskeletonlamellipodiumbrush bordercytosolextracellular exosomeArp2/3 protein complexATP bindingstructural constituent of cytoskeletoninnate immune responseasymmetric cell divisionmovement of cell or subcellular componentmeiotic chromosome movement towards spindle polemeiotic cytokinesisspindle localizationsmall GTPase mediated signal transductionephrin receptor signaling pathwayestablishment or maintenance of cell polaritycilium morphogenesisaxon guidanceFc-gamma receptor signaling pathway involved in phagocytosisArp2/3 complex-mediated actin nucleationArp2/3 protein complexcytoplasmsynapseplasma membraneneuron projectionendosomeactin cytoskeletonfocal adhesionGolgi apparatuscytosolcell leading edgeextracellular exosomestructural constituent of cytoskeletonFc-gamma receptor signaling pathway involved in phagocytosisinnate immune responseArp2/3 complex-mediated actin nucleationsmall GTPase mediated signal transductionmovement of cell or subcellular componentephrin receptor signaling pathwaypositive regulation of substrate adhesion-dependent cell spreadingaxon guidancepositive regulation of lamellipodium assemblyfocal adhesionmembranelamellipodiumactin cytoskeletonArp2/3 protein complexcytosolextracellular exosomestructural constituent of cytoskeletonmovement of cell or subcellular componentephrin receptor signaling pathwaysmall GTPase mediated signal transductionArp2/3 complex-mediated actin nucleationaxon guidanceFc-gamma receptor signaling pathway involved in phagocytosisinnate immune responsecell projectionArp2/3 protein complexcytosolextracellular exosomestructural constituent of cytoskeletonenzyme bindingephrin receptor signaling pathwaysmall GTPase mediated signal transductionactin nucleationArp2/3 complex-mediated actin nucleationactin filament polymerizationaxon guidanceFc-gamma receptor signaling pathway involved in phagocytosisinnate immune responsecytoplasmfocal adhesionactin cytoskeletoncell projectioncytosolArp2/3 protein complexextracellular exosomestructural constituent of cytoskeletonFc-gamma receptor signaling pathway involved in phagocytosisinnate immune responsemovement of cell or subcellular componentsmall GTPase mediated signal transductionephrin receptor signaling pathwayArp2/3 complex-mediated actin nucleationactin cytoskeleton organizationaxon guidancecell migration Structural constituent of cytoskeletonStructural constituent of cytoskeletonStructural constituent of cytoskeletonStructural constituent of cytoskeletonStructural constituent of cytoskeletonStructural constituent of cytoskeletonStructural constituent of cytoskeleton Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks.Functions as ATP-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks. Seems to contact the pointed end of the daughter actin filament.Functions as ATP-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks. Seems to contact the pointed end of the daughter actin filament. Plays a role in ciliogenesis.Functions as actin-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks. Seems to contact the mother actin filament.Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks.Functions as actin-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks. Seems to contact the mother actin filament.Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks. 4412961299444707N24 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenols and derivatives This compound belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring. P-chlorophenols Aryl bromidesAryl chloridesAzacyclic compoundsBromobenzenesCarbonyl compoundsChlorobenzenesDialkylthioethersHydrocarbon derivativesLactamsOrganobromidesOrganochloridesTertiary aminesTertiary carboxylic acid amidesThiazolidines 4-chlorophenolAmineAromatic heteromonocyclic compoundAryl bromideAryl chlorideAryl halideAzacycleBromobenzeneCarbonyl groupCarboxamide groupCarboxylic acid derivativeChlorobenzeneDialkylthioetherHalobenzeneHydrocarbon derivativeLactamOrganobromideOrganochlorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundTertiary amineTertiary carboxylic acid amideThiazolidineThioether fj}`c@I^BCDDDEbLbbRabTtRbJhqQdy`@jjA`HbGJ@@ N24 [H][C@]1(SCC(=O)N1C1=CC(Cl)=CC=C1O)C1=CC=CC(Br)=C1 InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1 KEGQNJITMFBVAC-HNNXBMFYSA-N C15H11BrClNO2S 17.60830294454266 8.110443402387439 -6.1943934949170805 40.540000000000006 88.5478 !BsF_SFF_SFLpoLeAMY}Mq@AcLKsHN_qcLKsIPSV_SY}LXs@yKsHN_uAMTDugtpyCg|oL` =yzrzMrgAfzXb5RXo9Oma7cZ5V0566!64b1O4mF0d1VFO4V1Z0B0k0_J4X!k01V02411020@F60Wr4v0 DB07182 (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID small molecule 389.3853 solid Carboxypeptidase B BE0003257 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P15086 Carboxypeptidase B 3q24 Human extracellular spacezinc ion bindingcarboxypeptidase activitymetallocarboxypeptidase activityproteolysis Zinc ion binding 2365350099443653606 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetic acid derivatives This compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic acid derivatives Carbonyl compoundsCarboximidamidesCarboxylic acidsGuanidinesHydrocarbon derivativesIminesMonocarboxylic acids and derivativesOrganophosphorus compounds Aromatic homomonocyclic compoundCarbonyl groupCarboximidamideCarboxylic acidCarboxylic acid derivativeGuanidineHydrocarbon derivativeImineMonocarboxylic acid or derivativesOrganonitrogen compoundOrganooxygen compoundOrganophosphorus compoundPhenylacetate fmgpR@LsWAAk@|LddJTRbbRLTrVtBUhvjj`Z@HBFA@JJT@@ 606 [H][C@@](C[P@](O)(=O)CCCC1=CC=CC=C1)(C(O)=O)C1=CC(NC(N)=N)=CC=C1 InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1 HFRHWTYCVGKGIE-KRWDZBQOSA-N C19H24N3O4P 4.430873879648617 1.8999628108575513 10.281719866840001 136.5 116.48880000000001 !Bmw~_{\Bmwvw[\Bmww~_{\BmvH[]}g~_xa}g|XTv]SYQ|ZGp vPPI238I8!k0480F8FWV80V04FV!A!MF05%F84W0V02#204FF801!F03F2V024!40GNFV01W0kV DB07858 (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE small molecule 297.782 solid cAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha BE0003761BE0003762 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P17612P61925 cAMP-dependent protein kinase catalytic subunit alphacAMP-dependent protein kinase inhibitor alpha 19p13.18q21.12 HumanHuman nucleusneuromuscular junctionnucleotide-activated protein kinase complexneuron projectioncAMP-dependent protein kinase complexcentrosomeGolgi apparatusciliary basecytosolsperm midpieceextracellular exosomecalcium channel complexmitochondrionmotile ciliumnucleoplasmplasma membrane raftperinuclear region of cytoplasmprotein kinase A regulatory subunit bindingprotein kinase bindingcAMP-dependent protein kinase activityubiquitin protein ligase bindingprotein serine/threonine/tyrosine kinase activityATP bindingprotein autophosphorylationcell communication by electrical coupling involved in cardiac conductionepidermal growth factor receptor signaling pathwayintracellular signal transductiongluconeogenesisregulation of bicellular tight junction assemblyinnate immune responseregulation of cardiac muscle contractioncellular response to epinephrine stimulusmesoderm formationcalcium-mediated signaling using intracellular calcium sourcetransmembrane transportregulation of protein bindingpeptidyl-threonine phosphorylationtriglyceride catabolic processfibroblast growth factor receptor signaling pathwaynegative regulation of meiotic cell cyclesmall molecule metabolic processcellular response to glucagon stimulusneurotrophin TRK receptor signaling pathwayregulation of ryanodine-sensitive calcium-release channel activityG2/M transition of mitotic cell cyclerenal water homeostasisregulation of cellular respirationprotein phosphorylationcellular response to glucose stimulusmitotic cell cyclewater transportstimulatory C-type lectin receptor signaling pathwaysperm capacitationorganelle organizationcellular response to parathyroid hormone stimuluscarbohydrate metabolic processneural tube closureregulation of osteoblast differentiationregulation of protein processingenergy reserve metabolic processsignal transductionnegative regulation of smoothened signaling pathway involved in dorsal/ventral neural tube patterningglucose metabolic processpeptidyl-serine phosphorylationregulation of proteasomal protein catabolic processregulation of insulin secretionpositive regulation of cell cycle arrestactivation of phospholipase C activityregulation of synaptic transmission, glutamatergiccytosolic calcium ion homeostasisblood coagulationregulation of heart ratepositive regulation of protein export from nucleusactivation of protein kinase A activityregulation of cardiac muscle contraction by regulation of the release of sequestered calcium ionpositive regulation of cell proliferationcytoplasmnucleuscAMP-dependent protein kinase inhibitor activityprotein kinase A catalytic subunit bindingnegative regulation of transcription from RNA polymerase II promoternegative regulation of cAMP-dependent protein kinase activitynegative regulation of protein import into nucleusregulation of G2/M transition of mitotic cell cycle Ubiquitin protein ligase bindingProtein kinase a catalytic subunit binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation.Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains. 156029839944432913078463GVO PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Diphenylmethanes AralkylaminesAromatic monoterpenoidsAryl chloridesAzacyclic compoundsChlorobenzenesHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesMonocyclic monoterpenoidsOrganochloridesPhenylpropylaminesPhenylpyrazoles AmineAralkylamineAromatic heteromonocyclic compoundAromatic monoterpenoidAryl chlorideAryl halideAzacycleAzoleChlorobenzeneDiphenylmethaneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeMonocyclic monoterpenoidMonoterpenoidOrganochlorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundP-cymenePhenylpropylaminePhenylpyrazolePrimary aliphatic aminePrimary aminePyrazole fj}pB@CYJBHRYWYe_YZL]{IX@J``JVBar`@ GVN [H][C@](CN)(C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C1=CNN=C1 InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1 HWVGILTYGZFGLR-QGZVFWFLSA-N C17H16ClN3 14.632422749482359 9.680612066820293 54.7 87.4814 !Bmwvw@oymwvw__ymwvw@ox@mwvw@h`BmpJw__x@mpJw@ox@ :trBqsr8eDoZWEcnVVZVD201V9LGV@244!V46k21k!FF0184F1VF04!Z!@!@&12280401!6030 DB08760 (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid small molecule 276.715 solid Peroxisome proliferator-activated receptor gamma BE0000215 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P37231 Peroxisome proliferator-activated receptor gamma 3p25 Human RNA polymerase II transcription factor complexGolgi apparatusintracellular membrane-bounded organellecytosolnucleusnucleoplasmperinuclear region of cytoplasmtranscription regulatory region DNA bindingenzyme bindingdrug bindingzinc ion bindingtranscription factor activity, sequence-specific DNA bindingactivating transcription factor bindingalpha-actinin bindingprostaglandin receptor activityarachidonic acid bindingretinoid X receptor bindingsteroid hormone receptor activityDNA bindingligand-dependent nuclear receptor transcription coactivator activityRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingcore promoter sequence-specific DNA bindingchromatin bindingRNA polymerase II regulatory region DNA bindingtranscriptional activator activity, RNA polymerase II transcription regulatory region sequence-specific bindingregulation of cholesterol transporter activityresponse to estrogencell maturationnegative regulation of interferon-gamma-mediated signaling pathwayinnate immune responsediet induced thermogenesisperoxisome proliferator activated receptor signaling pathwayresponse to metforminnegative regulation of transcription from RNA polymerase II promoterpositive regulation of sequence-specific DNA binding transcription factor activityfatty acid oxidationregulation of blood pressurenegative regulation of receptor biosynthetic processcellular response to retinoic acidresponse to coldnegative regulation of smooth muscle cell proliferationcellular response to insulin stimulusresponse to diureticresponse to vitamin Anegative regulation of sequestering of triglyceridecellular response to vitamin Enegative regulation of cell growthresponse to lipidnegative regulation of cholesterol storagelong-chain fatty acid transportgene expressionactivation of cysteine-type endopeptidase activity involved in apoptotic processwhite fat cell differentiationpositive regulation of transcription, DNA-templatedepithelial cell differentiationsignal transductionnegative regulation of macrophage derived foam cell differentiationtranscription initiation from RNA polymerase II promotercell fate commitmentresponse to low-density lipoprotein particleresponse to caffeineplacenta developmentpositive regulation of phagocytosis, engulfmentheart developmentpositive regulation of fat cell differentiationresponse to starvationregulation of transcription involved in cell fate commitmentresponse to retinoic acidregulation of circadian rhythmnegative regulation of collagen biosynthetic processpositive regulation of transcription from RNA polymerase II promotermonocyte differentiationresponse to immobilization stressnegative regulation of acute inflammatory responsecellular response to hyperoxiaorgan regenerationnegative regulation of pancreatic stellate cell proliferationlipid metabolic processpositive regulation of oligodendrocyte differentiationglucose homeostasiscellular response to prostaglandin E stimulusnegative regulation of telomerase activityG-protein coupled receptor signaling pathwaylipoprotein transportresponse to mechanical stimulusnegative regulation of transcription, DNA-templatedlipid homeostasispositive regulation of fatty acid oxidationcellular response to lithium ionrhythmic processresponse to nutrientbrown fat cell differentiationlow-density lipoprotein particle receptor biosynthetic process Zinc ion binding Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE) and modulates the transcription of its target genes, such as acyl-CoA oxidase. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis. ARF6 acts as a key regulator of the tissue-specific adipocyte P2 (aP2) enhancer. Acts as a critical regulator of gut homeostasis by suppressing NF-kappa-B-mediated proinflammatory responses. Plays a role in the regulation of cardiovascular circadian rhythms by regulating the transcription of ARNTL/BMAL1 in the blood vessels (By similarity). 11460087994452319634928YRG PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Phenoxyacetic acid derivatives Alkyl aryl ethersAryl chloridesCarbonyl compoundsCarboxylic acidsChlorobenzenesHydrocarbon derivativesMonocarboxylic acids and derivativesOrganochloridesPhenol ethersPhenylpropanoic acids 3-phenylpropanoic-acidAlkyl aryl etherAromatic homomonocyclic compoundAryl chlorideAryl halideCarbonyl groupCarboxylic acidCarboxylic acid derivativeChlorobenzeneEtherHalobenzeneHydrocarbon derivativeMonocarboxylic acid or derivativesOrganochlorideOrganohalogen compoundOrganooxygen compoundPhenol etherPhenoxyacetate fleAb@NZLBHrJIKIQQFIJcHi`@jf`@B@j@@ YRG [H][C@@](CC1=CC=CC=C1)(OC1=CC=C(Cl)C=C1)C(O)=O InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1 CPBLTMSKPQDJPW-AWEZNQCLSA-N C15H13ClO3 3.6638170107334007 -4.907584695309134 46.53 72.52350000000003 !Bb@K~@Hc}b@K~_x@mwvH@k\Bg~w@ox@`Bw[]}mpJwOx@mp :trBqsr8eDoZWEcnVVZVD201V9LGV9244!V46k21k!FF0184F1VF0408Z!@F08&1X280401!6030 DB07842 (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid small molecule 270.323 solid Peroxisome proliferator-activated receptor gamma BE0000215 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P37231 Peroxisome proliferator-activated receptor gamma 3p25 Human RNA polymerase II transcription factor complexGolgi apparatusintracellular membrane-bounded organellecytosolnucleusnucleoplasmperinuclear region of cytoplasmtranscription regulatory region DNA bindingenzyme bindingdrug bindingzinc ion bindingtranscription factor activity, sequence-specific DNA bindingactivating transcription factor bindingalpha-actinin bindingprostaglandin receptor activityarachidonic acid bindingretinoid X receptor bindingsteroid hormone receptor activityDNA bindingligand-dependent nuclear receptor transcription coactivator activityRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingcore promoter sequence-specific DNA bindingchromatin bindingRNA polymerase II regulatory region DNA bindingtranscriptional activator activity, RNA polymerase II transcription regulatory region sequence-specific bindingregulation of cholesterol transporter activityresponse to estrogencell maturationnegative regulation of interferon-gamma-mediated signaling pathwayinnate immune responsediet induced thermogenesisperoxisome proliferator activated receptor signaling pathwayresponse to metforminnegative regulation of transcription from RNA polymerase II promoterpositive regulation of sequence-specific DNA binding transcription factor activityfatty acid oxidationregulation of blood pressurenegative regulation of receptor biosynthetic processcellular response to retinoic acidresponse to coldnegative regulation of smooth muscle cell proliferationcellular response to insulin stimulusresponse to diureticresponse to vitamin Anegative regulation of sequestering of triglyceridecellular response to vitamin Enegative regulation of cell growthresponse to lipidnegative regulation of cholesterol storagelong-chain fatty acid transportgene expressionactivation of cysteine-type endopeptidase activity involved in apoptotic processwhite fat cell differentiationpositive regulation of transcription, DNA-templatedepithelial cell differentiationsignal transductionnegative regulation of macrophage derived foam cell differentiationtranscription initiation from RNA polymerase II promotercell fate commitmentresponse to low-density lipoprotein particleresponse to caffeineplacenta developmentpositive regulation of phagocytosis, engulfmentheart developmentpositive regulation of fat cell differentiationresponse to starvationregulation of transcription involved in cell fate commitmentresponse to retinoic acidregulation of circadian rhythmnegative regulation of collagen biosynthetic processpositive regulation of transcription from RNA polymerase II promotermonocyte differentiationresponse to immobilization stressnegative regulation of acute inflammatory responsecellular response to hyperoxiaorgan regenerationnegative regulation of pancreatic stellate cell proliferationlipid metabolic processpositive regulation of oligodendrocyte differentiationglucose homeostasiscellular response to prostaglandin E stimulusnegative regulation of telomerase activityG-protein coupled receptor signaling pathwaylipoprotein transportresponse to mechanical stimulusnegative regulation of transcription, DNA-templatedlipid homeostasispositive regulation of fatty acid oxidationcellular response to lithium ionrhythmic processresponse to nutrientbrown fat cell differentiationlow-density lipoprotein particle receptor biosynthetic process Zinc ion binding Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE) and modulates the transcription of its target genes, such as acyl-CoA oxidase. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis. ARF6 acts as a key regulator of the tissue-specific adipocyte P2 (aP2) enhancer. Acts as a critical regulator of gut homeostasis by suppressing NF-kappa-B-mediated proinflammatory responses. Plays a role in the regulation of cardiovascular circadian rhythms by regulating the transcription of ARNTL/BMAL1 in the blood vessels (By similarity). 11149906994443139325014GRR PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Phenoxyacetic acid derivatives Alkyl aryl ethersCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesPhenol ethersPhenylpropanoic acids 3-phenylpropanoic-acidAlkyl aryl etherAromatic homomonocyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeEtherHydrocarbon derivativeMonocarboxylic acid or derivativesOrganooxygen compoundPhenol etherPhenoxyacetate fbuA`@@HHdwJsJkXOhmUP@@APPpP@ GRR [H][C@@](CC1=CC=CC=C1)(OC1=CC=C(CC)C=C1)C(O)=O InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1 CJMVTSLLWMPEKQ-INIZCTEOSA-N C17H18O3 4.064598102409404 -4.899090913696521 46.53 77.36090000000003 !Bg~wXc}ms~_y`BHXc}mpJH@ha}Hc}mx@`BHOx@bOs~@Hc}mrH@ :vrBoNr0X6oZ1Ecns240R2F048J10@2020Z546V21V!F0V120F50G45F0Z18VF0@J021$20140310683F DB07870 (2S)-2-(4-{[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]OXY}PHENOXY)PROPANOIC ACID small molecule I57833604I 361.7 solid Acetyl-CoA carboxylase 2 BE0000702 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O00763 Acetyl-CoA carboxylase 2 12q24.11 Human endomembrane systemmitochondrionnucleusmitochondrial outer membranecytosolATP bindingmetal ion bindingacetyl-CoA carboxylase activitybiotin carboxylase activitybiotin metabolic processmalonyl-CoA biosynthetic processvitamin metabolic processwater-soluble vitamin metabolic processnegative regulation of fatty acid oxidationprotein homotetramerizationpositive regulation of heart growthcellular lipid metabolic processcarnitine shuttlefatty acid biosynthetic processpositive regulation of cellular metabolic processsmall molecule metabolic processpositive regulation of lipid storageenergy reserve metabolic processacetyl-CoA metabolic process Metal ion binding Catalyzes the ATP-dependent carboxylation of acetyl-CoA to malonyl-CoA. Carries out three functions: biotin carboxyl carrier protein, biotin carboxylase and carboxyltransferase. Involved in inhibition of fatty acid and glucose oxidation and enhancement of fat storage (By similarity). May play a role in regulation of mitochondrial fatty acid oxidation through malonyl-CoA-dependent inhibition of carnitine palmitoyltransferase 1 (By similarity). 44897999444341395627H1L PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organooxygen compounds Ethers Diarylethers This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Diarylethers Alkyl aryl ethersAlkyl fluoridesAryl chloridesAzacyclic compoundsCarbonyl compoundsCarboxylic acidsHeteroaromatic compoundsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganochloridesOrganofluoridesOrganonitrogen compoundsPhenol ethersPhenoxyacetic acid derivativesPyridines and derivatives Alkyl aryl etherAlkyl fluorideAlkyl halideAromatic heteromonocyclic compoundAryl chlorideAryl halideAzacycleBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeDiaryl etherHeteroaromatic compoundHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganochlorideOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundPhenol etherPhenoxyacetatePyridine fas`P`JDRwhH`taZP]HYEEDdeMHe\eEFBCFBBHJ`Ji`af`@ H1L [H][C@](C)(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C(O)=O InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1 GOCUAJYOYBLQRH-MRVPVSSYSA-N C15H11ClF3NO4 2.776621554300194 -0.80070218194319 68.65 78.27560000000001 !B`BH@k\BbGvw_X`Bg~w@ha}mwvH@ox@bGvH@ha}b@JH_X`BbGvH@` :xjxyyirYyEzf_ci_g4T7JCWY_@08F_3!80LRo0V3Jk4!K02F*V0V4,V02#2010 DB07416 (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE small molecule 302.4064 solid pH-gated potassium channel KcsAIg kappa chain C region BE0001355BE0003836 Streptomyces lividansHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P0A334P01834 pH-gated potassium channel KcsAIg kappa chain C region 2p12 Streptomyces lividansHuman voltage-gated potassium channel complexvoltage-gated potassium channel activityidentical protein binding Voltage-gated potassium channel activityImmunoglobulin receptor binding Acts as a pH-gated potassium ion channel; changing the cytosolic pH from 7 to 4 opens the channel, although it is not clear if this is the physiological stimulus for channel opening. Monovalent cation preference is K(+) > Rb(+) > NH4(+) >> Na(+) > Li(+). 44827199443887395124B3H PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols This compound belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. 1,2-diacylglycerols Carbonyl compoundsCarboxylic acid estersDicarboxylic acids and derivativesFatty acid estersHydrocarbon derivativesPrimary alcohols 1,2-acyl-sn-glycerolAlcoholAliphatic acyclic compoundCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDicarboxylic acid or derivativesFatty acid esterFatty acylHydrocarbon derivativeOrganooxygen compoundPrimary alcohol fjeAP@@HdhrSJrovjjuUUSUUTBT@@ B3H [H][C@](CO)(COC(=O)CCCCCCCC)OC(=O)CCC InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1 JCEXPOMAGTUEEX-AWEZNQCLSA-N C16H30O5 14.577784012018387 -2.9834772731431567 72.83000000000001 80.27989999999998 !Bb@JH__x@mrHK_}bOvwOybOs~_{_}mwvHXa}g~_{]}g~w@k_}mwvw@ :trBqsr8eDoZWEcnVV_VD201V9LGV9244F0V46k21k!FF0184F1XF04!Z!@!8&1X280401!6030 DB08121 (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid small molecule 318.3658 solid Peroxisome proliferator-activated receptor gamma BE0000215 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P37231 Peroxisome proliferator-activated receptor gamma 3p25 Human RNA polymerase II transcription factor complexGolgi apparatusintracellular membrane-bounded organellecytosolnucleusnucleoplasmperinuclear region of cytoplasmtranscription regulatory region DNA bindingenzyme bindingdrug bindingzinc ion bindingtranscription factor activity, sequence-specific DNA bindingactivating transcription factor bindingalpha-actinin bindingprostaglandin receptor activityarachidonic acid bindingretinoid X receptor bindingsteroid hormone receptor activityDNA bindingligand-dependent nuclear receptor transcription coactivator activityRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingcore promoter sequence-specific DNA bindingchromatin bindingRNA polymerase II regulatory region DNA bindingtranscriptional activator activity, RNA polymerase II transcription regulatory region sequence-specific bindingregulation of cholesterol transporter activityresponse to estrogencell maturationnegative regulation of interferon-gamma-mediated signaling pathwayinnate immune responsediet induced thermogenesisperoxisome proliferator activated receptor signaling pathwayresponse to metforminnegative regulation of transcription from RNA polymerase II promoterpositive regulation of sequence-specific DNA binding transcription factor activityfatty acid oxidationregulation of blood pressurenegative regulation of receptor biosynthetic processcellular response to retinoic acidresponse to coldnegative regulation of smooth muscle cell proliferationcellular response to insulin stimulusresponse to diureticresponse to vitamin Anegative regulation of sequestering of triglyceridecellular response to vitamin Enegative regulation of cell growthresponse to lipidnegative regulation of cholesterol storagelong-chain fatty acid transportgene expressionactivation of cysteine-type endopeptidase activity involved in apoptotic processwhite fat cell differentiationpositive regulation of transcription, DNA-templatedepithelial cell differentiationsignal transductionnegative regulation of macrophage derived foam cell differentiationtranscription initiation from RNA polymerase II promotercell fate commitmentresponse to low-density lipoprotein particleresponse to caffeineplacenta developmentpositive regulation of phagocytosis, engulfmentheart developmentpositive regulation of fat cell differentiationresponse to starvationregulation of transcription involved in cell fate commitmentresponse to retinoic acidregulation of circadian rhythmnegative regulation of collagen biosynthetic processpositive regulation of transcription from RNA polymerase II promotermonocyte differentiationresponse to immobilization stressnegative regulation of acute inflammatory responsecellular response to hyperoxiaorgan regenerationnegative regulation of pancreatic stellate cell proliferationlipid metabolic processpositive regulation of oligodendrocyte differentiationglucose homeostasiscellular response to prostaglandin E stimulusnegative regulation of telomerase activityG-protein coupled receptor signaling pathwaylipoprotein transportresponse to mechanical stimulusnegative regulation of transcription, DNA-templatedlipid homeostasispositive regulation of fatty acid oxidationcellular response to lithium ionrhythmic processresponse to nutrientbrown fat cell differentiationlow-density lipoprotein particle receptor biosynthetic process Zinc ion binding Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE) and modulates the transcription of its target genes, such as acyl-CoA oxidase. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis. ARF6 acts as a key regulator of the tissue-specific adipocyte P2 (aP2) enhancer. Acts as a critical regulator of gut homeostasis by suppressing NF-kappa-B-mediated proinflammatory responses. Plays a role in the regulation of cardiovascular circadian rhythms by regulating the transcription of ARNTL/BMAL1 in the blood vessels (By similarity). 11483970994445929658790LRG PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and derivatives Alkyl aryl ethersCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesPhenol ethersPhenoxyacetic acid derivativesPhenylpropanoic acids 3-phenylpropanoic-acidAlkyl aryl etherAromatic homomonocyclic compoundBiphenylCarbonyl groupCarboxylic acidCarboxylic acid derivativeEtherHydrocarbon derivativeMonocarboxylic acid or derivativesOrganooxygen compoundPhenol etherPhenoxyacetate fakA`@@HHdwJsJkJvCzK^mUP@@A@@ACA@@ LRG [H][C@@](CC1=CC=CC=C1)(OC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O InChI=1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1 TZTPJJNNACUQQR-FQEVSTJZSA-N C21H18O3 3.999202158345989 -4.907660124513045 46.53 92.85490000000003 !BbOrH_x@bOrHHc}`C~@OymvH_yXAk~_xa}mwtlYvAeg|ZGxc}mw@fRn{b@K~_y :vU@Itn0TEVVqA9Ycl10QFm0J13IGe0V3NVK4XX2A!7FCZ42GV0DW40FV01BV!AF@V0V4809F03Fb11X0lk DB07379 (2S)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methylbutan-1-ol (2S)-2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanolAminopurvalanol small molecule 403.909 solid Cyclin-dependent kinase 6Cyclin homolog BE0002212BE0003838 HumanSaHV-2 Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 Q00534Q01043 Cyclin-dependent kinase 6Cyclin homolog 7q21-q22 HumanSaHV-2 centrosomecytoplasmnucleuscyclin-dependent protein kinase holoenzyme complexrufflecytosolnucleoplasmcyclin bindingATP bindingcyclin-dependent protein serine/threonine kinase activityastrocyte developmentprotein phosphorylationlateral ventricle developmentregulation of gene expressionnegative regulation of epithelial cell proliferationnegative regulation of cell differentiationnegative regulation of myeloid cell differentiationdentate gyrus developmentmitotic cell cyclepositive regulation of cell-matrix adhesionpositive regulation of gene expressionT cell differentiation in thymuscell cycle arrestcell dedifferentiationG1/S transition of mitotic cell cyclecell divisionhematopoietic stem cell differentiationNotch signaling pathwaypositive regulation of fibroblast proliferationregulation of cell motilitynegative regulation of cellular senescenceresponse to virusregulation of erythrocyte differentiationtype B pancreatic cell developmentgliogenesisgeneration of neuronsnegative regulation of osteoblast differentiationnegative regulation of cell proliferationnegative regulation of cell cyclecell divisioncell cyclemodulation by virus of host cell cycle Cyclin-dependent protein serine/threonine kinase activity Serine/threonine-protein kinase involved in the control of the cell cycle and differentiation; promotes G1/S transition. Phosphorylates pRB/RB1 and NPM1. Interacts with D-type G1 cyclins during interphase at G1 to form a pRB/RB1 kinase and controls the entrance into the cell cycle. Involved in initiation and maintenance of cell cycle exit during cell differentiation; prevents cell proliferation and regulates negatively cell differentiation, but is required for the proliferation of specific cell types (e.g. erythroid and hematopoietic cells). Essential for cell proliferation within the dentate gyrus of the hippocampus and the subventricular zone of the lateral ventricles. Required during thymocyte development. Promotes the production of newborn neurons, probably by modulating G1 length. Promotes, at least in astrocytes, changes in patterns of gene expression, changes in the actin cytoskeleton including loss of stress fibers, and enhanced motility during cell differentiation. Prevents myeloid differentiation by interfering with RUNX1 and reducing its transcription transactivation activity, but promotes proliferation of normal myeloid progenitors. Delays senescence. Promotes the proliferation of beta-cells in pancreatic islets of Langerhans. May play a role in the centrosome organization during the cell cycle phases (PubMed:23918663).May be highly relevant to the process of cellular transformation and rapid T-cell proliferation effected by HVS during latent infections of T-cells in susceptible hosts. 6914609994438505290490AP9 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 6-aminopurines Aminopyrimidines and derivativesAryl chloridesAzacyclic compoundsChlorobenzenesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsN-substituted imidazolesOrganochloridesPrimary alcoholsPrimary aromatic aminesSecondary alkylarylaminesSubstituted anilines 6-aminopurineAlcoholAmineAminopyrimidineAnilineAromatic heteropolycyclic compoundAryl chlorideAryl halideAzacycleAzoleBenzenoidChlorobenzeneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeImidazoleImidolactamMonocyclic benzene moietyN-substituted imidazoleOrganochlorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPrimary alcoholPrimary aminePrimary aromatic aminePyrimidineSecondary aliphatic/aromatic amineSecondary amineSubstituted aniline fcoyB@FBU[pT{ADYEDeDcDhhelhhhj\]zJX@b`HIjjj`hYh@@ AP9 [H][C@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC(Cl)=CC(N)=C2)=N1)C(C)C InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1 RAMROQQYRRQPDL-OAHLLOKOSA-N C19H26ClN7O 14.929053642592201 13.988194939192265 4.474263319609258 113.91 113.80089999999998 !B`CDlFMKOYV@@eMg`CDXKAi``C~@G~@Ox ;jpzyanj4w6T_sh8uZH1HdXtRKN04_V3GFO20Fkcg440FXDaV0s!K0F#1!V10V9OF1F#241!110VV DB07391 (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE small molecule 197.2343 solid Proline iminopeptidase BE0001982 Serratia marcescens Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O32449 Proline iminopeptidase Serratia marcescens cytoplasmaminopeptidase activity Aminopeptidase activity Specifically catalyzes the removal of N-terminal proline residues from peptides. 408936852125994438625254582ATX ChEBIPubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organooxygen compounds Carbonyl compounds Ketones This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Aryl alkyl ketones 1,3,4-oxadiazolesAlpha-amino ketonesAzacyclic compoundsHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesOxacyclic compounds 1,3,4-oxadiazoleAlpha-aminoketoneAmineAromatic heteromonocyclic compoundAryl alkyl ketoneAzacycleAzoleHeteroaromatic compoundHydrocarbon derivativeOrganoheterocyclic compoundOrganonitrogen compoundOxacycleOxadiazolePrimary aliphatic aminePrimary amine dg_D@JZPKHhhhd]HLmSUUSFD@@ ATX [H][C@@](C)(N)C(=O)C1=NN=C(O1)C(C)(C)C InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1 PVDZDTVFUVTTDU-YFKPBYRVSA-N C9H15N3O2 15.225590149338629 7.040492004306688 82.01 52.860299999999995 !BShC_f\Rb@I}bOrw_XbHOx@bOvHHc}bOp ;jfzyibEqz9qxNjEje6CFdyNkKPFo1X3F5W!@s80NgXJXDXX@@0V50F#10401V419F4F4!F0V!120WV DB08160 (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL small molecule 234.339 solid Methionine aminopeptidase BE0004187 Staphylococcus aureus (strain Mu50 / ATCC 700699) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P0A078 Methionine aminopeptidase Staphylococcus aureus (strain Mu50 / ATCC 700699) Metalloaminopeptidase activity Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, Ser, Thr, or Val). Requires deformylation of the N(alpha)-formylated initiator methionine before it can be hydrolyzed. 5288721994446314450821M3C PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organonitrogen compounds Amines Aralkylamines This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Aralkylamines 1,1-diolsAromatic alcoholsAzacyclic compoundsDialkylthioethersHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesSulfenyl compoundsThiazoles 1,1-diolAralkylamineAromatic alcoholAromatic heteromonocyclic compoundAzacycleAzoleDialkylthioetherHeteroaromatic compoundHydrocarbon derivativeOrganoheterocyclic compoundOrganooxygen compoundOrganosulfur compoundPrimary aliphatic aminePrimary amineSulfenyl compoundThiazoleThioether dg]DPLen@HLHrQQZRsIYULuUUPI@@ M3C [H][C@](N)(CCSC)C(O)(O)C1=NC=CS1 InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1 NPPGNJAWTLSRQG-LURJTMIESA-N C8H14N2O2S2 11.627980542760334 8.058940218906073 9.840872581629256 79.37 58.15429999999999 !BbOvHOymwvH_[\Bb@Jw_Xa}`BH@hc|`BHOx@b@K~@Hc|ms~@Hc}`Bw[_|bOrHK_|mrH[_} Golgi apparatusintracellular membrane-bounded organellecytosolnucleusnucleoplasmperinuclear region of cytoplasmtranscription regulatory region DNA bindingenzyme bindingdrug bindingzinc ion bindingtranscription factor activity, sequence-specific DNA bindingactivating transcription factor bindingalpha-actinin bindingprostaglandin receptor activityarachidonic acid bindingretinoid X receptor bindingsteroid hormone receptor activityDNA bindingligand-dependent nuclear receptor transcription coactivator activityRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingcore promoter sequence-specific DNA bindingchromatin bindingRNA polymerase II regulatory region DNA bindingtranscriptional activator activity, RNA polymerase II transcription regulatory region sequence-specific bindingregulation of cholesterol transporter activityresponse to estrogencell maturationnegative regulation of interferon-gamma-mediated signaling pathwayinnate immune responsediet induced thermogenesisperoxisome proliferator activated receptor signaling pathwayresponse to metforminnegative regulation of transcription from RNA polymerase II promoterpositive regulation of sequence-specific DNA binding transcription factor activityfatty acid oxidationregulation of blood pressurenegative regulation of receptor biosynthetic processcellular response to retinoic acidresponse to coldnegative regulation of smooth muscle cell proliferationcellular response to insulin stimulusresponse to diureticresponse to vitamin Anegative regulation of sequestering of triglyceridecellular response to vitamin Enegative regulation of cell growthresponse to lipidnegative regulation of cholesterol storagelong-chain fatty acid transportgene expressionactivation of cysteine-type endopeptidase activity involved in apoptotic processwhite fat cell differentiationpositive regulation of transcription, DNA-templatedepithelial cell differentiationsignal transductionnegative regulation of macrophage derived foam cell differentiationtranscription initiation from RNA polymerase II promotercell fate commitmentresponse to low-density lipoprotein particleresponse to caffeineplacenta developmentpositive regulation of phagocytosis, engulfmentheart developmentpositive regulation of fat cell differentiationresponse to starvationregulation of transcription involved in cell fate commitmentresponse to retinoic acidregulation of circadian rhythmnegative regulation of collagen biosynthetic processpositive regulation of transcription from RNA polymerase II promotermonocyte differentiationresponse to immobilization stressnegative regulation of acute inflammatory responsecellular response to hyperoxiaorgan regenerationnegative regulation of pancreatic stellate cell proliferationlipid metabolic processpositive regulation of oligodendrocyte differentiationglucose homeostasiscellular response to prostaglandin E stimulusnegative regulation of telomerase activityG-protein coupled receptor signaling pathwaylipoprotein transportresponse to mechanical stimulusnegative regulation of transcription, DNA-templatedlipid homeostasispositive regulation of fatty acid oxidationcellular response to lithium ionrhythmic processresponse to nutrientbrown fat cell differentiationlow-density lipoprotein particle receptor biosynthetic process Zinc ion binding Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE) and modulates the transcription of its target genes, such as acyl-CoA oxidase. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis. ARF6 acts as a key regulator of the tissue-specific adipocyte P2 (aP2) enhancer. Acts as a critical regulator of gut homeostasis by suppressing NF-kappa-B-mediated proinflammatory responses. Plays a role in the regulation of cardiovascular circadian rhythms by regulating the transcription of ARNTL/BMAL1 in the blood vessels (By similarity). 44745899444146394558DRF PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Benzoxazines Phenoxazines This compound belongs to the class of organic compounds known as n-substituted phenoxazines. These are phenoxyazines where the nitrogen atom is linked to an atom other than the hydrogen atom. N-substituted phenoxazines Alkyl aryl ethersAlkyldiarylaminesAzacyclic compoundsCarbonyl compoundsCarboxylic acidsDialkyl ethersDiarylethersHydrocarbon derivativesMonocarboxylic acids and derivativesOxacyclic compoundsPhenol ethersPhenylpropanoic acids 3-phenylpropanoic-acidAlkyl aryl etherAlkyldiarylamineAmineAromatic heteropolycyclic compoundAzacycleBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeDialkyl etherDiaryl etherEtherHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyN-substituted phenoxazineOrganonitrogen compoundOrganooxygen compoundOxacyclePhenol etherTertiary amine eodXJ@@H`DBGAdfyUm]UfYe_LlZFVnN^Zjh@Jj`B@@HHLB@@ DRF [H][C@@](CC1=CC=C(OCCN2C3=C(OC4=C2C=CC=C4)C=CC=C3)C=C1)(OCC)C(O)=O InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1 WMUIIGVAWPWQAW-DEOSSOPVSA-N C25H25NO5 3.7296713962169523 -4.122754846332394 68.23 117.07650000000005 !BOzfK^EUomq@j_ymvw_ymrw[_}mp :trBqNr8X6oZWEgYc2_0R2#8J9Y0206F_1B6V08k86kFV9!H10F240VZ1$102V3VV4029J4!406030 DB06952 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID small molecule 192.1681 solid 2-hydroxychromene-2-carboxylate isomerase BE0003759 Pseudomonas putida Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q51948 2-hydroxychromene-2-carboxylate isomerase Pseudomonas putida protein disulfide oxidoreductase activity2-hydroxychromene-2-carboxylate isomerase activitynaphthalene catabolic process Protein disulfide oxidoreductase activity Involved in the naphthalene catabolic pathway. Catalyzes the reversible glutathione-dependent isomerization of 2-hydroxychromene-2-carboxylate (HCCA) to trans-O-hydroxybenzylidenepyruvate (THBPA). 1612257099443423172794882C2 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. 1-benzopyrans Alpha hydroxy acids and derivativesBenzenoidsCarbonyl compoundsCarboxylic acidsHemiacetalsHydrocarbon derivativesMonocarboxylic acids and derivativesOxacyclic compounds 1-benzopyranAlpha-hydroxy acidAromatic heteropolycyclic compoundBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeHemiacetalHydrocarbon derivativeHydroxy acidMonocarboxylic acid or derivativesOrganooxygen compoundOxacycle dg|B@@PjR[ivuFSmjjP@bLh@ 2C2 OC(=O)[C@@]1(O)OC2=CC=CC=C2C=C1 InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/t10-/m0/s1 LGYIZQLNYONEFJ-JTQLQIEISA-N C10H8O4 10.647716548758744 2.8473982911722917 -5.070198284133221 66.76 48.766700000000014 !B`Bw@h`B`BH_X`BbGvH@ha}b@H xvwjgyqabAHq9dgVW5Z8444050gJF8!2#VF408#F4%F(4&8+42#6030 DB07907 (2S)-2-HYDROXYOCTANOIC ACID small molecule 160.2108 solid Hydroxyacid oxidase 1(S)-mandelate dehydrogenase BE0003766BE0003028 HumanPseudomonas putida Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 Q9UJM8P20932 Hydroxyacid oxidase 1(S)-mandelate dehydrogenase 20p12 HumanPseudomonas putida peroxisomal matrixperoxisome(S)-2-hydroxy-acid oxidase activityglycolate oxidase activityglyoxylate oxidase activityFMN bindinglong-chain-(S)-2-hydroxy-long-chain-acid oxidase activityreceptor bindingmedium-chain-(S)-2-hydroxy-acid oxidase activityvery-long-chain-(S)-2-hydroxy-acid oxidase activitycellular nitrogen compound metabolic processglycolate catabolic processsmall molecule metabolic processglyoxylate metabolic processresponse to oxidative stressfatty acid alpha-oxidationmembraneFMN binding(S)-mandelate dehydrogenase activitymandelate catabolic process Very-long-chain-(s)-2-hydroxy-acid oxidase activityFmn binding Has 2-hydroxyacid oxidase activity. Most active on the 2-carbon substrate glycolate, but is also active on 2-hydroxy fatty acids, with high activity towards 2-hydroxy palmitate and 2-hydroxy octanoate.Reduction of (S)-mandelate to benzoylformate. 6995013994443785362983HOC PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Hydroxy fatty acids Alpha hydroxy acids and derivativesCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMedium-chain fatty acidsMonocarboxylic acids and derivativesMonosaccharidesSecondary alcohols AlcoholAliphatic acyclic compoundAlpha-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeHydroxy acidHydroxy fatty acidMedium-chain fatty acidMonocarboxylic acid or derivativesMonosaccharideOrganooxygen compoundSecondary alcohol dmTL@@Pdf{UVjjjLH@ HOC [H][C@](O)(CCCCCC)C(O)=O InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1 JKRDADVRIYVCCY-ZETCQYMHSA-N C8H16O3 14.284148892109581 4.422499319236623 -3.797528711914386 57.53 41.7678 !BK]}bHc|mvH_yms~_xc|aBnw[_}mwvH__x@bOwMsz[_ms~_ybOrHXc}`BHHc|`@ :Uvzv;OqxvTAeExBVm9HhaUsKCVJ5bMl05E2g8FqRZd6VLba0fZ0KBF0d_1mVVW5WW06JW042F0F080W0Fk DB07568 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE small molecule 425.484 solid Lanosterol 14-alpha demethylase BE0001730 Mycobacterium tuberculosis Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P10614 Lanosterol 14-alpha demethylase Baker's yeast endoplasmic reticulumplasma membraneintegral component of membraneiron ion bindingheme bindingsterol 14-demethylase activityoxidation-reduction processdemethylationergosterol biosynthetic process Sterol 14-demethylase activity Catalyzes C14-demethylation of lanosterol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene-3-beta-ol. 162147769944403917342443CM6 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Aminopyridines and derivativesAminosulfonyl compoundsAzacyclic compoundsBenzenesulfonamidesBenzothiadiazolesCarbonyl compoundsHeteroaromatic compoundsHydrocarbon derivativesN-arylamidesPhenylacetamidesSecondary carboxylic acid amidesSulfonamidesThiadiazoles 2,1,3-benzothiadiazoleAlpha-amino acid amideAminopyridineAminosulfonyl compoundAromatic heteropolycyclic compoundAzacycleAzoleBenzenesulfonamideBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid amideHeteroaromatic compoundHydrocarbon derivativeMonocyclic benzene moietyN-arylamideOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPhenylacetamidePyridineSecondary carboxylic acid amideSulfonamideSulfonic acid derivativeSulfonylThiadiazole ek`ZLD@LE@dchDO@@bHHrRPjJJIQQJYZzYHsJIJkkXyZiihFfB@@XHJJ@@ CM6 [H][C@@](NS(=O)(=O)C1=CC=CC2=NSN=C12)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1 InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1 ADRNPUSZBRQDBG-KRWDZBQOSA-N C19H15N5O3S2 12.639054888586447 7.635870771854293 5.617930079978728 113.94 110.15790000000001 !BcPknwDLqoT[B^`WB_hqOG{\hdVM~jD@wWf]NlIz`zT ;j;irU:vUStjbSPQYzCUQerVokCvfh@@qKYR2fac6@jqJF5FOVZ4j4qH18eIJ@kk0F82N0k0V0c!6030 DB07823 (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid small molecule 237.2518 solid Beta-lactamaseBeta-lactamase BE0002718BE0001358 Escherichia coliEscherichia coli (strain K12) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 Q9L5C8P00811 Beta-lactamaseBeta-lactamase Escherichia coliEscherichia coli (strain K12) beta-lactamase activityresponse to antibioticbeta-lactam antibiotic catabolic processouter membrane-bounded periplasmic spacebeta-lactamase activityresponse to antibioticantibiotic catabolic process Beta-lactamase activityBeta-lactamase activity This protein is a serine beta-lactamase with a substrate specificity for cephalosporins. 1933963994442941482883GF1 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Isoindolones Alpha amino acids and derivativesAzacyclic compoundsCarbonyl compoundsCarboxylic acid amidesCarboxylic acidsDicarboximidesHydrocarbon derivativesLactamsMonocarboxylic acids and derivativesMonoterpenoidsN-alkylpyrrolidinesN-substituted carboxylic acid imidesPyrrolidine-2-onesTertiary amines 2-pyrrolidoneAliphatic heteropolycyclic compoundAlpha-amino acid or derivativesAmineAzacycleCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid imideCarboxylic acid imide, n-substitutedDicarboximideHydrocarbon derivativeIsoindoloneLactamMonocarboxylic acid or derivativesMonoterpenoidN-alkylpyrrolidineN-substituted-alpha-amino acidNorbornane monoterpenoidOrganonitrogen compoundOrganooxygen compoundPyrrolidinePyrrolidoneTertiary amine fhy`P@D@D{rSLrrwYFZMXKUTuTuUSBiPq\Vh@ GF1 [H][C@@](C)(N1C(=O)[C@@]2([H])[C@@]3([H])CC[C@]([H])(C3)[C@@]2([H])C1=O)C(O)=O InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1 REFMTLIXGKZVDF-VRGHQRLXSA-N C12H15NO4 3.7168376481362126 -6.1223464684769615 74.68 56.99940000000001 !BtqcLYv_SFLpoLgD@TDugtwD@FLpXsLqgtqagtr|rFLqPSR|rY}Mq@B|rCg|XsB|rY}MgtpyKsIq@@ >T:7zxv:ubrSYyfvqiEdz7oJK77G0D_MfSJrk9dtXJGa1nxDOBV0_J0BBVk01a020d5128cNe01b4n0 DB06921 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID small molecule 454.477 solid Carboxypeptidase B BE0003257 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P15086 Carboxypeptidase B 3q24 Human extracellular spacezinc ion bindingcarboxypeptidase activitymetallocarboxypeptidase activityproteolysis Zinc ion binding 2365350899443392235 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Aminosulfonyl compoundsAralkylaminesBenzylaminesCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonoalkylaminesMonocarboxylic acids and derivativesOrganophosphorus compoundsPhenylacetic acid derivativesPhenylmethylaminesSulfonamides AmineAminosulfonyl compoundAralkylamineAromatic homomonocyclic compoundBenzenesulfonamideBenzylamineCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMonocarboxylic acid or derivativesOrganonitrogen compoundOrganooxygen compoundOrganophosphorus compoundOrganosulfur compoundPhenylacetatePhenylmethylaminePrimary aliphatic aminePrimary amineSulfonamideSulfonic acid derivativeSulfonyl fgPq@LW``unc@DB|LddJbbRdTUlTTRLNhkvmPTCUEPLAPXiPJaI@@ 235 [H][C@@](C[P@](O)(=O)[C@@]([H])(NS(=O)(=O)C1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1 InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1 FNZHLCNFXRRIIC-RBUKOAKNSA-N C20H27N2O6PS 3.6512458904255816 1.5143557836705899 9.404343677264384 146.79 114.46779999999998 !BDvalEvalEqLpkYD@SyIh[FalSyHWDyD@dP@pkT~Rkg}h[D~RZFpWDq\SLJvn_t~RZFrn_q\SLJtpkZy >Uyzrzx:xujrSXzfvziEjz6oJK7bW0DbEbSJqoWdOVJGa1nS294c1_J0Bi4k01a0H044G28cFe03b4n0 DB07269 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID small molecule 448.4492 solid Carboxypeptidase B BE0003257 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P15086 Carboxypeptidase B 3q24 Human extracellular spacezinc ion bindingcarboxypeptidase activitymetallocarboxypeptidase activityproteolysis Zinc ion binding 2365350399443740864 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetic acid derivatives This compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic acid derivatives AralkylaminesBenzylaminesBenzyloxycarbonylsCarbonyl compoundsCarboxylic acidsDicarboxylic acids and derivativesHydrocarbon derivativesMonoalkylaminesOrganophosphorus compoundsPhenylmethylamines AmineAralkylamineAromatic homomonocyclic compoundBenzylamineBenzyloxycarbonylCarbonyl groupCarboxylic acidCarboxylic acid derivativeDicarboxylic acid or derivativesHydrocarbon derivativeOrganonitrogen compoundOrganooxygen compoundOrganophosphorus compoundPhenylacetatePhenylmethylaminePrimary aliphatic aminePrimary amine eo`TFH@JMhDKGHd`OCIICDeEECELdUMLejnkgfjjjfAhH``@p@hpHxH@@ 864 [H][C@@](C[P@](O)(=O)[C@@]([H])(NC(=O)OCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1 InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1 SFUOOKBZBVUDBC-VQTJNVASSA-N C22H29N2O6P 4.073741481503937 1.5329543282270954 9.486389845181144 138.95 116.954 !B[A\SZA\SZFqOdcBmEqNQ@Fal[A\SZA\SSyIh[CBmSyIh[JyEqNQ@CBmLJuOdjyZFqOdjyEqLWDzySyJQ@@ >yyz7zxvzxujrSXyfvziEjz6oJK7710DbMfS4qo9dOVJOa1nx@94V0_J0Dg0k01a020W4128cNe01b4n0 DB07136 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-METHYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID small molecule 60045PL22T 496.557 solid Carboxypeptidase B BE0003257 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P15086 Carboxypeptidase B 3q24 Human extracellular spacezinc ion bindingcarboxypeptidase activitymetallocarboxypeptidase activityproteolysis Zinc ion binding 11705956994436079880679528 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetic acid derivatives This compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic acid derivatives Aminosulfonyl compoundsAralkylaminesBenzylaminesCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonoalkylaminesMonocarboxylic acids and derivativesOrganophosphorus compoundsPhenylmethylaminesSulfonamides AmineAminosulfonyl compoundAralkylamineAromatic homomonocyclic compoundBenzylamineCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMonocarboxylic acid or derivativesOrganonitrogen compoundOrganooxygen compoundOrganophosphorus compoundOrganosulfur compoundPhenylacetatePhenylmethylaminePrimary aliphatic aminePrimary amineSulfonamideSulfonic acid derivativeSulfonyl ehTTFD@L@XDEMIe`@ccprRPiQJQQDqQIQQYVEkZyyZjijjB`A`B`phhxhBH@@ 528 [H][C@@](C[P@](O)(=O)[C@@]([H])(NS(=O)(=O)CCCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1 InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1 WFFOOKSVFDUPDH-FCHUYYIVSA-N C23H33N2O6PS 3.8946164393864535 1.5162112977792477 9.434036072906412 146.79 128.41119999999998 !B[F`SEq]lZAMOkSBREvrQ_v`SDq]lZA]lSzuhDyELIIOkV`SZALW[IELIIOkZx@SzuhDq]lEvrn@D~mEvp >Tyz7zxvzxujrSXyfvziEjz6oJK7710DbMfS4qo9dOVJGa1nS@94V0_J0Bg0k01a020V4128cNe01b4n0 DB06835 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID small molecule 482.53 solid Carboxypeptidase B BE0003257 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P15086 Carboxypeptidase B 3q24 Human extracellular spacezinc ion bindingcarboxypeptidase activitymetallocarboxypeptidase activityproteolysis Zinc ion binding 2365350799443306059 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetic acid derivatives This compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic acid derivatives Aminosulfonyl compoundsAralkylaminesBenzylaminesCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonoalkylaminesMonocarboxylic acids and derivativesOrganophosphorus compoundsPhenylmethylaminesSulfonamides AmineAminosulfonyl compoundAralkylamineAromatic homomonocyclic compoundBenzylamineCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMonocarboxylic acid or derivativesOrganonitrogen compoundOrganooxygen compoundOrganophosphorus compoundOrganosulfur compoundPhenylacetatePhenylmethylaminePrimary aliphatic aminePrimary amineSulfonamideSulfonic acid derivativeSulfonyl e`XTFD@LOhDEMIe`@ccprRPiQJQQPeJKQSHpyMGWKUUMTDE@LAPXTD\TQT@@ 059 [H][C@@](C[P@@](O)(=O)[C@@]([H])(NS(=O)(=O)CCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC=CC(CN)=C1 InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1 CTQDLSDUHUFBQW-LEWJYISDSA-N C22H31N2O6PS 3.9144309701913165 1.5163069083640615 9.416704464986154 146.79 123.81019999999998 !BbOw~_xc|`BHXc|bOw~_xc|bOw~_xc|bOvHXc|bOvHHc}g~HHc}bOvH@ nucleoplasmcytoplasmcytosolmetalloaminopeptidase activityzinc ion bindingpeptidase activitypeptide bindingaminopeptidase activityleukotriene-A4 hydrolase activitypoly(A) RNA bindingepoxide hydrolase activitypeptide catabolic processleukotriene biosynthetic processresponse to peptide hormoneproteolysisarachidonic acid metabolic processinflammatory responseleukotriene metabolic processresponse to zinc ionType I pneumocyte differentiationsmall molecule metabolic process Zinc ion binding Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity. 2476856099443573246993734BQ PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom. D-alpha-amino acids Alkyl aryl ethersAmino fatty acidsCarbonyl compoundsCarboxylic acidsFatty amidesHydrocarbon derivativesMonoalkylaminesMonocarboxylic acids and derivativesN-arylamidesPhenol ethersSecondary carboxylic acid amides Alkyl aryl etherAmineAmino fatty acidAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideD-alpha-amino acidEtherFatty acylFatty amideHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyN-arylamideOrganonitrogen compoundOrganooxygen compoundPhenol etherPrimary aliphatic aminePrimary amineSecondary carboxylic acid amide fasPP@BR@`PTf{VvUuYUwf}Zjf`@j@@HXH@@ 4BQ [H][C@](N)(CCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1)C(O)=O InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1 BYSBXIPCDJNEBG-INIZCTEOSA-N C18H20N2O4 14.764291483650599 1.8571327563491624 9.312077602422846 101.64999999999999 90.6408 !Bb@K~@Hc}mpJH@oyb@K~@Ha}bOvH@ha}b@HBmx`BXc~@Ha}b@K~@Ha}b@JH@hc}`BH@ox@@Oyhc}`@ cytoplasmprotein complexnucleusnuclear chromatincytosoltranscription factor activity, sequence-specific DNA bindingprotein dimerization activitytranscription regulatory region DNA bindingchromatin bindingRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingtranscription factor bindingzinc ion bindingbeta-catenin bindingRNA polymerase II transcription factor bindingATPase bindingenzyme bindingDNA bindingRNA polymerase II core promoter proximal region sequence-specific DNA bindingtranscriptional activator activity, RNA polymerase II core promoter proximal region sequence-specific bindingreceptor bindingandrogen bindingandrogen receptor activityintracellular receptor signaling pathwayandrogen receptor signaling pathwaypositive regulation of transcription, DNA-templatedtransportpositive regulation of cell differentiationnegative regulation of cell proliferationprostate gland developmentcell growthpositive regulation of phosphorylationpositive regulation of transcription from RNA polymerase II promoterpositive regulation of transcription from RNA polymerase III promotersmall GTPase mediated signal transductionpositive regulation of cell proliferationprotein oligomerizationcell-cell signalingsignal transductionsex differentiationregulation of establishment of protein localization to plasma membranetranscription, DNA-templatedpositive regulation of integrin biosynthetic processcell proliferationpositive regulation of gene expressiongene expressionnegative regulation of integrin biosynthetic processnegative regulation of extrinsic apoptotic signaling pathwaytranscription initiation from RNA polymerase II promoterpositive regulation of NF-kappaB transcription factor activity Zinc ion binding Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3 and ZIPK/DAPK3. 10174090994438938349595B67 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organonitrogen compounds N-arylamides This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. N-arylamides Alkyl aryl ethersAlkyl fluoridesAryl fluoridesC-nitro compoundsCarbonyl compoundsFluorobenzenesHydrocarbon derivativesNitrobenzenesOrganic nitritesOrganic oxoazanium compoundsOrganic saltsOrganic zwitterionsOrganofluoridesPhenol ethersPropargyl-type 1,3-dipolar organic compoundsSecondary carboxylic acid amidesTertiary alcohols AlcoholAlkyl aryl etherAlkyl fluorideAlkyl halideAllyl-type 1,3-dipolar organic compoundAromatic homomonocyclic compoundAryl fluorideAryl halideBenzenoidC-nitro compoundCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeEtherFluorobenzeneHalobenzeneHydrocarbon derivativeMonocyclic benzene moietyN-arylamideNitrobenzeneOrganic 1,3-dipolar compoundOrganic nitriteOrganic nitro compoundOrganic oxoazaniumOrganic saltOrganic zwitterionOrganofluorideOrganohalogen compoundOrganooxygen compoundPhenol etherPropargyl-type 1,3-dipolar organic compoundSecondary carboxylic acid amideTertiary alcohol e`XTJADDemGHgo`I@bPXdAIARPvdCiBzPVg{lbbbffvRdtJbRfTbgDgPtDQEUTt@EULDEe@@ B67 C[C@](O)(COC1=C(F)C(F)=C(F)C(F)=C1F)C(=O)NC1=CC=C(C(=C1)C(F)(F)F)[N+]([O-])=O InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1 MMNRWNREMUMYQG-INIZCTEOSA-N C17H10F8N2O5 13.150010587628255 11.771848939493555 -4.0369049413974905 104.38000000000001 92.0144 !BGqhlFD]s`ASFMFqm}GCFvpw}esN@ ;jPpNaWV6RZJ18@c0Z0C2VV0F080ZV4IG01B0c!V843F01X@08V0J0F081FF1V1#80F40V0N2V!1!VV DB07003 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine small molecule 182.243 solid Nitric oxide synthase, inducible BE0000005 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P35228 Nitric oxide synthase, inducible 17q11.2-q12 Human cortical cytoskeletonperoxisomecytosolperinuclear region of cytoplasmintracellularcytoplasmnucleusNADPH-hemoprotein reductase activityreceptor bindingflavin adenine dinucleotide bindingtetrahydrobiopterin bindingFMN bindingiron ion bindingNADP bindingprotein homodimerization activityheme bindingnitric-oxide synthase activityarginine bindingpositive regulation of leukocyte mediated cytotoxicityinflammatory responsecellular response to lipopolysaccharidenitric oxide biosynthetic processregulation of cellular respirationnegative regulation of blood pressurenitric oxide mediated signal transductionsuperoxide metabolic processcellular response to drugphagosome maturationdefense response to Gram-negative bacteriumpositive regulation of vasodilationpositive regulation of guanylate cyclase activitynegative regulation of protein catabolic processregulation of cell proliferationnegative regulation of gene expressionresponse to bacteriumresponse to hypoxiaarginine catabolic processinnate immune response in mucosaregulation of insulin secretionpeptidyl-cysteine S-nitrosylationblood coagulationpositive regulation of killing of cells of other organismdefense response to bacteriumcellular response to interferon-gammacircadian rhythm Tetrahydrobiopterin binding Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such COX2. As component of the iNOS-S100A8/9 transnitrosylase complex involved in the selective inflammatory stimulus-dependent S-nitrosylation of GAPDH on 'Cys-247' implicated in regulation of the GAIT complex activity and probably multiple targets including ANXA5, EZR, MSN and VIM. 248941539944347424605319329 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organooxygen compounds Ethers Alkyl aryl ethers This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. Alkyl aryl ethers Azacyclic compoundsCarboxamidinesCarboximidamidesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsOxacyclic compoundsPropargyl-type 1,3-dipolar organic compoundsThiophenes Alkyl aryl etherAmidineAromatic heteropolycyclic compoundAzacycleCarboximidamideCarboxylic acid amidineHeteroaromatic compoundHydrocarbon derivativeImidolactamOrganic 1,3-dipolar compoundOrganoheterocyclic compoundOrganonitrogen compoundOxacyclePropargyl-type 1,3-dipolar organic compoundThiophene dcmH`FxPBDieg|jeZeZjjEh@ 329 [H][C@]1(C)CN=C(N)C2=C(O1)C=CS2 InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1 TUOXPJFCQDMQOX-YFKPBYRVSA-N C8H10N2OS 6.713871872240666 47.61 48.0152 !BbOvH@oy`BHXa}mpJH@oyg~@Oy@Oyh`BbGw~@Oyb@JH@ha}`C~@H`B`BH_[\Bb@K~_p :urTrtM8uDq0GEZnNmGVP2HG48qNY920Fna14603Gk92FW!@105XKH188Z0@PFcG4021021X84504I40a8I0 DB07070 (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid small molecule 427.3894 solid Peroxisome proliferator-activated receptor delta BE0001007 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q03181 Peroxisome proliferator-activated receptor delta 6p21.2-p21.1 Human nucleoplasmnucleusRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingsequence-specific DNA bindingdrug bindingzinc ion bindingsteroid hormone receptor activityDNA bindingtranscription factor activity, sequence-specific DNA bindinglipid bindinglinoleic acid bindingkeratinocyte proliferationpositive regulation of phosphatidylinositol 3-kinase signalingnegative regulation of transcription, DNA-templatedfatty acid beta-oxidationnegative regulation of myoblast differentiationnegative regulation of transcription from RNA polymerase II promoterfatty acid transportgene expressionpositive regulation of myoblast proliferationcholesterol metabolic processgeneration of precursor metabolites and energydecidualizationtranscription initiation from RNA polymerase II promoterpositive regulation of skeletal muscle tissue regenerationpositive regulation of fat cell differentiationglucose transportregulation of satellite cell proliferationglucose metabolic processcellular response to hypoxianegative regulation of epithelial cell proliferationapoptotic signaling pathwayadipose tissue developmentcell differentiationfatty acid catabolic processpositive regulation of transcription, DNA-templatedintracellular receptor signaling pathwaykeratinocyte migrationapoptotic processembryo implantationcell-substrate adhesionaxon ensheathmentwound healingregulation of transcription from RNA polymerase II promotercell proliferationlipid metabolic process Zinc ion binding Ligand-activated transcription factor. Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Has a preference for poly-unsaturated fatty acids, such as gamma-linoleic acid and eicosapentanoic acid. Once activated by a ligand, the receptor binds to promoter elements of target genes. Regulates the peroxisomal beta-oxidation pathway of fatty acids. Functions as transcription activator for the acyl-CoA oxidase gene. Decreases expression of NPC1L1 once activated by a ligand. 11711595994435419886317401 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Benzamides This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group. N-benzylbenzamides 2-halobenzoic acids and derivativesAlkyl aryl ethersAlkyl fluoridesAnisolesAryl fluoridesBenzoyl derivativesBenzylaminesCarbonyl compoundsCarboxylic acidsFluorobenzenesHydrocarbon derivativesMethoxybenzenesMonocarboxylic acids and derivativesOrganofluoridesOrganonitrogen compoundsPhenylmethylaminesPhenylpropanoic acidsSecondary carboxylic acid amidesVinylogous halides 2-halobenzoic acid or derivatives3-phenylpropanoic-acidAlkyl aryl etherAlkyl fluorideAlkyl halideAnisoleAromatic homomonocyclic compoundAryl fluorideAryl halideBenzoic acid or derivativesBenzoylBenzylamineCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid derivativeEtherFluorobenzeneHalobenzeneHalobenzoic acid or derivativesHydrocarbon derivativeMethoxybenzeneMonocarboxylic acid or derivativesN-benzylbenzamideOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPhenol etherPhenylmethylamineSecondary carboxylic acid amideVinylogous halide fg`P`A\SlxI@taZP]HYEEDhemHkEDdbhhfRJvBAbjhHHjf``L`@ 401 [H][C@](CC)(CC1=CC(CNC(=O)C2=C(F)C=C(C=C2)C(F)(F)F)=C(OC)C=C1)C(O)=O InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1 BDLLIPYDNFENMY-ZDUSSCGKSA-N C21H21F4NO4 12.150786603200991 4.076213432358954 -1.8979475435255666 75.63 102.38310000000001 !BbOrHXc|g~HXc}mvHOybOvH_yXAi`YQi`KF_@ibnDFf@ZXLBfJxP nucleuschromosomecentrosomespindlehistone kinase activity (H3-T3 specific)ATP bindingprotein kinase activityprotein localization to chromosome, centromeric regionhistone H3-T3 phosphorylation involved in chromosome passenger complex localization to kinetochoremitotic sister chromatid cohesionregulation of spindle checkpointprotein phosphorylationintracellular signal transduction Protein kinase activity Serine/threonine-protein kinase that phosphorylates histone H3 at 'Ser-3' (H3T3ph) during mitosis. This positions and activates AURKB and other components of the chromosomal passenger complex (CPC) at centromeres to ensure proper chromatid cohesion, metaphase alignment and normal progression through the cell cycle. 4693711599444475IZZ PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Azoles Imidazoles This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Phenylimidazoles AminopyridazinesAzacyclic compoundsHeteroaromatic compoundsHydrocarbon derivativesImidolactamsN-substituted imidazolesPrimary alcoholsPrimary aromatic aminesSecondary alkylarylaminesSubstituted anilines 4-phenylimidazole5-phenylimidazoleAlcoholAmineAminopyridazineAnilineAromatic heteropolycyclic compoundAzacycleBenzenoidHeteroaromatic compoundHydrocarbon derivativeImidolactamMonocyclic benzene moietyN-substituted imidazoleOrganonitrogen compoundOrganooxygen compoundPrimary alcoholPrimary aminePrimary aromatic aminePyridazineSecondary aliphatic/aromatic amineSecondary amineSubstituted aniline fnsi@@LBTzhLbTRbaRfTtrTtYpRmjjfffPBJHHh@@ IZZ [H][C@](CO)(NC1=NN2C(C=C1)=NC=C2C1=CC(N)=CC=C1)C(C)C InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1 PUMVONFFLKPPIM-CQSZACIVSA-N C17H21N5O 19.449099524573278 15.096475144897532 4.383644108952864 88.47 103.7017 !BnESi@JBUnERxUJBUnER`eYV_jjB`e[aTzPB`e[aTgzjxUJBUnESf_p :xzxyq:EvzOfxXrMweKAQWb0DaJcO16a1865K0FKYk0xHc0F206V080V0ZJ1841k90404$@0F2F807430 DB06928 (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID small molecule 426.1408 solid Glutamate carboxypeptidase 2 BE0000568 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q04609 Glutamate carboxypeptidase 2 11p11.2 Human cytoplasmextracellular exosomemembraneintegral component of plasma membraneplasma membranecell surfacepeptidase activitydipeptidase activityAc-Asp-Glu bindingmetallocarboxypeptidase activitytetrahydrofolyl-poly(glutamate) polymer bindingmetal ion bindingcellular nitrogen compound metabolic processsmall molecule metabolic processfolic acid-containing compound metabolic processproteolysisC-terminal protein deglutamylationcellular amino acid biosynthetic process Tetrahydrofolyl-poly(glutamate) polymer binding Has both folate hydrolase and N-acetylated-alpha-linked-acidic dipeptidase (NAALADase) activity. Has a preference for tri-alpha-glutamate peptides. In the intestine, required for the uptake of folate. In the brain, modulates excitatory neurotransmission through the hydrolysis of the neuropeptide, N-aceylaspartylglutamate (NAAG), thereby releasing glutamate. Isoform PSM-4 and isoform PSM-5 would appear to be physiologically irrelevant. Involved in prostate tumor progression.Also exhibits a dipeptidyl-peptidase IV type activity. In vitro, cleaves Gly-Pro-AMC. 610278199443399481028624I PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Halobenzenes This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene. Iodobenzenes Aryl iodidesCarbonyl compoundsCarboxylic acidsDicarboxylic acids and derivativesHydrocarbon derivativesOrganoiodidesOrganophosphorus compounds Aromatic homomonocyclic compoundAryl halideAryl iodideCarbonyl groupCarboxylic acidCarboxylic acid derivativeDicarboxylic acid or derivativesHydrocarbon derivativeIodobenzeneOrganohalogen compoundOrganoiodideOrganooxygen compoundOrganophosphorus compound fju@q@IJ|GIPU`oCHhdleHUEDUJL`@ijijXPJ`u@@ 24I [H][C@@](CCC(O)=O)(C[P@](O)(=O)CC1=CC=C(I)C=C1)C(O)=O InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1 PPTCQJLGUKWAEP-SNVBAGLBSA-N C13H16IO6P 3.597885046863081 1.8249743934616864 111.89999999999999 85.13390000000001 !BShAgKMCRs|uN`Dz@f]~w@mCRosF{JvwwzYeXA|ZKAc~@K_}TqbwK_|mvwK_}ms~_{_}mvH[_| Peroxisome proliferator-activated receptor gamma BE0003728BE0000215 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 Q15788P37231 Nuclear receptor coactivator 1Peroxisome proliferator-activated receptor gamma 2p233p25 HumanHuman nucleoplasmnuclear chromatincytoplasmneuron projectiontranscription coactivator activityligand-dependent nuclear receptor bindinghistone acetyltransferase activityRNA polymerase II regulatory region DNA bindingandrogen receptor bindingRNA polymerase II transcription coactivator activityligand-dependent nuclear receptor transcription coactivator activitynuclear hormone receptor bindingchromatin bindingenzyme bindingprotein N-terminus bindinghippocampus developmentestrous cyclesmall molecule metabolic processcerebellum developmentmale mating behaviorresponse to retinoic acidcellular response to Thyroglobulin triiodothyroninepositive regulation of neuron differentiationpositive regulation of female receptivitytranscription, DNA-templatedpositive regulation of apoptotic processmale gonad developmentpositive regulation of transcription, DNA-templatedlabyrinthine layer morphogenesiscerebral cortex developmentresponse to estradiolregulation of thyroid hormone mediated signaling pathwayintracellular receptor signaling pathwaypositive regulation of transcription from RNA polymerase II promoterhistone H4 acetylationhypothalamus developmentandrogen receptor signaling pathwaypositive regulation of transcription from RNA polymerase II promoter by galactoseresponse to progesteronechromatin organizationcellular response to hormone stimulusregulation of cellular response to drugbile acid metabolic processlactationcellular lipid metabolic processbile acid and bile salt transportRNA polymerase II transcription factor complexGolgi apparatusintracellular membrane-bounded organellecytosolnucleusnucleoplasmperinuclear region of cytoplasmtranscription regulatory region DNA bindingenzyme bindingdrug bindingzinc ion bindingtranscription factor activity, sequence-specific DNA bindingactivating transcription factor bindingalpha-actinin bindingprostaglandin receptor activityarachidonic acid bindingretinoid X receptor bindingsteroid hormone receptor activityDNA bindingligand-dependent nuclear receptor transcription coactivator activityRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingcore promoter sequence-specific DNA bindingchromatin bindingRNA polymerase II regulatory region DNA bindingtranscriptional activator activity, RNA polymerase II transcription regulatory region sequence-specific bindingregulation of cholesterol transporter activityresponse to estrogencell maturationnegative regulation of interferon-gamma-mediated signaling pathwayinnate immune responsediet induced thermogenesisperoxisome proliferator activated receptor signaling pathwayresponse to metforminnegative regulation of transcription from RNA polymerase II promoterpositive regulation of sequence-specific DNA binding transcription factor activityfatty acid oxidationregulation of blood pressurenegative regulation of receptor biosynthetic processcellular response to retinoic acidresponse to coldnegative regulation of smooth muscle cell proliferationcellular response to insulin stimulusresponse to diureticresponse to vitamin Anegative regulation of sequestering of triglyceridecellular response to vitamin Enegative regulation of cell growthresponse to lipidnegative regulation of cholesterol storagelong-chain fatty acid transportgene expressionactivation of cysteine-type endopeptidase activity involved in apoptotic processwhite fat cell differentiationpositive regulation of transcription, DNA-templatedepithelial cell differentiationsignal transductionnegative regulation of macrophage derived foam cell differentiationtranscription initiation from RNA polymerase II promotercell fate commitmentresponse to low-density lipoprotein particleresponse to caffeineplacenta developmentpositive regulation of phagocytosis, engulfmentheart developmentpositive regulation of fat cell differentiationresponse to starvationregulation of transcription involved in cell fate commitmentresponse to retinoic acidregulation of circadian rhythmnegative regulation of collagen biosynthetic processpositive regulation of transcription from RNA polymerase II promotermonocyte differentiationresponse to immobilization stressnegative regulation of acute inflammatory responsecellular response to hyperoxiaorgan regenerationnegative regulation of pancreatic stellate cell proliferationlipid metabolic processpositive regulation of oligodendrocyte differentiationglucose homeostasiscellular response to prostaglandin E stimulusnegative regulation of telomerase activityG-protein coupled receptor signaling pathwaylipoprotein transportresponse to mechanical stimulusnegative regulation of transcription, DNA-templatedlipid homeostasispositive regulation of fatty acid oxidationcellular response to lithium ionrhythmic processresponse to nutrientbrown fat cell differentiationlow-density lipoprotein particle receptor biosynthetic process Transcription coactivator activityZinc ion binding Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3.Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE) and modulates the transcription of its target genes, such as acyl-CoA oxidase. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis. ARF6 acts as a key regulator of the tissue-specific adipocyte P2 (aP2) enhancer. Acts as a critical regulator of gut homeostasis by suppressing NF-kappa-B-mediated proinflammatory responses. Plays a role in the regulation of cardiovascular circadian rhythms by regulating the transcription of ARNTL/BMAL1 in the blood vessels (By similarity). 9549225994433797828145208 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoles 2,4,5-trisubstituted oxazolesAryl chloridesAzacyclic compoundsCarbonyl compoundsCarboxylic acidsChlorobenzenesDialkyl ethersHeteroaromatic compoundsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganochloridesOrganonitrogen compoundsOxacyclic compoundsSubstituted pyrroles 2,4,5-trisubstituted 1,3-oxazoleAromatic heteropolycyclic compoundAryl chlorideAryl halideAzacycleAzoleBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeChlorobenzeneDialkyl etherEtherHalobenzeneHeteroaromatic compoundHydrocarbon derivativeIndoleMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganochlorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundOxacycleOxazolePyrroleSubstituted pyrrole eodTBH@AGNIck`HaIfV]wYe_VVVIEMHljfhHIJjhDBjfab@Z`@ 208 [H][C@@](CC1=CC2=C(C=C1)N(CC1=C(C)OC(=N1)C1=C(Cl)C=CC=C1)C=C2)(OCC)C(O)=O InChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1 PAWOPJKHTZCKMT-QFIPXVFZSA-N C24H23ClN2O4 4.024689047321324 0.3735113395757502 77.49 128.7977 !Bmrw_x@g~wK\B`Bw@k_}mpI}m{\B@hc~@K]}mpK~@K]}mpJw@k]}`Bw@ox@_x@k\B cytoplasmprotein complexnucleusnuclear chromatincytosoltranscription factor activity, sequence-specific DNA bindingprotein dimerization activitytranscription regulatory region DNA bindingchromatin bindingRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingtranscription factor bindingzinc ion bindingbeta-catenin bindingRNA polymerase II transcription factor bindingATPase bindingenzyme bindingDNA bindingRNA polymerase II core promoter proximal region sequence-specific DNA bindingtranscriptional activator activity, RNA polymerase II core promoter proximal region sequence-specific bindingreceptor bindingandrogen bindingandrogen receptor activityintracellular receptor signaling pathwayandrogen receptor signaling pathwaypositive regulation of transcription, DNA-templatedtransportpositive regulation of cell differentiationnegative regulation of cell proliferationprostate gland developmentcell growthpositive regulation of phosphorylationpositive regulation of transcription from RNA polymerase II promoterpositive regulation of transcription from RNA polymerase III promotersmall GTPase mediated signal transductionpositive regulation of cell proliferationprotein oligomerizationcell-cell signalingsignal transductionsex differentiationregulation of establishment of protein localization to plasma membranetranscription, DNA-templatedpositive regulation of integrin biosynthetic processcell proliferationpositive regulation of gene expressiongene expressionnegative regulation of integrin biosynthetic processnegative regulation of extrinsic apoptotic signaling pathwaytranscription initiation from RNA polymerase II promoterpositive regulation of NF-kappaB transcription factor activity Zinc ion binding Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3 and ZIPK/DAPK3. 248928229944389024715019B5R PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organonitrogen compounds N-arylamides This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. N-arylamides Alkyl aryl ethersAlkyl fluoridesAryl chloridesAryl fluoridesBenzonitrilesCarbonyl compoundsChlorobenzenesFluorobenzenesHydrocarbon derivativesNitrilesOrganochloridesOrganofluoridesPhenol ethersSecondary carboxylic acid amidesTertiary alcohols AlcoholAlkyl aryl etherAlkyl fluorideAlkyl halideAromatic homomonocyclic compoundAryl chlorideAryl fluorideAryl halideBenzenoidBenzonitrileCarbonitrileCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeChlorobenzeneEtherFluorobenzeneHalobenzeneHydrocarbon derivativeMonocyclic benzene moietyN-arylamideNitrileOrganochlorideOrganofluorideOrganohalogen compoundOrganooxygen compoundPhenol etherSecondary carboxylic acid amideTertiary alcohol fcwQb`O[EipH`d`NPgHKdLbbbvRTfaTRTrdSNEkA@UUM@AUVDET@@ B5R C[C@](O)(COC1=CC=C(Cl)C(F)=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1 SSFVOEAXHZGTRJ-KRWDZBQOSA-N C18H13ClF4N2O3 13.823676206846297 11.946097777423835 -4.036680003743371 82.35 94.35050000000003 !BbGw~_x`BbGw~@H`BbGvH@mCMShATaAh_pJXkaLBYpIdZXAi`Fa|ka@ 994436726BD PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Fluorenes This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Fluorenes Carbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesOxime ethers Aromatic homopolycyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeFluoreneHydrocarbon derivativeMonocarboxylic acid or derivativesOrganonitrogen compoundOrganooxygen compoundOxime ether fj}a`@N@PqIn]YfUWuXNTeZjf`@@BBFJ@@ 6BD [H][C@](C)(CON=C1C2=C(C=CC=C2)C2=C1C=CC=C2)C(O)=O InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1 ZHFDVDMCVXUGGF-NSHDSACASA-N C17H15NO3 4.254552102195385 3.3923192277098986 58.89 79.3742 !BjjBUgzBUgzkf_{aTarn`e^YgzjxUH\khIVGJzBUzPB_jnYnERxUH\karoi@NY nucleoplasmfocal adhesiontrans-Golgi networkcytoplasmmitochondrionnucleusmetalloexopeptidase activitymanganese ion bindingaminopeptidase activityproteolysis Metalloexopeptidase activity Presumably involved in the processing and regular turnover of intracellular proteins. Catalyzes the removal of unsubstituted N-terminal amino acids from various peptides. 251382899944391923296554BEY PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Phenylpropanoic acids Carbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonoalkylaminesMonocarboxylic acids and derivativesOrganophosphorus compoundsPhenylpropylamines 3-phenylpropanoic-acidAmineAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compoundOrganophosphorus compoundPhenylpropylaminePrimary aliphatic aminePrimary amine fik`R@JPPZpOCIICEeDheCDdeb}ZMjjjf`@@@L@hqQr`@ BEY [H][C@@](CC1=CC=CC=C1)(C[P@](O)(=O)[C@]([H])(N)CCC1=CC=CC=C1)C(O)=O InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18+/m1/s1 QELOIXSGJMIHBZ-MSOLQXFVSA-N C19H24NO4P 4.667566684846758 -0.057131556680785955 9.915437562717246 100.61999999999999 97.68120000000002 !Bg}`C~g~wXc}mpK~_ymw~@Ha}bGvH@ox@bGw}mxa}@hbH@ha}b@K~_xa}bOw~_xc}g~w_Xa} cytoplasmprotein complexnucleusnuclear chromatincytosoltranscription factor activity, sequence-specific DNA bindingprotein dimerization activitytranscription regulatory region DNA bindingchromatin bindingRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingtranscription factor bindingzinc ion bindingbeta-catenin bindingRNA polymerase II transcription factor bindingATPase bindingenzyme bindingDNA bindingRNA polymerase II core promoter proximal region sequence-specific DNA bindingtranscriptional activator activity, RNA polymerase II core promoter proximal region sequence-specific bindingreceptor bindingandrogen bindingandrogen receptor activityintracellular receptor signaling pathwayandrogen receptor signaling pathwaypositive regulation of transcription, DNA-templatedtransportpositive regulation of cell differentiationnegative regulation of cell proliferationprostate gland developmentcell growthpositive regulation of phosphorylationpositive regulation of transcription from RNA polymerase II promoterpositive regulation of transcription from RNA polymerase III promotersmall GTPase mediated signal transductionpositive regulation of cell proliferationprotein oligomerizationcell-cell signalingsignal transductionsex differentiationregulation of establishment of protein localization to plasma membranetranscription, DNA-templatedpositive regulation of integrin biosynthetic processcell proliferationpositive regulation of gene expressiongene expressionnegative regulation of integrin biosynthetic processnegative regulation of extrinsic apoptotic signaling pathwaytranscription initiation from RNA polymerase II promoterpositive regulation of NF-kappaB transcription factor activity Zinc ion binding Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3 and ZIPK/DAPK3. 9824562994438948000309B68 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Anilides This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. Acetanilides AcetamidesAlkyl aryl ethersAlkyl fluoridesC-nitro compoundsCarbonyl compoundsHydrocarbon derivativesN-arylamidesNitrobenzenesOrganic nitritesOrganic oxoazanium compoundsOrganic saltsOrganic zwitterionsOrganofluoridesPhenol ethersPropargyl-type 1,3-dipolar organic compoundsSecondary carboxylic acid amidesTertiary alcohols AcetamideAcetanilideAlcoholAlkyl aryl etherAlkyl fluorideAlkyl halideAllyl-type 1,3-dipolar organic compoundAromatic homomonocyclic compoundC-nitro compoundCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeEtherHydrocarbon derivativeN-arylamideNitrobenzeneOrganic 1,3-dipolar compoundOrganic nitriteOrganic nitro compoundOrganic oxoazaniumOrganic saltOrganic zwitterionOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPhenol etherPropargyl-type 1,3-dipolar organic compoundSecondary carboxylic acid amideTertiary alcohol eo`\FLDNKMeMOHbk`IABPpdNIt{HiCEDheUMIlhdleICIejhHFJZj`@i``BH@@ B68 CC(=O)NC1=CC=C(OC[C@](C)(O)C(=O)NC2=CC(=C(C=C2)[N+]([O-])=O)C(F)(F)F)C=C1 InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1 YVXVTLGIDOACBJ-SFHVURJKSA-N C19H18F3N3O6 13.144035897964539 11.771730107988477 -4.0367323510455195 133.48 105.79540000000001 !Btl~@LUMgKAcRs}KOYV@@eMgFBpZXMKO`A`Fhc|mrfpHPk`C~@Ig_XAjw@ :UvzvOUfJjwYL9UUR9lkQvTaBHL8n0CgMz2EDHbGPl@DF5823U1Gh6soB0YG0NX114HV4FH11BFF0F0FZ08! DB08246 (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE small molecule 328.3558 solid Kinesin-like protein KIF11 BE0001852 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P52732 Kinesin-like protein KIF11 10q24.1 Human cytoplasmmembranespindle polemicrotubulekinesin complexspindlecytosolprotein kinase bindingprotein complex bindingATP bindingATP-dependent microtubule motor activity, plus-end-directedmicrotubule motor activitymitotic nuclear divisionmitotic spindle organizationantigen processing and presentation of exogenous peptide antigen via MHC class IImitotic centrosome separationspindle organizationchromosome segregationmicrotubule-based movementblood coagulationcell divisionmitotic spindle assemblyregulation of mitotic centrosome separation Protein kinase binding Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays. 118409689944471710015471N5T PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Pyrrolines Phenylpyrrolines This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. Phenylpyrrolines Aryl fluoridesAzacyclic compoundsFluorobenzenesHydrocarbon derivativesOrganofluoridesOrganooxygen compoundsPyrrolesPyrroline carboxylic acids and derivativesTertiary aminesUreas 2-phenylpyrrolineAmineAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleBenzenoidFluorobenzeneHalobenzeneHydrocarbon derivativeMonocyclic benzene moietyOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPyrrolePyrroline carboxylic acid or derivativesTertiary amineUrea fakQA@MIbBPMHILrsjoLoKIJtWlDCEU@pTDPUP@ N5T [H][C@]1(C=C(CN1C(=O)N(C)C)C1=CC(F)=CC=C1F)C1=CC=CC=C1 InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1 WFFMEXQHWXEKBV-SFHVURJKSA-N C19H18F2N2O -1.7733383728752194 23.55 90.1716 !Btl~@LUMgKAcRs}KOYV@@eMgFBpZXMKO`A`Fhc|mrfpHPk`C~@F@Zf]~wHPkilA`Ff@Zil@ :Uvzv;S:vytUUzCnvQvUyEnUgrFCj:2EiHbOPl@iF58H3U9Ih6soDFYG0Na114HV4GH1GBFFVF0HZV8F0 DB08239 (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE small molecule 397.4609 solid Kinesin-like protein KIF11 BE0001852 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P52732 Kinesin-like protein KIF11 10q24.1 Human cytoplasmmembranespindle polemicrotubulekinesin complexspindlecytosolprotein kinase bindingprotein complex bindingATP bindingATP-dependent microtubule motor activity, plus-end-directedmicrotubule motor activitymitotic nuclear divisionmitotic spindle organizationantigen processing and presentation of exogenous peptide antigen via MHC class IImitotic centrosome separationspindle organizationchromosome segregationmicrotubule-based movementblood coagulationcell divisionmitotic spindle assemblyregulation of mitotic centrosome separation Protein kinase binding Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays. 11675645994447109850374N2T PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Pyrrolines Phenylpyrrolines This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. Phenylpyrrolines AminopiperidinesAryl fluoridesAzacyclic compoundsDialkylaminesFluorobenzenesHydrocarbon derivativesOrganofluoridesOrganooxygen compoundsPyrrolesPyrroline carboxylic acids and derivativesTertiary aminesUreas 2-phenylpyrroline4-aminopiperidineAmineAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleBenzenoidFluorobenzeneHalobenzeneHydrocarbon derivativeMonocyclic benzene moietyOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPiperidinePyrrolePyrroline carboxylic acid or derivativesSecondary aliphatic amineSecondary amineTertiary amineUrea ek`\HD@MDch`I@rPrJJIQYIKQQKQZEIbQSPkkXzBAbj`XJJjHhEJ@@ N2T [H][C@]1(C=C(CN1C(=O)N(C)C1CCNCC1)C1=CC(F)=CC=C1F)C1=CC=CC=C1 InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1 NKLVBHMAIMEVEH-QFIPXVFZSA-N C23H25F2N3O 10.028934700888502 35.58 110.32799999999999 !Bnrnfwq|ZXFV{J{lkFa|XKA|Z@OxXT{lkL[@fV@Zs|tXTqh_ilBDJsFL[}`Fig_FENDJz[@f]}`Ff@ZilA`F` =v;U:vytU:UvzvvUyUrzirkS;UEjIbxTvTjkENTIUAIxasoiHnIFNaI54IZ7Im3OCFFcF8mZ2810 DB08037 (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide small molecule 459.5039 solid Kinesin-like protein KIF11 BE0001852 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P52732 Kinesin-like protein KIF11 10q24.1 Human cytoplasmmembranespindle polemicrotubulekinesin complexspindlecytosolprotein kinase bindingprotein complex bindingATP bindingATP-dependent microtubule motor activity, plus-end-directedmicrotubule motor activitymitotic nuclear divisionmitotic spindle organizationantigen processing and presentation of exogenous peptide antigen via MHC class IImitotic centrosome separationspindle organizationchromosome segregationmicrotubule-based movementblood coagulationcell divisionmitotic spindle assemblyregulation of mitotic centrosome separation Protein kinase binding Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays. 11655511994445089830249K30 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Pyrrolines Phenylpyrrolines This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. Phenylpyrrolines Alkyl fluoridesAminopiperidinesAryl fluoridesAzacyclic compoundsFluorobenzenesHydrocarbon derivativesOrganofluoridesPrimary alcoholsPyrrolesPyrroline carboxylic acids and derivativesTrialkylaminesUreas 2-phenylpyrroline4-aminopiperidineAlcoholAlkyl fluorideAlkyl halideAmineAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleBenzenoidFluorobenzeneHalobenzeneHydrocarbon derivativeMonocyclic benzene moietyOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPiperidinePrimary alcoholPyrrolePyrroline carboxylic acid or derivativesTertiary aliphatic amineTertiary amineUrea ehR\DL@MBodl`I@rPNdLbbbTVRTVbTRLVabvXdTtZf^~``XjjBXJJjhbpThzhVh@@ K30 [H][C@@]1(F)CN(C)CC[C@]1([H])N(C)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=CC(F)=CC=C1F InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1 MYBGWENAVMIGMM-GIFXNVAJSA-N C25H28F3N3O2 14.60782727048904 6.980389980548063 47.02 121.20959999999998 !BbOvHHc}bOs~@Hc}g~HHa}bOvH@hc|bOvHOybOvH__ybGt :UvzvU:KzxvytvUrBmSfACiAfU4VSBzdh@83G98K7aVk68mGV0q!96cF2o0843V2V404)NV0V8F0 DB07736 (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide small molecule 297.392 solid Beta-secretase 1 BE0000988 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P56817 Beta-secretase 1 11q23.2-q23.3 Human cell surfaceaxonGolgi apparatusintegral component of membraneendosome membraneintegral component of plasma membranetrans-Golgi networkendoplasmic reticulum lumenmultivesicular bodyGolgi-associated vesicle lumenendosomecytoplasmic vesicle membraneplasma membranelate endosomeenzyme bindingbeta-amyloid bindingpeptidase activitybeta-aspartyl-peptidase activityaspartic-type endopeptidase activityprotein catabolic processcellular protein metabolic processproteolysisbeta-amyloid metabolic processmembrane protein ectodomain proteolysis Peptidase activity Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase. 2513425199444207F1J PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides AlkylthiolsAralkylaminesAryl fluoridesAzacyclic compoundsBenzylaminesCarbonyl compoundsDialkylaminesFluorobenzenesHydrocarbon derivativesN-alkylpiperazinesOrganofluoridesPhenylmethylaminesPiperazine carboxamidesSecondary carboxylic acid amidesTrialkylamines 1,4-diazinaneAlkylthiolAlpha-amino acid amideAmineAralkylamineAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleBenzenoidBenzylamineCarbonyl groupCarboxamide groupCarboxylic acid amideFluorobenzeneHalobenzeneHydrocarbon derivativeMonocyclic benzene moietyN-alkylpiperazineOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPhenylmethylaminePiperazinePiperazine-2-carboxamideSecondary aliphatic amineSecondary amineSecondary carboxylic acid amideTertiary aliphatic amineTertiary amine fbuqA@L\UP@QfPRU[eWYWUjJZijjh@JHLH@@ F1J [H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCS InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1 CEXXKSSFAKABEN-ZDUSSCGKSA-N C14H20FN3OS 14.965196608253265 10.075673729395909 8.059941374631617 44.370000000000005 80.59620000000001 !BmpJw_[\Bmwvw@ox@mwvw@oymwvw__yg~w_[\Bg~w_[]}g~w_P :UvzvU:KzxvytvSrBmUAACiAjU4VSBzdh@83G98K5aVk68mGV0q!d6cF2o0843V2VJ04)FV0V8F0 DB07737 (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide small molecule 311.418 solid Beta-secretase 1 BE0000988 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P56817 Beta-secretase 1 11q23.2-q23.3 Human cell surfaceaxonGolgi apparatusintegral component of membraneendosome membraneintegral component of plasma membranetrans-Golgi networkendoplasmic reticulum lumenmultivesicular bodyGolgi-associated vesicle lumenendosomecytoplasmic vesicle membraneplasma membranelate endosomeenzyme bindingbeta-amyloid bindingpeptidase activitybeta-aspartyl-peptidase activityaspartic-type endopeptidase activityprotein catabolic processcellular protein metabolic processproteolysisbeta-amyloid metabolic processmembrane protein ectodomain proteolysis Peptidase activity Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase. 2513425299444208F1K PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides AlkylthiolsAralkylaminesAryl fluoridesAzacyclic compoundsBenzylaminesCarbonyl compoundsDialkylaminesFluorobenzenesHydrocarbon derivativesN-alkylpiperazinesOrganofluoridesPhenylmethylaminesPiperazine carboxamidesSecondary carboxylic acid amidesTrialkylamines 1,4-diazinaneAlkylthiolAlpha-amino acid amideAmineAralkylamineAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleBenzenoidBenzylamineCarbonyl groupCarboxamide groupCarboxylic acid amideFluorobenzeneHalobenzeneHydrocarbon derivativeMonocyclic benzene moietyN-alkylpiperazineOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPhenylmethylaminePiperazinePiperazine-2-carboxamideSecondary aliphatic amineSecondary amineSecondary carboxylic acid amideTertiary aliphatic amineTertiary amine fjmqA@BBtp@PVPRUVyUvU}FSfjfjj`@hap`@ F1K [H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCCS InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1 OYTFYWWLBPDTNS-AWEZNQCLSA-N C15H22FN3OS 14.980614981262775 10.192661425316258 8.060960418017032 44.370000000000005 85.30760000000001 !B`BH@k\BbGvw__yb@Jw@oybOvH__x@mwvwXc|mpJwOyLXCOs]~fJxRLP [rzy:yzujbwyUfnCjfhUpVopzbW@TblwFZiZV46fmJ4Bm1chDe4kV5ge049VJ0J408VV2!80VX0G0 DB07627 (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE small molecule 351.464 solid Calpain-1 catalytic subunit BE0003346 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P07384 Calpain-1 catalytic subunit 11q13 Human cytoplasmmitochondrionfocal adhesionmembraneplasma membranelysosomecytosolextracellular exosomecalcium ion bindingcalcium-dependent cysteine-type endopeptidase activityextracellular matrix disassemblyextracellular matrix organizationpositive regulation of cell proliferationmammary gland involutionprotein autoprocessingproteolysisreceptor catabolic process Calcium-dependent cysteine-type endopeptidase activity Calcium-regulated non-lysosomal thiol-protease which catalyze limited proteolysis of substrates involved in cytoskeletal remodeling and signal transduction. 68577119944409821613589D5G PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Carbohydrates and carbohydrate conjugatesCarbonyl compoundsHemiacetalsHydrocarbon derivativesN-acyl aminesN-phenylthioureasOrganic thiocarbonic acid derivativesOrganonitrogen compoundsOxacyclic compoundsOxolanesSecondary carboxylic acid amidesThioureas Alpha-amino acid amideAromatic heteromonocyclic compoundBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid amideFatty acylFatty amideHemiacetalHydrocarbon derivativeMonocyclic benzene moietyN-acyl-amineN-phenylthioureaOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundOxacycleOxolaneSaccharideSecondary carboxylic acid amideThiocarbonic acid derivativeThiourea fasqb@DXlZoPAFQQIQQIQHjZE[WjmZhJAhjjhlThCPv`@ D5G [H][C@@](CC(C)C)(NC(=S)NC1=CC=CC=C1)C(=O)N[C@]1([H])CO[C@]([H])(O)C1 InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1 DBPWWBMTZYJGGV-KKUMJFAQSA-N C17H25N3O3S 12.41333424337871 9.432995242264465 -2.6727666494036573 82.62 97.6827 !B`Bw@h`B`Bw__x@b@Jw@oympJH@k]}bGw~@K\Bb@JH@ox@`BH@` :xzCqslde4mZ0EgHsVhXSHH1Z0F9Y924FHVl02k2lkG6FG01@1V5aKH_1dc882F814180c05V@55!G4J2010 DB08517 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one small molecule 3O38P61299 286.2794 solid 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ BE0003757 Helicobacter pylori Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q5G940 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ Helicobacter pylori 3-hydroxyoctanoyl-[acyl-carrier-protein] dehydratase activity Involved in unsaturated fatty acids biosynthesis. Catalyzes the dehydration of short chain beta-hydroxyacyl-ACPs and long chain saturated and unsaturated beta-hydroxyacyl-ACPs.Involved in unsaturated fatty acids biosynthesis. Catalyzes the dehydration of short chain beta-hydroxyacyl-ACPs and long chain saturated and unsaturated beta-hydroxyacyl-ACPs (By similarity). 735719944498866249SAK PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids This compound belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 7-O-methylated flavonoids 4'-hydroxyflavonoids5-hydroxyflavonoidsAlkyl aryl ethersAnisolesAryl alkyl ketonesChromonesFlavanonesHydrocarbon derivativesMethoxyphenolsOxacyclic compoundsVinylogous acids 1-benzopyran4'-hydroxyflavonoid5-hydroxyflavonoid7-methoxyflavonoid-skeletonAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundAryl alkyl ketoneAryl ketoneBenzenoidBenzopyranCarbonyl groupChromaneChromoneEtherFlavanFlavanoneHydrocarbon derivativeHydroxyflavonoidKetoneMethoxyphenolMonocyclic benzene moietyOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolVinylogous acid fj}AP@@\exnQQQJJKFIIHlxht\mAQDAAEAAe@@ SAK [H][C@]1(CC(=O)C2=C(O1)C=C(OC)C=C2O)C1=CC=C(O)C=C1 InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 DJOJDHGQRNZXQQ-AWEZNQCLSA-N C16H14O5 10.030780421501772 9.331411304247268 -3.9124888523211405 75.99000000000001 75.77210000000001 !B`BwHc|`C~@K\Bb@JH@hc}`BH@k\Bb@K~@Hc}`BH@h`BbOrH__x@b@JH@ha}`C~@H`Bg~HK_|`BwXc| >U:rrxzTvzUv8rmSAQijDSCWhDBryXEDXWAQoG6m3e7IKVnalbCNWnGKW7Fd5Am4X55Wi467o7G108VF DB07113 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE small molecule 469.4838 solid Renin BE0000270 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P00797 Renin 1q32 Human extracellular regionplasma membraneextracellular spacelysosomepeptidase activityreceptor bindingaspartic-type endopeptidase activitycellular protein metabolic processhormone-mediated signaling pathwaykidney developmentmale gonad developmentrenin-angiotensin regulation of aldosterone productionmesonephros developmentproteolysisresponse to lipopolysaccharideregulation of blood pressureresponse to immobilization stressresponse to cGMPregulation of MAPK cascadecellular response to drugangiotensin maturationbeta-amyloid metabolic processcell maturationresponse to cAMPdrinking behavior Receptor binding Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney. 2084315699443584201532264IG PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Phenylpyrimidines Alkyl aryl ethersAminopyrimidines and derivativesAryl fluoridesAzacyclic compoundsBenzomorpholinesBenzoxazinonesCarbonyl compoundsDialkyl ethersFluorobenzenesHeteroaromatic compoundsHydrocarbon derivativesImidolactamsLactamsOrganofluoridesOxacyclic compoundsPrimary aromatic aminesTertiary aminesTertiary carboxylic acid amides 5-phenylpyrimidineAlkyl aryl etherAmineAminopyrimidineAromatic heteropolycyclic compoundAryl fluorideAryl halideAzacycleBenzenoidBenzomorpholineBenzoxazineBenzoxazinoneCarbonyl groupCarboxamide groupCarboxylic acid derivativeDialkyl etherEtherFluorobenzeneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeImidolactamLactamMonocyclic benzene moietyOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundOxacycleOxazinanePrimary aminePrimary aromatic amineTertiary amineTertiary carboxylic acid amide edZZLD@KMckhYCN`IAbPrJIJHqJJYIKIJIQSET\VNIEW_PAETpPQTDQEDD@e@@ 4IG [H][C@]1(OC2=C(C=C(C=C2)C2=C(N)N=C(N)N=C2CC)N(CCCOC)C1=O)C1=CC(F)=CC(F)=C1 InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1 KHZQOXQOUCGGGA-NRFANRHFSA-N C24H25F2N5O3 17.246023256560214 7.774410326905762 116.59 125.3198 !Bg~w_Xa}mpJH@k\B@ha}mxa}b@JH_X`BbGvH@ha}`ANo}CRmrHLBYJ{mTnqh_Fa|knp ?U:TjzCEyjCyheTJCKIsawf012HkoKLiVs8k1qo0Z1@10104Jk92Z14fW0G82W2Fw0201!6!2a0IV DB06982 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid small molecule 374.4739 solid S-phase kinase-associated protein 1 BE0003767 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P63208 S-phase kinase-associated protein 1 5q31 Human cytosolCul7-RING ubiquitin ligase complexextracellular exosomeSCF ubiquitin ligase complexnucleoplasmubiquitin-protein transferase activityinnate immune responseSCF-dependent proteasomal ubiquitin-dependent protein catabolic processNIK/NF-kappaB signalingtoll-like receptor 5 signaling pathwayFc-epsilon receptor signaling pathwaypositive regulation of ubiquitin-protein ligase activity involved in regulation of mitotic cell cycle transitiontoll-like receptor 9 signaling pathwaystimulatory C-type lectin receptor signaling pathwayregulation of ubiquitin-protein ligase activity involved in mitotic cell cycletoll-like receptor signaling pathwaycircadian rhythmtumor necrosis factor-mediated signaling pathwaytoll-like receptor TLR1G2/M transition of mitotic cell cycleMyD88-dependent toll-like receptor signaling pathwaytoll-like receptor TLR6mitotic cell cycleMyD88-independent toll-like receptor signaling pathwayTRIF-dependent toll-like receptor signaling pathwayG1/S transition of mitotic cell cyclestress-activated MAPK cascadeprotein ubiquitinationT cell receptor signaling pathwaytoll-like receptor 10 signaling pathwayNotch signaling pathwaytoll-like receptor 2 signaling pathwayviral processtoll-like receptor 3 signaling pathwayhistone H2A monoubiquitinationanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processtoll-like receptor 4 signaling pathway Ubiquitin-protein transferase activity Essential component of the SCF (SKP1-CUL1-F-box protein) ubiquitin ligase complex, which mediates the ubiquitination of proteins involved in cell cycle progression, signal transduction and transcription. In the SCF complex, serves as an adapter that links the F-box protein to CUL1. The functional specificity of the SCF complex depends on the F-box protein as substrate recognition component. SCF(BTRC) and SCF(FBXW11) direct ubiquitination of CTNNB1 and participate in Wnt signaling. SCF(FBXW11) directs ubiquitination of phosphorylated NFKBIA. SCF(BTRC) directs ubiquitination of NFKBIB, NFKBIE, ATF4, SMAD3, SMAD4, CDC25A, FBXO5, CEP68 and probably NFKB2 (PubMed:25704143). SCF(SKP2) directs ubiquitination of phosphorylated CDKN1B/p27kip and is involved in regulation of G1/S transition. SCF(SKP2) directs ubiquitination of ORC1, CDT1, RBL2, ELF4, CDKN1A, RAG2, FOXO1A, and probably MYC and TAL1. SCF(FBXW7) directs ubiquitination of cyclin E, NOTCH1 released notch intracellular domain (NICD), and probably PSEN1. SCF(FBXW2) directs ubiquitination of GCM1. SCF(FBXO32) directs ubiquitination of MYOD1. SCF(FBXO7) directs ubiquitination of BIRC2 and DLGAP5. SCF(FBXO33) directs ubiquitination of YBX1. SCF(FBXO11) directs ubiquitination of BCL6 and DTL but does not seem to direct ubiquitination of TP53. SCF(BTRC) mediates the ubiquitination of NFKBIA at 'Lys-21' and 'Lys-22'; the degradation frees the associated NFKB1-RELA dimer to translocate into the nucleus and to activate transcription. SCF(CCNF) directs ubiquitination of CCP110. SCF(FBXL3) and SCF(FBXL21) direct ubiquitination of CRY1 and CRY2. SCF(FBXO9) directs ubiquitination of TTI1 and TELO2. SCF(FBXO10) directs ubiquitination of BCL2. 24768548994434532S8 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Indole-3-acetic acid derivatives Amino fatty acidsAzacyclic compoundsBenzenoidsBranched fatty acidsCarbonyl compoundsCarboxylic acidsDicarboxylic acids and derivativesHeteroaromatic compoundsHeterocyclic fatty acidsHydrocarbon derivativesIndolesMedium-chain fatty acidsOrganonitrogen compoundsSubstituted pyrroles Amino fatty acidAromatic heteropolycyclic compoundAzacycleBenzenoidBranched fatty acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeDicarboxylic acid or derivativesFatty acidFatty acylHeteroaromatic compoundHeterocyclic fatty acidHydrocarbon derivativeIndoleIndole-3-acetic acid derivativeMedium-chain fatty acidOrganonitrogen compoundOrganooxygen compoundPyrroleSubstituted pyrrole fmgPP@L]@cI\bbRdURRTTTTQVkvZvjjjjjVB@bCj@@ 2S8 [H][C@@](CCCCCCNC(=O)OC(C)(C)C)(C(O)=O)C1=CNC2=C1C=CC=C2 InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1 AWVCKFLATUTBCX-INIZCTEOSA-N C21H30N2O4 15.668319033660314 4.760362148784026 91.42 104.49080000000001 !BmpK~@K]}b@Jw@k\BbOrw_[]}mpK~@K]}@k^w__vHmpJw_[\Bg~w_[_}g~w[]} cytoplasmprotein complexnucleusnuclear chromatincytosoltranscription factor activity, sequence-specific DNA bindingprotein dimerization activitytranscription regulatory region DNA bindingchromatin bindingRNA polymerase II transcription factor activity, ligand-activated sequence-specific DNA bindingtranscription factor bindingzinc ion bindingbeta-catenin bindingRNA polymerase II transcription factor bindingATPase bindingenzyme bindingDNA bindingRNA polymerase II core promoter proximal region sequence-specific DNA bindingtranscriptional activator activity, RNA polymerase II core promoter proximal region sequence-specific bindingreceptor bindingandrogen bindingandrogen receptor activityintracellular receptor signaling pathwayandrogen receptor signaling pathwaypositive regulation of transcription, DNA-templatedtransportpositive regulation of cell differentiationnegative regulation of cell proliferationprostate gland developmentcell growthpositive regulation of phosphorylationpositive regulation of transcription from RNA polymerase II promoterpositive regulation of transcription from RNA polymerase III promotersmall GTPase mediated signal transductionpositive regulation of cell proliferationprotein oligomerizationcell-cell signalingsignal transductionsex differentiationregulation of establishment of protein localization to plasma membranetranscription, DNA-templatedpositive regulation of integrin biosynthetic processcell proliferationpositive regulation of gene expressiongene expressionnegative regulation of integrin biosynthetic processnegative regulation of extrinsic apoptotic signaling pathwaytranscription initiation from RNA polymerase II promoterpositive regulation of NF-kappaB transcription factor activity Zinc ion binding Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3 and ZIPK/DAPK3. 24892823994435103B6 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organonitrogen compounds N-arylamides This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. N-arylamides Alkyl aryl ethersAryl iodidesBenzonitrilesCarbonyl compoundsHydrocarbon derivativesIodobenzenesNitrilesOrganoiodidesPhenol ethersSecondary carboxylic acid amidesTertiary alcohols AlcoholAlkyl aryl etherAromatic homomonocyclic compoundAryl halideAryl iodideBenzenoidBenzonitrileCarbonitrileCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeEtherHalobenzeneHydrocarbon derivativeIodobenzeneMonocyclic benzene moietyN-arylamideNitrileOrganohalogen compoundOrganoiodideOrganooxygen compoundPhenol etherSecondary carboxylic acid amideTertiary alcohol fikqb@NRGjpPUfQQQIHjZSYQIYLEUlDFTuU@AXPLP@ 3B6 C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC=C(C#N)C(I)=C1 InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1 RXSZCFAPSDTELY-SFHVURJKSA-N C18H14IN3O3 13.822792895892125 11.947120387829477 -4.036684744499637 106.14000000000001 102.43970000000003 !Bmwtqo|Rwydknrn{wygOtk]}mpK~_{_}g~w@ha}mwvw[\Bg~w@k]}mwvw[\Bg~w@` :Uvzv;SzxvyvzEjBmyvQhbCQUhYLCjrxXEEmhFDrtZGLfLyz8vZ0pwsZfnKvjW71d_80K1349N1J891V0k0 DB07793 (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE small molecule 402.855 solid Glycogen phosphorylase, muscle form BE0000916 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P11217 Glycogen phosphorylase, muscle form 11q12-q13.2 Human cytoplasmsarcoplasmic reticulumcytosolextracellular exosomedrug bindingpyridoxal phosphate bindingAMP bindingcarbohydrate bindingglycogen phosphorylase activitycarbohydrate metabolic processglucose metabolic processglycogen catabolic processglycogen metabolic processresponse to cAMPresponse to hypoxiacellular calcium ion homeostasissmall molecule metabolic process Pyridoxal phosphate binding Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties. 4693709399444264FRY PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids and derivatives Alkyl chloridesAminoquinolines and derivativesAzacyclic compoundsBenzenoidsCarbonyl compoundsDihydrothiophenesHydrocarbon derivativesHydroquinolinesHydroquinolonesImidothiolactonesLactamsOrganochloridesPrimary carboxylic acid amidesPropargyl-type 1,3-dipolar organic compoundsSecondary carboxylic acid amidesTertiary aminesTertiary carboxylic acid amidesThioethers 2,5-dihydrothiopheneAlkyl chlorideAlkyl halideAmineAminoquinolineAromatic heteropolycyclic compoundAzacycleBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid amideHydrocarbon derivativeImidothiolactoneLactamN-acyl-alpha amino acid or derivativesOrganic 1,3-dipolar compoundOrganochlorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPrimary carboxylic acid amidePropargyl-type 1,3-dipolar organic compoundQuinoloneSecondary carboxylic acid amideTertiary amineTertiary carboxylic acid amideTetrahydroquinolineTetrahydroquinoloneThioether fmoIa@FZBmWi`bDABSJkmlsrjlRgAQSt]TmSUMTDCRBHTFh@@ FRY [H][C@@]1(Cl)SC2=NC(=CC2=C1)C(=O)N[C@@]1([H])CC2=C(C=CC=C2)N(CC(N)=O)C1=O InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1 ACSGSLPOHKRZCY-GXTWGEPZSA-N C18H15ClN4O3S 13.013957217187805 11.403107551024839 1.4456453156486568 104.86 104.00110000000002 !B`CDBmuRDs\@imCMKF^L\wOs\~L\wOKF^LXANs\|lYpC~YQ|ZGqaSg}}mpJw :UvUYtM9R7w0LAfU8FVX8Nc0BN_dV904Ms078X029k84W0W22R49!J8N8dW5mGVx11VV24!4V1QFW0VVFF0 DB07137 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE small molecule 337.3758 solid Cyclin-A2Cyclin-dependent kinase 2 BE0003734BE0001072 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P20248P24941 Cyclin-A2Cyclin-dependent kinase 2 4q25-q31 HumanHuman nucleoplasmfemale pronucleusmale pronucleuscytoplasmnucleusGolgi apparatuspositive regulation of fibroblast proliferationmitotic nuclear divisionregulation of cyclin-dependent protein serine/threonine kinase activitypositive regulation of transcription, DNA-templatedresponse to estradiolRas protein signal transductionG2/M transition of mitotic cell cyclemitotic cell cycleviral processorgan regenerationcell divisionresponse to glucagonmitotic G2 DNA damage checkpointcentrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cycle Metal ion binding Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity). 9601217994436087875343529 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Azolidines Imidazolidines This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group. Phenylimidazolidines Azacyclic compoundsAzo compoundsCarbonyl compoundsCarboxylic acid amidesCyclic alcohols and derivativesHydrocarbon derivativesImidazolidinonesN-acyliminesPhenylacetamidesPhenylpropylaminesPropargyl-type 1,3-dipolar organic compoundsTertiary aminesUreas AmineAromatic heteromonocyclic compoundAzacycleAzo compoundBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid derivativeCyclic alcoholHydrocarbon derivativeImidazolidinoneMonocyclic benzene moietyN-acylimineOrganic 1,3-dipolar compoundOrganonitrogen compoundOrganooxygen compoundPhenylacetamidePhenylimidazolidinePhenylpropylaminePropargyl-type 1,3-dipolar organic compoundTertiary amineUrea figh`@DXBdhOYEEDhTlhhUDliQbmEkt[UP@ULtmTU@uD@h 529 O=C(\N=C1/N=NC(=C1)C1CC1)[C@](C)([H])C1=CC=C(C=C1)N1CCNC1=O InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16-/t11-/m0/s1 JPAWNIKVRIVDBT-PORMKJMCSA-N C18H19N5O2 15.749810741756125 15.081120015887048 -3.1963146129638926 86.48999999999998 93.1419 !Bmwvw@oymwvH__yb@JH_Xa}b@JH_P xPsr4L0r820k01BVlF0VVB#48J!9206!404#F!V0V#F4%94&40V0204V!1JF#6030 DB07896 (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid small molecule 168.1467 solid 4-hydroxymandelate synthase BE0004115 Amycolatopsis orientalis Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 O52791 4-hydroxymandelate synthase Amycolatopsis orientalis iron ion binding4-hydroxyphenylpyruvate dioxygenase activity4-hydroxymandelate synthase activityaromatic amino acid family metabolic processvancomycin biosynthetic process Iron ion binding Required to synthesize hydroxyphenylglycine, a recurring skeletal component of nonproteinogenic macrocyclic peptide antibiotics such as vancomycin. Catalyzes the conversion of p-hydroxyphenylpyruvate to p-hydroxymandelate. The decarboxylation and hydroxylation activities of HmaS show novel and distinct regioselectivity, compared to all other known p-hydroxyphenylpyruvate dioxygenases, by hydroxylating the benzylic position of the substrate instead of the phenyl ring. 43994099444367388970HHH PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetic acid derivatives This compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic acid derivatives Alpha hydroxy acids and derivativesAromatic alcoholsCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesPhenols and derivativesSecondary alcohols AlcoholAlpha-hydroxy acidAromatic alcoholAromatic homomonocyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeHydroxy acidMonocarboxylic acid or derivativesOrganooxygen compoundPhenolPhenylacetateSecondary alcohol dcLB@@PmR[nUyUj`@bLh@ HHH [H][C@@](O)(C(O)=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1 YHXHKYRQLYQUIH-ZETCQYMHSA-N C8H8O4 9.475213707677849 3.3028147671822787 -4.105652938089659 77.76 40.6847 !BPNZjxCS{Ra@yd[@_uDt~paBM{pMTDCfo`B~@CS{M{pwoDCfMOl ;UfUzv7UUYdyjAYd_9DUKkJJbAzOV0V3RVbJ2X4@0FMHCW4HGV0RV48FV2I0V0F10PV0VB801G03k20520Wk DB07711 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol small molecule 277.3653 solid Adenosine deaminase BE0002214 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P00813 Adenosine deaminase 20q12-q13.11 Human cell junctioncytoplasmcytosolmembraneexternal side of plasma membraneneuronal cell bodyplasma membranecytoplasmic membrane-bounded vesicle lumenextracellular spacelysosomedendrite cytoplasmcell surfacezinc ion bindingpurine nucleoside bindingadenosine deaminase activityresponse to vitamin Epositive regulation of germinal center formationpurine nucleobase metabolic processgerminal center B cell differentiationpurine ribonucleoside monophosphate biosynthetic processsmall molecule metabolic processPeyer's patch developmentpurine-containing compound salvagehistamine secretionplacenta developmentnegative regulation of mature B cell apoptotic processnegative regulation of inflammatory responsenegative regulation of adenosine receptor signaling pathwaynegative regulation of circadian sleep/wake cycle, non-REM sleeppositive regulation of T cell receptor signaling pathwaypositive regulation of heart ratenegative regulation of leukocyte migrationnegative regulation of thymocyte apoptotic processembryonic digestive tract developmentresponse to drugnegative regulation of mucus secretionpositive regulation of T cell differentiation in thymuspositive regulation of calcium-mediated signalingresponse to morphineresponse to hydrogen peroxidenegative regulation of penile erectionliver developmentlung alveolus developmentadenosine catabolic processresponse to hypoxiapurine nucleotide salvagepositive regulation of alpha-beta T cell differentiationpositive regulation of smooth muscle contractioninosine biosynthetic processtrophectodermal cell differentiationT cell activationpositive regulation of B cell proliferationhypoxanthine salvagedATP catabolic processxanthine biosynthetic processagingregulation of cell-cell adhesion mediated by integrinnucleobase-containing small molecule metabolic processdeoxyadenosine catabolic process Zinc ion binding Catalyzes the hydrolytic deamination of adenosine and 2-deoxyadenosine. Plays an important role in purine metabolism and in adenosine homeostasis. Modulates signaling by extracellular adenosine, and so contributes indirectly to cellular signaling events. Acts as a positive regulator of T-cell coactivation, by binding DPP4. Its interaction with DPP4 regulates lymphocyte-epithelial cell adhesion. 14979099444182132030EH9 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 6-aminopurines Aminopyrimidines and derivativesAzacyclic compoundsHeteroaromatic compoundsHydrocarbon derivativesImidolactamsN-substituted imidazolesPrimary aromatic aminesSecondary alcohols 6-aminopurineAlcoholAmineAminopyrimidineAromatic heteropolycyclic compoundAzacycleAzoleHeteroaromatic compoundHydrocarbon derivativeImidazoleImidolactamN-substituted imidazoleOrganonitrogen compoundOrganooxygen compoundPrimary aminePrimary aromatic aminePyrimidineSecondary alcohol fbui@@BRtFHLbbfbTRRrRJmNCUUPLDUPbABB@@ EH9 [H][C@@](C)(O)[C@@]([H])(CCCCCC)N1C=NC2=C(N)N=CN=C12 InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1 IOSAAWHGJUZBOG-WDEREUQCSA-N C14H23N5O 18.58752883716963 14.809135872860878 5.109043526395114 89.85000000000001 79.5539 !BmpK~@K]}g~w@k]}`Bw@k]}`@ xvyjgzoa_DXq0pxVY6p@41F0pF8pmNV0V1!F442F!F06B5!280VV!W04#4048V%4$2V8160Y0 DB01898 (2S,3S)-2-azanyl-3-methyl-pentanedioic acid (3S)-3-methyl-L-glutamic acid small molecule 161.1558 solid MEG PDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom. D-alpha-amino acids Amino fatty acidsCarbonyl compoundsCarboxylic acidsDicarboxylic acids and derivativesHydrocarbon derivativesMethyl-branched fatty acidsMonoalkylamines Aliphatic acyclic compoundAmineAmino fatty acidBranched fatty acidCarbonyl groupCarboxylic acidD-alpha-amino acidDicarboxylic acid or derivativesFatty acidFatty acylHydrocarbon derivativeMethyl-branched fatty acidOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary amine 1T5M dmVB@BAIUInyyjjfSIR@ [H][C@](C)(CC(O)=O)[C@]([H])(N)C(O)=O InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1 FHJNAFIJPFGZRI-UCORVYFPSA-N C6H11NO4 4.3890485165679225 2.017464887591329 9.600715234643976 100.62000000000002 35.7593 !B`Bw@h`B`C~@H`B`Bw@h`BbOw~@H`BmpH xvszBqkr8D2o0WCVnFWVVBF01J8JHF9!4!m462F1k!kF!80F5$19Z0V2#4J!2046081J01!6830 DB06946 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid small molecule 200.1638 solid MIO-dependent tyrosine 2,3-aminomutase BE0003755 Streptomyces globisporus Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q8GMG0 MIO-dependent tyrosine 2,3-aminomutase Streptomyces globisporus tyrosine 2,3-aminomutase activitytyrosine ammonia-lyase activityantibiotic biosynthetic processtoxin biosynthetic process Tyrosine ammonia-lyase activity Involved in the biosynthesis of the enediyne antitumor antibiotic C-1027. Catalyzes the MIO-dependent deamination of L-tyrosine generating the corresponding alpha,beta-unsaturated acid, (S)-beta-tyrosine. 2364457999443417295 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Phenylpropanoic acids 1,2-diolsAlpha hydroxy acids and derivativesAromatic alcoholsAryl fluoridesBeta hydroxy acids and derivativesCarbonyl compoundsCarboxylic acidsFluorobenzenesHydrocarbon derivativesMonocarboxylic acids and derivativesMonosaccharidesOrganofluoridesSecondary alcoholsSugar acids and derivatives 1,2-diol3-phenylpropanoic-acidAlcoholAlpha-hydroxy acidAromatic alcoholAromatic homomonocyclic compoundAryl fluorideAryl halideBenzenoidBeta-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeFluorobenzeneHalobenzeneHydrocarbon derivativeHydroxy acidMonocarboxylic acid or derivativesMonocyclic benzene moietyMonosaccharideOrganofluorideOrganohalogen compoundOrganooxygen compoundSecondary alcoholSugar acid dg\B`AT{BPRYW[nih@JjXSbIH@ 295 [H][C@@](O)(C(O)=O)[C@@]([H])(O)C1=CC=C(F)C=C1 InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1 DWYLYIVEFVSGCP-YUMQZZPRSA-N C9H9FO4 13.01895153855364 3.2706774866240247 -3.5902293706094515 77.76 44.8827 !BowERLA|Zg}SYq}e_{}mvH@hagvw_X`Bmw~_xBbGvH_[]}bGvH@ha}bG~@ha}bGvHwzXBbCF@JxP :UfzvzirS:QyttEEUuUfzdzQyreoJSuvwEAyG7wDzyg_TzyLs7NF8pFz6enFPEWK@ok0FCHCFVFX0c2118VV DB07092 (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE small molecule 448.5094 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 115541659944356324685560474 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Alkyl fluoridesAralkylaminesAromatic monoterpenoidsAzacyclic compoundsBicyclic monoterpenoidsCarbonyl compoundsHeteroaromatic compoundsHydrocarbon derivativesMenthane monoterpenoidsMonoalkylaminesN-acyl aminesN-acylpyrrolidinesOrganofluoridesPyridines and derivativesTertiary aminesTertiary carboxylic acid amidesTriazolesTriazolopyridines 1,2,4-triazoleAlkyl fluorideAlkyl halideAlpha-amino acid amideAmineAralkylamineAromatic heteropolycyclic compoundAromatic monoterpenoidAzacycleAzoleBicyclic monoterpenoidCarbonyl groupCarboxamide groupHeteroaromatic compoundHydrocarbon derivativeMenthane monoterpenoidMonoterpenoidN-acyl-amineN-acylpyrrolidineOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePyridinePyrrolidineTertiary amineTertiary carboxylic acid amideTriazolopyridine e`\VDD@JEOEcoaG@IABPrJSIZZZJJZIGJIJYTLUM[WO_UUSUSUUTttmTQHQhQYFh@@ 474 [H][C@@](N)(C(=O)N1CCC(F)(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CN2N=CN=C2C=C1 InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1 JNAZOMVWUGPITI-LNMJFAINSA-N C22H30F2N6O2 18.91224666526307 7.385817583687269 96.83 125.97690000000001 !BosDkaOvws|w_ik\B`Bw__ympJw__x@g~w@k\Bb@K~@K]}`C~@H`B`Bw@h`BGvW~@Ox@Tq`_Fhc| :UfzvzirS:QyttEESuUfzdzQyreoJSufx@AyG7RDzyg_Tzqqk5NF8p0z4Xn1@DWK@ok0FC2CFVFX0c2118VV DB07135 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOHEXYL)BUTANAMIDE small molecule 430.5189 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 114957049944360624684686524 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Alkyl fluoridesAralkylaminesAromatic monoterpenoidsAzacyclic compoundsBicyclic monoterpenoidsCarbonyl compoundsHeteroaromatic compoundsHydrocarbon derivativesMenthane monoterpenoidsMonoalkylaminesN-acyl aminesN-acylpyrrolidinesOrganofluoridesPyridines and derivativesTertiary aminesTertiary carboxylic acid amidesTriazolesTriazolopyridines 1,2,4-triazoleAlkyl fluorideAlkyl halideAlpha-amino acid amideAmineAralkylamineAromatic heteropolycyclic compoundAromatic monoterpenoidAzacycleAzoleBicyclic monoterpenoidCarbonyl groupCarboxamide groupHeteroaromatic compoundHydrocarbon derivativeMenthane monoterpenoidMonoterpenoidN-acyl-amineN-acylpyrrolidineOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary aminePyridinePyrrolidineTertiary amineTertiary carboxylic acid amideTriazolopyridine eodVDH@BIGNiknK@ICHhdmMMEEMDceEDeBJBjmgckjjfjfjjjZejZbB`PaP`rUP@ 524 [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CC=CC2=NC=NN12 InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1 ZPWDKZWKUOYOHA-UKSSEWCLSA-N C22H31FN6O2 18.941067628979795 7.385868632281505 96.83 125.94739999999997 !B_Xc|m{_}b@JwHa}`BwX`BbOs~_{_|`BwXc}`BwXc|mrw@ =jyUzDirO7UunMpfIAHVzF8aps9041G8H5JDHGWV8hX640204X6N830Z4082Vw8F4#c!2202k80j0M0 DB08640 (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID small molecule 313.369 solid Chymotrypsin-like elastase family member 1 BE0003758 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q9UNI1 Chymotrypsin-like elastase family member 1 12q13 Human extracellular spacemetal ion bindingserine-type endopeptidase activityregulation of cell differentiationregulation of cell proliferationmulticellular organism growthpost-embryonic developmentpositive regulation of transcription from RNA polymerase II promoternegative regulation of transcription from RNA polymerase II promoterWnt signaling pathwayproteolysisexocrine pancreas developmentpancreas morphogenesisinflammatory response Serine-type endopeptidase activity Acts upon elastin. 6323526994451114883462TPX PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta amino acids and derivatives AldehydesAminosulfonyl compoundsBenzenesulfonamidesCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganonitrogen compoundsSulfonamidesTosyl compounds AldehydeAminosulfonyl compoundAromatic homomonocyclic compoundBenzenesulfonamideBenzenoidBeta amino acid or derivativesCarbonyl groupCarboxylic acidHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundSulfonamideSulfonic acid derivativeSulfonylTolueneTosyl compound fjuaR@LPP{vPAFRREQIJKQQEJlmPPTMTp`UAj@@ TPX [H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1 IDDWUPNJUMHKFQ-DGCLKSJQSA-N C14H19NO5S 10.404159745087021 3.5825287659504172 -7.039577395932348 100.53999999999999 78.02880000000002 !B_X`Bm{]}b@Jw@ha}`Bw_X`BbOs~_{\B`BwXc}`Bw_Xc|mpJw@ox@bOt =jyUrDirO7UunMpfIAHVzF8aps8041G8H5oDHGWV8hX640204X6N830Z408HVw8F4V04c!2202k80j0M0 DB08641 (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID small molecule 344.34 solid Chymotrypsin-like elastase family member 1 BE0003758 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q9UNI1 Chymotrypsin-like elastase family member 1 12q13 Human extracellular spacemetal ion bindingserine-type endopeptidase activityregulation of cell differentiationregulation of cell proliferationmulticellular organism growthpost-embryonic developmentpositive regulation of transcription from RNA polymerase II promoternegative regulation of transcription from RNA polymerase II promoterWnt signaling pathwayproteolysisexocrine pancreas developmentpancreas morphogenesisinflammatory response Serine-type endopeptidase activity Acts upon elastin. 6323527994451124883463TPY PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta amino acids and derivatives AldehydesAminosulfonyl compoundsBenzenesulfonamidesC-nitro compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesNitrobenzenesOrganic nitritesOrganic oxoazanium compoundsOrganic saltsOrganic zwitterionsOrganonitrogen compoundsPropargyl-type 1,3-dipolar organic compoundsSulfonamides AldehydeAllyl-type 1,3-dipolar organic compoundAminosulfonyl compoundAromatic homomonocyclic compoundBenzenesulfonamideBenzenoidBeta amino acid or derivativesC-nitro compoundCarbonyl groupCarboxylic acidHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyNitrobenzeneOrganic 1,3-dipolar compoundOrganic nitriteOrganic nitro compoundOrganic oxoazaniumOrganic saltOrganic zwitterionOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPropargyl-type 1,3-dipolar organic compoundSulfonamideSulfonic acid derivativeSulfonyl fn}QrBLI`awluZ@HSK^rRPjIIQZJHiQUejBBajfXPJ`u@@ TPY [H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1 JPQYVEFTAZEPOD-BXKDBHETSA-N C13H16N2O7S 9.588579360072618 3.1245696460290264 -7.039577395950146 146.35999999999999 80.31230000000001 !BTv^SmKOs]ASYuMgHc_imKOtl|kaCF@tlPtlMms~@K_}bOrwOy`Bw_vwK_OtcFJ{o_fP lamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 2476854799443465317 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Halobenzenes This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. Chlorobenzenes 1,2,4-oxadiazolesAralkylaminesAryl chloridesAzacyclic compoundsFluoroalkenesHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesOrganochloridesOrganofluoridesOrganooxygen compoundsOxacyclic compoundsSulfonesVinyl fluorides 1,2,4-oxadiazoleAmineAralkylamineAromatic heteromonocyclic compoundAryl chlorideAryl halideAzacycleAzoleChlorobenzeneFluoroalkeneHaloalkeneHeteroaromatic compoundHydrocarbon derivativeOrganochlorideOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundOxacycleOxadiazolePrimary aliphatic aminePrimary amineSulfoneSulfonylVinyl fluorideVinyl halide egh\LL@NALmKG@HaPHZdLbbbTRRtflTVbfaSDfa`tqutDCEJuUTuUER@UDU@@ 317 [H][C@@](N)(C(F)=C1CCCC1)[C@]([H])(CC1CC1)C1=NC(=NO1)C1=CC=C(C=C1Cl)S(C)(=O)=O InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1 XCCSSVMRGIQMGF-LPHOPBHVSA-N C21H25ClFN3O3S 19.654661831727637 7.554577573808798 99.07999999999998 126.23229999999997 !BaEPkaKlkUKnfwq|Znrn{Jq|Znro_idz[_OsYg_GvVDJ{mTf]~DJq}eYrqeGv]S_x ?j;xUyztzUxrUdtdbvypukKCenw2Ub0UPiaegdojLauCR28_0U4en1FUV52qG8FGc50V2X1c0110VV DB07067 (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE small molecule 378.446 solid Dipeptidyl peptidase 4 BE0000854 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P27487 Dipeptidyl peptidase 4 2q24.3 Human membranelamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 2364569899443538246842453TP PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides 1,2,4-oxadiazolesAralkylaminesAzacyclic compoundsBenzene and substituted derivativesCarbonyl compoundsHeteroaromatic compoundsHydrocarbon derivativesMonoalkylaminesN-acylpyrrolidinesOxacyclic compoundsSulfonesTertiary aminesTertiary carboxylic acid amides 1,2,4-oxadiazoleAlpha-amino acid amideAmineAralkylamineAromatic heteromonocyclic compoundAzacycleAzoleBenzenoidCarbonyl groupCarboxamide groupHeteroaromatic compoundHydrocarbon derivativeMonocyclic benzene moietyN-acylpyrrolidineOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundOxacycleOxadiazolePrimary aliphatic aminePrimary aminePyrrolidineSulfoneSulfonylTertiary amineTertiary carboxylic acid amide fegHR@MFSVBKE@DYIHYdlheeECMDaRlx\uh@IijijhiGj@t@@ 3TP [H][C@@](N)(C(=O)N1CCCC1)[C@]([H])(C)C1=NC(=NO1)C1=CC=C(C=C1)S(C)(=O)=O InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1 SQCDMTZMCHZYGO-FZMZJTMJSA-N C17H22N4O4S 19.860855926336285 19.222593023569885 7.528955123975815 119.38999999999999 108.14959999999999 !BKAagKEMgFENSmKOTv]SY{}Ntl}SYw~Fa}eGv]Sg~wXc}mpK~_x`BbGvw_PJH@Oxqo|Rwydkn|wO }ylamellipodium membranemembrane raftapical plasma membraneplasma membraneendocytic vesicleintercellular canaliculuslysosomal membraneinvadopodium membranecell surfacelamellipodiumintegral component of membranefocal adhesionextracellular exosomeprotein homodimerization activityidentical protein bindingserine-type endopeptidase activityreceptor bindingserine-type peptidase activitydipeptidyl-peptidase activityvirus receptor activityprotease bindingnegative regulation of extracellular matrix disassemblyT cell activationpsychomotor behaviorT cell costimulationregulation of cell-cell adhesion mediated by integrinresponse to hypoxiapositive regulation of cell proliferationviral entry into host cellendothelial cell migrationbehavioral fear responselocomotory exploration behavior Virus receptor activity Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC. Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner. Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion. In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM. May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation. When overexpressed, enhanced cell proliferation, a process inhibited by GPC3. Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones. Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. 4693704299443464315 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha amino acid amides Alkyl fluoridesAryl fluoridesAzacyclic compoundsCarbonyl compoundsDialkylaminesFluorobenzenesHydrocarbon derivativesMonoalkylaminesN-acylpyrrolidinesN-organohydroxylaminesOrganofluoridesOxacyclic compoundsOxadiazolidinesSulfonesTertiary aminesTertiary carboxylic acid amides 1,2,4-oxadiazolidineAlkyl fluorideAlkyl halideAlpha-amino acid amideAmineAromatic heteromonocyclic compoundAryl fluorideAryl halideAzacycleBenzenoidCarbonyl groupCarboxamide groupFluorobenzeneHalobenzeneHydrocarbon derivativeMonocyclic benzene moietyN-acylpyrrolidineN-organohydroxylamineOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundOxacyclePrimary aliphatic aminePrimary aminePyrrolidineSecondary aliphatic amineSecondary amineSulfoneSulfonylTertiary amineTertiary carboxylic acid amide eodRBL@CKLnhDGF`@bRP^dLddLrTJbVTTVbfaRDT\|FfNnV`BJjjjZjjJjMJOB@bHbCb@@ 315 [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@]([H])(CC1CC1)[C@]1([H])N[C@]([H])(NO1)C1=CC=C(C=C1F)S(C)(=O)=O InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19+/m0/s1 PTAHVQJZNFGPHN-MQPLHJKPSA-N C20H28F2N4O4S 19.66943985186153 8.370792558250002 113.75999999999999 119.30719999999998 !BbGvH@oymvH[_|g~H_ybGvw__ybOvwXc|g~@Hc}g~HHc}bOvH@ :vzBrkq8i@qZrCVYclgVCF0GkOrPF!ZKF0mB4HF8k85kR418B!Z!F10g!H10k0J#F1608H01V0160Y0 DB06905 (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid small molecule 331.4492 solid Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoformSerine/threonine-protein phosphatase 2A catalytic subunit alpha isoformSerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform BE0003749BE0002326BE0003750 HumanHumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 105922351059223510592235 Q13362P67775P30153 Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoformSerine/threonine-protein phosphatase 2A catalytic subunit alpha isoformSerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform 14q32.315q31.119q13.41 HumanHumanHuman chromosome, centromeric regionnucleusprotein phosphatase type 2A complexprotein phosphatase type 2A regulator activitynegative regulation of cell proliferationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestproteasome-mediated ubiquitin-dependent protein catabolic processregulation of protein phosphatase type 2A activityintrinsic apoptotic signaling pathway in response to DNA damage by p53 class mediatorsignal transductionchromosome, centromeric regionprotein phosphatase type 2A complexmitochondrionmembranecytosolmicrotubule cytoskeletonextracellular exosomenucleusprotein serine/threonine phosphatase activityprotein heterodimerization activityantigen bindingprotein phosphatase type 2A regulator activityregulation of growthmitotic nuclear envelope reassemblyapoptotic processregulation of DNA replicationmitotic sister chromatid separationfibroblast growth factor receptor signaling pathwayregulation of cell adhesionnegative regulation of tyrosine phosphorylation of Stat3 proteinnuclear-transcribed mRNA catabolic process, nonsense-mediated decayregulation of cell differentiationpeptidyl-serine dephosphorylationG2/M transition of mitotic cell cyclepositive regulation of extrinsic apoptotic signaling pathway in absence of ligandmitotic cell cycleRNA splicingregulation of meiotic cell cycle process involved in oocyte maturationorganelle organizationceramide metabolic processprotein complex assemblyregulation of protein phosphatase type 2A activityprotein dephosphorylationfemale meiotic divisiongene expressionregulation of Wnt signaling pathwaynegative regulation of cell growthinactivation of MAPK activityresponse to organic substancemeiotic sister chromatid cohesion, centromericchromosome segregationmeiotic spindle elongationregulation of transcription, DNA-templatedsecond-messenger-mediated signaling Protein phosphatase type 2a regulator activityPhosphoprotein phosphatase activityProtein serine/threonine phosphatase activity The B regulatory subunit might modulate substrate selectivity and catalytic activity, and also might direct the localization of the catalytic enzyme to a particular subcellular compartment. The PP2A-PPP2R5C holoenzyme may specifically dephosphorylate and activate TP53 and play a role in DNA damage-induced inhibition of cell proliferation. PP2A-PPP2R5C may also regulate the ERK signaling pathway through ERK dephosphorylation.PP2A is the major phosphatase for microtubule-associated proteins (MAPs). PP2A can modulate the activity of phosphorylase B kinase casein kinase 2, mitogen-stimulated S6 kinase, and MAP-2 kinase. Cooperates with SGOL2 to protect centromeric cohesin from separase-mediated cleavage in oocytes specifically during meiosis I (By similarity). Can dephosphorylate SV40 large T antigen and p53/TP53. Activates RAF1 by dephosphorylating it at 'Ser-259'.The PR65 subunit of protein phosphatase 2A serves as a scaffolding molecule to coordinate the assembly of the catalytic subunit and a variable regulatory B subunit. Required for proper chromosome segregation and for centromeric localization of SGOL1 in mitosis. 1420526499443376201370471ZN PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta amino acids and derivatives Amino fatty acidsBenzene and substituted derivativesCarbocyclic fatty acidsCarbonyl compoundsCarboxylic acidsDialkyl ethersHydrocarbon derivativesMedium-chain fatty acidsMethyl-branched fatty acidsMonoalkylaminesMonocarboxylic acids and derivativesUnsaturated fatty acids AmineAmino fatty acidAromatic homomonocyclic compoundBenzenoidBeta amino acid or derivativesBranched fatty acidCarbocyclic fatty acidCarbonyl groupCarboxylic acidDialkyl etherEtherFatty acidFatty acylHydrocarbon derivativeMedium-chain fatty acidMethyl-branched fatty acidMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganonitrogen compoundOrganooxygen compoundPrimary aliphatic aminePrimary amineUnsaturated fatty acid faca`@F@Q{HihhThmELmDdwkUTsUUP@ALDDhMQZaGJT@ 1ZN [H][C@](C)(\C=C(/C)\C=C\[C@]([H])(N)[C@]([H])(C)C(O)=O)[C@]([H])(CC1=CC=CC=C1)OC InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1 HJVCHYDYCYBBQX-HLTLHRPFSA-N C20H29NO3 4.007927306128151 10.009518149716884 72.55000000000001 99.17460000000001 !BtmBLXANTqaSFLwOKF_RtK|qosFLXANs\}SFMKPKF^LRqgTqb@SlwO_xZXBqgYVA`Ff\lGqjfpOx@nrm`Fk\BilBw__x@XAjw@h`BmpJfpOx@mww~@KmTXAjw@oyilBfpF@Z zjbDvUbeLzu3yyoFVXpTSa_4Nm_dmRkotd08kVGF4Z80O24GW!J0Gc022JF0V4024!F0180NVV20VV21X0l0 DB04718 (2S,3S,4R,5R,6R)-5-Amino-2-(Aminomethyl)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-Diamino-2-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-(hydroxymethyl)-4-(2-((R)-piperidin-3-ylmethylamin JS5 small molecule 755.8545 solid 4693701746505683JS5 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosaccharides This compound belongs to the class of organic compounds known as amino sugars. These are sugars having one alcoholic hydroxy group replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. These compounds do not include Glycosylamines. Amino sugars 1,2-aminoalcohols1,2-diols4,5-disubstituted 2-deoxystreptaminesAcetalsAzacyclic compoundsCyclic alcohols and derivativesCyclohexanolsCyclohexylaminesDialkyl ethersDialkylaminesDisaccharidesHydrocarbon derivativesMonoalkylaminesO-glycosyl compoundsOxacyclic compoundsOxanesOxolanesPiperidinesPrimary alcohols 1,2-aminoalcohol1,2-diol2-deoxystreptamine aminoglycoside4,5-disubstituted 2-deoxystreptamineAcetalAlcoholAliphatic heteromonocyclic compoundAmineAmino sugarAminoglycoside coreAzacycleCyclic alcoholCyclohexanolCyclohexylamineDialkyl etherDisaccharideEtherGlucosamineGlycosyl compoundHydrocarbon derivativeO-glycosyl compoundOrganoheterocyclic compoundOrganonitrogen compoundOxacycleOxaneOxolanePiperidinePrimary alcoholPrimary aliphatic aminePrimary amineSecondary alcoholSecondary aliphatic amineSecondary amine ebq~G@@AHad^PxpLEMGOBfegolS_\dTTRbRfLTrafRfRRVTRTRfTRrMDbUTvpjj^]UUUUUUUUUUUUUUUUUUEPIBDJa\RQFJrASIUSiSSZPpeLhURqU@@ NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2OCCNC[C@@H]2CCCNC2)[C@H](N)[C@@H](O)[C@@H]1O InChI=1S/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12-,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1 AHJDGUQMOYBKDU-WUTRCVLTSA-N C31H61N7O14 13.093157180270303 10.660659987850062 360.37999999999994 176.59400000000002 !BYrpXKAi`GvUeXFT_YrplYw~`AgT|wO`D{_fTzmpJH@mKPKF]gTrnDYuN@ShANSkOtbqg`Dz@ScF@Sk| ?yzU:vzxv;vzfzhzT:ywxSz3xUIpKjwUvyxqyjirHEizix6zBqL1BTtpeoJQJg1S1kQ8@k80603V DB07199 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID small molecule 458.57 solid Genome polyproteinRNA-dependent RNA-polymerase BE0001478BE0002403 HCVHepatitis C virus Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P26663O39930 Genome polyproteinRNA-dependent RNA-polymerase HCVHepatitis C virus integral component of membraneintegral to membrane of host cellextracellular regionhost cell cytosolhost cell plasma membranehost cell endoplasmic reticulum membranevirion membranehost cell lipid particleviral envelopehost cell mitochondrial membranehost cell perinuclear region of cytoplasmhost cell cytoplasmhost cell nucleusviral nucleocapsidstructural molecule activityserine-type endopeptidase activityidentical protein bindingserine-type peptidase activityRNA-directed RNA polymerase activityprotease bindingzinc ion bindingcysteine-type endopeptidase activityion channel activityATP-dependent helicase activityATP bindingRNA bindinginduction by virus of host autophagyprotein oligomerizationmodulation by virus of host G1/S transition checkpointregulation of transcription, DNA-templatedproteolysissuppression by virus of host MAVS activitypore formation by virus in membrane of host cellsuppression by virus of host STAT1 activityapoptotic processsuppression by virus of host TRAF activitysuppression by virus of host type I interferon-mediated signaling pathwayvirion attachment to host celltranscription, DNA-templatedclathrin-mediated endocytosis of virus by host celltransformation of host cell by virusviral RNA genome replicationfusion of virus membrane with host endosome membraneintegral component of membranenucleotide bindingRNA bindingRNA-directed RNA polymerase activityviral RNA genome replication Zinc ion bindingRna-directed rna polymerase activity Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regulates many host cellular functions such as signaling pathways and apoptosis. Prevents the establishment of cellular antiviral state by blocking the interferon-alpha/beta (IFN-alpha/beta) and IFN-gamma signaling pathways and by inducing human STAT1 degradation. Thought to play a role in virus-mediated cell transformation leading to hepatocellular carcinomas. Interacts with, and activates STAT3 leading to cellular transformation. May repress the promoter of p53, and sequester CREB3 and SP110 isoform 3/Sp110b in the cytoplasm. Also represses cell cycle negative regulating factor CDKN1A, thereby interrupting an important check point of normal cell cycle regulation. Targets transcription factors involved in the regulation of inflammatory responses and in the immune response: suppresses NK-kappaB activation, and activates AP-1. Could mediate apoptotic pathways through association with TNF-type receptors TNFRSF1A and LTBR, although its effect on death receptor-induced apoptosis remains controversial. Enhances TRAIL mediated apoptosis, suggesting that it might play a role in immune-mediated liver cell injury. Seric core protein is able to bind C1QR1 at the T-cell surface, resulting in down-regulation of T-lymphocytes proliferation. May transactivate human MYC, Rous sarcoma virus LTR, and SV40 promoters. May suppress the human FOS and HIV-1 LTR activity. Alters lipid metabolism by interacting with hepatocellular proteins involved in lipid accumulation and storage. Core protein induces up-regulation of FAS promoter activity, and thereby probably contributes to the increased triglyceride accumulation in hepatocytes (steatosis) (By similarity).E1 and E2 glycoproteins form a heterodimer that is involved in virus attachment to the host cell, virion internalization through clathrin-dependent endocytosis and fusion with host membrane. E1/E2 heterodimer binds to human LDLR, CD81 and SCARB1/SR-BI receptors, but this binding is not sufficient for infection, some additional liver specific cofactors may be needed. The fusion function may possibly be carried by E1. E2 inhibits human EIF2AK2/PKR activation, preventing the establishment of an antiviral state. E2 is a viral ligand for CD209/DC-SIGN and CLEC4M/DC-SIGNR, which are respectively found on dendritic cells (DCs), and on liver sinusoidal endothelial cells and macrophage-like cells of lymph node sinuses. These interactions allow capture of circulating HCV particles by these cells and subsequent transmission to permissive cells. DCs act as sentinels in various tissues where they entrap pathogens and convey them to local lymphoid tissue or lymph node for establishment of immunity. Capture of circulating HCV particles by these SIGN+ cells may facilitate virus infection of proximal hepatocytes and lymphocyte subpopulations and may be essential for the establishment of persistent infection (By similarity).P7 seems to be a heptameric ion channel protein (viroporin) and is inhibited by the antiviral drug amantadine. Also inhibited by long-alkyl-chain iminosugar derivatives. Essential for infectivity (By similarity).Protease NS2-3 is a cysteine protease responsible for the autocatalytic cleavage of NS2-NS3. Seems to undergo self-inactivation following maturation (By similarity).NS3 displays three enzymatic activities: serine protease, NTPase and RNA helicase. NS3 serine protease, in association with NS4A, is responsible for the cleavages of NS3-NS4A, NS4A-NS4B, NS4B-NS5A and NS5A-NS5B. NS3/NS4A complex also prevents phosphorylation of human IRF3, thus preventing the establishment of dsRNA induced antiviral state. NS3 RNA helicase binds to RNA and unwinds dsRNA in the 3' to 5' direction, and likely RNA stable secondary structure in the template strand. Cleaves and inhibits the host antiviral protein MAVS (By similarity).NS4B induces a specific membrane alteration that serves as a scaffold for the virus replication complex. This membrane alteration gives rise to the so-called ER-derived membranous web that contains the replication complex (By similarity).NS5A is a component of the replication complex involved in RNA-binding. Its interaction with Human VAPB may target the viral replication complex to vesicles. Down-regulates viral IRES translation initiation. Mediates interferon resistance, presumably by interacting with and inhibiting human EIF2AK2/PKR. Seems to inhibit apoptosis by interacting with BIN1 and FKBP8. The hyperphosphorylated form of NS5A is an inhibitor of viral replication (By similarity).NS5B is an RNA-dependent RNA polymerase that plays an essential role in the virus replication. 159915599944367013122494698 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids Azacyclic compoundsBenzamidesBenzoic acids and derivativesBenzoyl derivativesCarbonyl compoundsCarboxylic acid amidesCarboxylic acidsDicarboxylic acids and derivativesHeteroaromatic compoundsHydrocarbon derivativesN-acylpyrrolidinesPhenylpropanesPyrrolidine carboxylic acidsTertiary aminesThiazoles AmineAromatic heteromonocyclic compoundAzacycleAzoleBenzamideBenzenoidBenzoic acid or derivativesBenzoylCarbonyl groupCarboxamide groupCarboxylic acidDicarboxylic acid or derivativesHeteroaromatic compoundHydrocarbon derivativeMonocyclic benzene moietyN-acyl-alpha-amino acidN-acylpyrrolidineOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPhenylpropanePyrrolidinePyrrolidine carboxylic acidPyrrolidine carboxylic acid or derivativesTertiary amineThiazole e`TTJH@LFC@hbj`@cIEEihhhhhXhbcEUIaQIhMmSMUSTpMAQUTXDT\DRD@@ 698 [H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(C)(C)C)[C@@]1([H])C1=NC=CS1)C(O)=O)C(O)=O InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1 SWYJAQWTBADJTB-RHGYRFJNSA-N C24H30N2O5S 4.395983454996638 3.6122177076571056 2.069553024885046 107.79999999999998 120.33269999999997 !BYuMeXF\lg}f]SFEL_Fah_XAieG{lkf\C_fTzilBDJq|ZaEQeGrnDtLvYpIg@Sk|XKHQTf\BYpLBfwyd ?yzU:vzxvv:vUfzCzT:ywxSz3xUIxKjwUvyxqyEipHEizix6j4qL1DTtpioJAJc1S1kQ0@k80683V DB07200 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID small molecule 469.474 solid Genome polyproteinRNA-dependent RNA-polymerase BE0001478BE0002403 HCVHepatitis C virus Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 P26663O39930 Genome polyproteinRNA-dependent RNA-polymerase HCVHepatitis C virus integral component of membraneintegral to membrane of host cellextracellular regionhost cell cytosolhost cell plasma membranehost cell endoplasmic reticulum membranevirion membranehost cell lipid particleviral envelopehost cell mitochondrial membranehost cell perinuclear region of cytoplasmhost cell cytoplasmhost cell nucleusviral nucleocapsidstructural molecule activityserine-type endopeptidase activityidentical protein bindingserine-type peptidase activityRNA-directed RNA polymerase activityprotease bindingzinc ion bindingcysteine-type endopeptidase activityion channel activityATP-dependent helicase activityATP bindingRNA bindinginduction by virus of host autophagyprotein oligomerizationmodulation by virus of host G1/S transition checkpointregulation of transcription, DNA-templatedproteolysissuppression by virus of host MAVS activitypore formation by virus in membrane of host cellsuppression by virus of host STAT1 activityapoptotic processsuppression by virus of host TRAF activitysuppression by virus of host type I interferon-mediated signaling pathwayvirion attachment to host celltranscription, DNA-templatedclathrin-mediated endocytosis of virus by host celltransformation of host cell by virusviral RNA genome replicationfusion of virus membrane with host endosome membraneintegral component of membranenucleotide bindingRNA bindingRNA-directed RNA polymerase activityviral RNA genome replication Zinc ion bindingRna-directed rna polymerase activity Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regulates many host cellular functions such as signaling pathways and apoptosis. Prevents the establishment of cellular antiviral state by blocking the interferon-alpha/beta (IFN-alpha/beta) and IFN-gamma signaling pathways and by inducing human STAT1 degradation. Thought to play a role in virus-mediated cell transformation leading to hepatocellular carcinomas. Interacts with, and activates STAT3 leading to cellular transformation. May repress the promoter of p53, and sequester CREB3 and SP110 isoform 3/Sp110b in the cytoplasm. Also represses cell cycle negative regulating factor CDKN1A, thereby interrupting an important check point of normal cell cycle regulation. Targets transcription factors involved in the regulation of inflammatory responses and in the immune response: suppresses NK-kappaB activation, and activates AP-1. Could mediate apoptotic pathways through association with TNF-type receptors TNFRSF1A and LTBR, although its effect on death receptor-induced apoptosis remains controversial. Enhances TRAIL mediated apoptosis, suggesting that it might play a role in immune-mediated liver cell injury. Seric core protein is able to bind C1QR1 at the T-cell surface, resulting in down-regulation of T-lymphocytes proliferation. May transactivate human MYC, Rous sarcoma virus LTR, and SV40 promoters. May suppress the human FOS and HIV-1 LTR activity. Alters lipid metabolism by interacting with hepatocellular proteins involved in lipid accumulation and storage. Core protein induces up-regulation of FAS promoter activity, and thereby probably contributes to the increased triglyceride accumulation in hepatocytes (steatosis) (By similarity).E1 and E2 glycoproteins form a heterodimer that is involved in virus attachment to the host cell, virion internalization through clathrin-dependent endocytosis and fusion with host membrane. E1/E2 heterodimer binds to human LDLR, CD81 and SCARB1/SR-BI receptors, but this binding is not sufficient for infection, some additional liver specific cofactors may be needed. The fusion function may possibly be carried by E1. E2 inhibits human EIF2AK2/PKR activation, preventing the establishment of an antiviral state. E2 is a viral ligand for CD209/DC-SIGN and CLEC4M/DC-SIGNR, which are respectively found on dendritic cells (DCs), and on liver sinusoidal endothelial cells and macrophage-like cells of lymph node sinuses. These interactions allow capture of circulating HCV particles by these cells and subsequent transmission to permissive cells. DCs act as sentinels in various tissues where they entrap pathogens and convey them to local lymphoid tissue or lymph node for establishment of immunity. Capture of circulating HCV particles by these SIGN+ cells may facilitate virus infection of proximal hepatocytes and lymphocyte subpopulations and may be essential for the establishment of persistent infection (By similarity).P7 seems to be a heptameric ion channel protein (viroporin) and is inhibited by the antiviral drug amantadine. Also inhibited by long-alkyl-chain iminosugar derivatives. Essential for infectivity (By similarity).Protease NS2-3 is a cysteine protease responsible for the autocatalytic cleavage of NS2-NS3. Seems to undergo self-inactivation following maturation (By similarity).NS3 displays three enzymatic activities: serine protease, NTPase and RNA helicase. NS3 serine protease, in association with NS4A, is responsible for the cleavages of NS3-NS4A, NS4A-NS4B, NS4B-NS5A and NS5A-NS5B. NS3/NS4A complex also prevents phosphorylation of human IRF3, thus preventing the establishment of dsRNA induced antiviral state. NS3 RNA helicase binds to RNA and unwinds dsRNA in the 3' to 5' direction, and likely RNA stable secondary structure in the template strand. Cleaves and inhibits the host antiviral protein MAVS (By similarity).NS4B induces a specific membrane alteration that serves as a scaffold for the virus replication complex. This membrane alteration gives rise to the so-called ER-derived membranous web that contains the replication complex (By similarity).NS5A is a component of the replication complex involved in RNA-binding. Its interaction with Human VAPB may target the viral replication complex to vesicles. Down-regulates viral IRES translation initiation. Mediates interferon resistance, presumably by interacting with and inhibiting human EIF2AK2/PKR. Seems to inhibit apoptosis by interacting with BIN1 and FKBP8. The hyperphosphorylated form of NS5A is an inhibitor of viral replication (By similarity).NS5B is an RNA-dependent RNA polymerase that plays an essential role in the virus replication. 5275422994436714439526699 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids Alkyl fluoridesAzacyclic compoundsBenzamidesBenzoic acids and derivativesBenzoyl derivativesCarbonyl compoundsCarboxylic acid amidesCarboxylic acidsDicarboxylic acids and derivativesHeteroaromatic compoundsHydrocarbon derivativesN-acylpyrrolidinesOrganofluoridesPyrrolidine carboxylic acidsTertiary aminesThiophenes Alkyl fluorideAlkyl halideAmineAromatic heteromonocyclic compoundAzacycleBenzamideBenzenoidBenzoic acid or derivativesBenzoylCarbonyl groupCarboxamide groupCarboxylic acidDicarboxylic acid or derivativesHeteroaromatic compoundHydrocarbon derivativeMonocyclic benzene moietyN-acyl-alpha-amino acidN-acylpyrrolidineOrganofluorideOrganohalogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPyrrolidinePyrrolidine carboxylic acidPyrrolidine carboxylic acid or derivativesTertiary amineThiophene e`TXJB@FC@hbj`@bzP^dOiCIEEihhhhhXhbcEUIaQIhMmSMUSTpMAQUTXDT\DRD@@ 699 [H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(F)(F)F)[C@@]1([H])C1=CC=CS1)C(O)=O)C(O)=O InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1 ZNCZVHCYBGHCHA-XPIZARPCSA-N C22H22F3NO5S 4.757943374980239 4.099127376540978 -0.5966835252499373 94.91 109.9199 !BLX^Gq_RC|{rxvldWizUvFORCOmakpeegnMjxvccv]aaDUoRCHmKOKcZnMjiM~bZ\St`wxh}HLTP{cZZ_mAM{cZIHjQ_qxh}HOfBBkGS^SD\kcZmGsXO_rTqJKt`yFhq[cHKiI{zFFuQKoenMidPn_AhaRbEBF@mTRYR@XX~ph ?y>xvjjxyzjzhzv:ywoSzpp@urKrNazwxrTUrwy9mhel6v4waFTjWo8oF0JN2UGNNVAc80a0I0 DB04675 (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID small molecule 914.0956 solid Serine/threonine-protein phosphatase PP1-gamma catalytic subunit BE0001447 Human P36873 Serine/threonine-protein phosphatase PP1-gamma catalytic subunit 12q24.1-q24.2 Human nuclear speckcondensed chromosome kinetochoredendritic spinecytosolcytoplasmPTW/PP1 phosphatase complexnucleolusmidbodymitochondrionMLL5-L complexprotein complexnucleusfocal adhesioncleavage furrowphosphoprotein phosphatase activityprotein serine/threonine phosphatase activitymetal ion bindingpoly(A) RNA bindingphosphatase activityprotein kinase bindingprotein N-terminus bindingtransforming growth factor beta receptor signaling pathwaysmall GTPase mediated signal transductionprotein dephosphorylationcell divisionneuron differentiationsmall molecule metabolic processregulation of circadian rhythmnegative regulation of transforming growth factor beta receptor signaling pathwaycircadian regulation of gene expressionentrainment of circadian clock by photoperiodglycogen metabolic processtriglyceride catabolic processmitotic cell cycle Protein serine/threonine phosphatase activity Protein phosphatase that associates with over 200 regulatory proteins to form highly specific holoenzymes which dephosphorylate hundreds of biological targets. Protein phosphatase 1 (PP1) is essential for cell division, and participates in the regulation of glycogen metabolism, muscle contractility and protein synthesis. Dephosphorylates RPS6KB1. Involved in regulation of ionic conductances and long-term synaptic plasticity. May play an important role in dephosphorylating substrates such as the postsynaptic density-associated Ca(2+)/calmodulin dependent protein kinase II. Component of the PTW/PP1 phosphatase complex, which plays a role in the control of chromatin structure and cell cycle progression during the transition from mitosis into interphase. In balance with CSNK1D and CSNK1E, determines the circadian period length, through the regulation of the speed and rhythmicity of PER1 and PER2 phosphorylation. May dephosphorylate CSNK1D and CSNK1E. Dephosphorylates the 'Ser-418' residue of FOXP3 in regulatory T-cells (Treg) from patients with rheumatoid arthritis, thereby inactivating FOXP3 and rendering Treg cells functionally defective (PubMed:23396208). 4693701346505619DLQ PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Hybrid peptides Alpha amino acids and derivativesAzacyclic compoundsBenzene and substituted derivativesCarbonyl compoundsCarboxylic acidsDialkyl ethersDicarboxylic acids and derivativesHydrocarbon derivativesLactamsMacrolactamsN-acyliminesPropargyl-type 1,3-dipolar organic compoundsSecondary carboxylic acid amidesTertiary aminesTertiary carboxylic acid amides Alpha-amino acid or derivativesAmineAromatic heteromonocyclic compoundAzacycleBenzenoidCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideCyclic hybrid peptideDialkyl etherDicarboxylic acid or derivativesEtherHydrocarbon derivativeLactamMacrolactamMonocyclic benzene moietyN-acylimineOrganic 1,3-dipolar compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundPropargyl-type 1,3-dipolar organic compoundSecondary carboxylic acid amideTertiary amineTertiary carboxylic acid amide ghJG`X@@DDbhtiZnpCPXbE@QHTfsMavQQJJJZIHjISQSQ[SQQPqPjYJISQSPjkZ]ivz|tuUMUMMUUUMSUUUULCLDUQhpJaDdrIXkdaIEFTUR]HFB@ CO[C@@H](CC1=CC=CC=C1)[C@@H](C)C[C@H](C)CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC\C(=N/C(=O)[C@H]1C)C(O)=O)C(O)=O InChI=1S/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b50-34+/t25-,26+,27+,28+,29+,30-,31+,33+,35+,36+,38-/m1/s1 QFLFLIKKNNTVJN-ZJYBNNGWSA-N C46H71N7O12 3.8662647664049636 2.9048811037786275 279.06999999999994 237.4916000000002 !B`Bw@h`Bmww~@Ox@mpK~_x`Bb@K~@K]}mw~@OympJH@ox@bGw~@Oyb@H zwvr6bOK8F4N0J2gR8010N2H!N112A!3m058V021V8201V028V921JF$BV0VA120V04(4!XVG0 DB07559 (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide small molecule 347.195 solid Dihydroorotate dehydrogenase (quinone), mitochondrial BE0000382 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q02127 Dihydroorotate dehydrogenase (quinone), mitochondrial 16q22 Human nucleoplasmcytoplasmmitochondrionneuronal cell bodymitochondrial inner membraneintegral component of membranedrug bindingFMN bindingubiquinone bindingdihydroorotate dehydrogenase activitysmall molecule metabolic processregulation of mitochondrial fissionresponse to caffeinepositive regulation of apoptotic processresponse to starvationnucleobase-containing small molecule metabolic processfemale pregnancypyrimidine nucleobase metabolic processresponse to drug'de novo' pyrimidine nucleobase biosynthetic processlactation'de novo' UMP biosynthetic processpyrimidine nucleoside biosynthetic process Ubiquinone binding Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor. 547279809944403024701735CIH PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. Polychlorinated biphenyls Aryl chloridesCarbonyl compoundsChlorobenzenesEnolsHydrocarbon derivativesN-arylamidesNitrilesOrganochloridesSecondary carboxylic acid amidesVinylogous acids Aromatic homomonocyclic compoundAryl chlorideAryl halideCarbonitrileCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeChlorobenzeneEnolHalobenzeneHydrocarbon derivativeN-arylamideNitrileOrganochlorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPolychlorinated biphenylSecondary carboxylic acid amideVinylogous acid fncPa@EECTDQjHrJJIQIQ[ZFIQdk^``@hHZ^`AAJ@ CIH C\C(O)=C(/C#N)C(=O)NC1=CC(Cl)=C(C=C1)C1=CC=CC=C1Cl InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10- DDSLONVJHZPSBB-UVTDQMKNSA-N C17H12Cl2N2O2 12.82325376743724 5.872121000083036 -3.2295786571554 73.12 93.1649 !BmpK~@K_}b@K~_{\B`BH_y`BwX`Bb@JH_X`B`BH_X`Bb@K~@Hc}bOs~@@ zwvr6bOK8k4N4J2cR801082H!N1109203k058V031V8!1V028V92FJF#84V0V91!Z04!2(XVG0 DB07561 (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide small molecule 322.3578 solid Dihydroorotate dehydrogenase (quinone), mitochondrial BE0000382 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q02127 Dihydroorotate dehydrogenase (quinone), mitochondrial 16q22 Human nucleoplasmcytoplasmmitochondrionneuronal cell bodymitochondrial inner membraneintegral component of membranedrug bindingFMN bindingubiquinone bindingdihydroorotate dehydrogenase activitysmall molecule metabolic processregulation of mitochondrial fissionresponse to caffeinepositive regulation of apoptotic processresponse to starvationnucleobase-containing small molecule metabolic processfemale pregnancypyrimidine nucleobase metabolic processresponse to drug'de novo' pyrimidine nucleobase biosynthetic processlactation'de novo' UMP biosynthetic processpyrimidine nucleoside biosynthetic process Ubiquinone binding Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor. 547279859944403224702216CJH PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and derivatives Alkyl aryl ethersCarbonyl compoundsEnolsHydrocarbon derivativesN-arylamidesNitrilesPhenol ethersSecondary carboxylic acid amidesVinylogous acids Alkyl aryl etherAromatic homomonocyclic compoundBiphenylCarbonitrileCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeEnolEtherHydrocarbon derivativeN-arylamideNitrileOrganonitrogen compoundOrganooxygen compoundPhenol etherSecondary carboxylic acid amideVinylogous acid fasQ`@DR@hnQQJJIQJyQISZsluZiChB@Hh@Ph` CJH CCOC1=CC(=CC=C1)C1=CC=C(NC(=O)C(\C#N)=C(\C)O)C=C1 InChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13- RPILZQUCBKIPAZ-AQTBWJFISA-N C19H18N2O3 13.070969334882442 6.385984549537356 -3.205204574103701 82.35 94.76710000000001 !BbOvH@oybOvH_V@Zg|lYqi`XFT@f@ZTqc~@G~KAbDUIg@f\BDU@ zwQn6YOK8F4N0J2gR80WVN2H!N112804MmV58V030k8601V0X809V4Jl!814l0c90X8ZV6!40F#10V4F0 DB07493 (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE small molecule 341.159 solid Cyclin-dependent kinase 2 BE0001072 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P24941 Cyclin-dependent kinase 2 Human centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cycle Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity). 5287845994439644450135BRY PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Indolines Aryl bromidesAryl ketonesAzacyclic compoundsBromobenzenesEnaminesHydrocarbon derivativesLactamsOrganobromidesSecondary carboxylic acid amidesVinylogous amides AmineAromatic heteropolycyclic compoundAryl bromideAryl halideAryl ketoneAzacycleBenzenoidBromobenzeneCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeDihydroindoleEnamineHydrocarbon derivativeKetoneLactamOrganobromideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundSecondary carboxylic acid amideVinylogous amide fjcPb@EFuxFIdTRTtRTJbrUNBTxNRpADsTp@P@`J@ BRY BrC1=CC2=C(NC(=O)\C2=C2/NC3=C(C=CC=C3)C2=O)C=C1 InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13- IEQQJQHHJMQETK-YPKPFQOOSA-N C16H9BrN2O2 14.603479943618712 7.251268264782876 -2.5628487071247203 58.199999999999996 86.61820000000002 !BmpK~@K]}b@Jw@k\B`Bw_[]}mpJH@k\Bg~@Ha}`Bw_[]}`C~_x`BmpK~_p zwvr6bOK8k4N0J2gR8010N2H!N193A203mV58V031V86!V029092GLG0V014W0VA120ZV4#44#50XVG0 DB08172 (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide small molecule 342.776 solid Dihydroorotate dehydrogenase (quinone), mitochondrial BE0000382 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q02127 Dihydroorotate dehydrogenase (quinone), mitochondrial 16q22 Human nucleoplasmcytoplasmmitochondrionneuronal cell bodymitochondrial inner membraneintegral component of membranedrug bindingFMN bindingubiquinone bindingdihydroorotate dehydrogenase activitysmall molecule metabolic processregulation of mitochondrial fissionresponse to caffeinepositive regulation of apoptotic processresponse to starvationnucleobase-containing small molecule metabolic processfemale pregnancypyrimidine nucleobase metabolic processresponse to drug'de novo' pyrimidine nucleobase biosynthetic processlactation'de novo' UMP biosynthetic processpyrimidine nucleoside biosynthetic process Ubiquinone binding Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor. 547279759944464324700256MDY PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety. Chlorinated biphenyls Alkyl aryl ethersAnisolesAryl chloridesCarbonyl compoundsChlorobenzenesEnolsHydrocarbon derivativesMethoxybenzenesN-arylamidesNitrilesOrganochloridesSecondary carboxylic acid amidesVinylogous acids Alkyl aryl etherAnisoleAromatic homomonocyclic compoundAryl chlorideAryl halideCarbonitrileCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeChlorinated biphenylChlorobenzeneEnolEtherHalobenzeneHydrocarbon derivativeMethoxybenzeneN-arylamideNitrileOrganochlorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPhenol etherSecondary carboxylic acid amideVinylogous acid fasQb@BYTDhHaIfUV{fUeXIOXHHfBXNh@DGH MDY COC1=CC=CC=C1C1=CC(Cl)=C(NC(=O)C(\C#N)=C(\C)O)C=C1 InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11- YUDQXOMZBLEWBH-KAMYIIQDSA-N C18H15ClN2O3 11.861431610111142 5.836857945845886 -3.294915893520009 82.35 94.8233 !Bmw~_{\BbGw~@K_}g~H@ox@g~w@hc}bGu}bG~b@JH_yb@JH_Xc}b@H :vr6btM8P4w0J6cw8k1082#N_G09!Ik058V029k84!V0280920JF!80Jm0V91!V04+XkG0 DB08169 (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide small molecule 304.3425 solid Dihydroorotate dehydrogenase (quinone), mitochondrial BE0000382 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q02127 Dihydroorotate dehydrogenase (quinone), mitochondrial 16q22 Human nucleoplasmcytoplasmmitochondrionneuronal cell bodymitochondrial inner membraneintegral component of membranedrug bindingFMN bindingubiquinone bindingdihydroorotate dehydrogenase activitysmall molecule metabolic processregulation of mitochondrial fissionresponse to caffeinepositive regulation of apoptotic processresponse to starvationnucleobase-containing small molecule metabolic processfemale pregnancypyrimidine nucleobase metabolic processresponse to drug'de novo' pyrimidine nucleobase biosynthetic processlactation'de novo' UMP biosynthetic processpyrimidine nucleoside biosynthetic process Ubiquinone binding Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor. 547233279944464023217375MD7 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and derivatives Carbonyl compoundsEnolsHydrocarbon derivativesN-arylamidesNitrilesSecondary carboxylic acid amidesVinylogous acids Aromatic homomonocyclic compoundBiphenylCarbonitrileCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeEnolHydrocarbon derivativeN-arylamideNitrileOrganonitrogen compoundOrganooxygen compoundSecondary carboxylic acid amideVinylogous acid fnsP`@DR@kHheEDhdXjhdkA]zkVjPzBb@@`DJH MD7 O\C(C1CC1)=C(\C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1 InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17- CAGGGMPTWTUYHZ-ZCXUNETKSA-N C19H16N2O2 13.078482019557395 6.009849005389153 -2.629050694404218 73.11999999999999 90.74870000000001 !BbOw~_x`Bmww~@Hc}g~w@ox@g~H@k_}mwvw@k_}mpK~_{_}mww~_p zwvr6bOK8F4N0J2cR801082#N1109!3k058V021V8#V0280920JF$4V0V91!V04+XVG0 DB07443 (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide small molecule 278.3053 solid Dihydroorotate dehydrogenase (quinone), mitochondrial BE0000382 Human Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 Q02127 Dihydroorotate dehydrogenase (quinone), mitochondrial 16q22 Human nucleoplasmcytoplasmmitochondrionneuronal cell bodymitochondrial inner membraneintegral component of membranedrug bindingFMN bindingubiquinone bindingdihydroorotate dehydrogenase activitysmall molecule metabolic processregulation of mitochondrial fissionresponse to caffeinepositive regulation of apoptotic processresponse to starvationnucleobase-containing small molecule metabolic processfemale pregnancypyrimidine nucleobase metabolic processresponse to drug'de novo' pyrimidine nucleobase biosynthetic processlactation'de novo' UMP biosynthetic processpyrimidine nucleoside biosynthetic process Ubiquinone binding Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor. 547279729944391424718252BCE PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and derivatives Carbonyl compoundsEnolsHydrocarbon derivativesN-arylamidesNitrilesSecondary carboxylic acid amidesVinylogous acids Aromatic homomonocyclic compoundBiphenylCarbonitrileCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeEnolHydrocarbon derivativeN-arylamideNitrileOrganonitrogen compoundOrganooxygen compoundSecondary carboxylic acid amideVinylogous acid fjmP`@DR@kHheEDhe\hdkNrUjdN`H@@ABb@ BCE C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1 InChI=1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12- MUVPBAIVOHJDOC-VBKFSLOCSA-N C17H14N2O2 13.085421428310887 6.409689703209372 -3.214606454333785 73.12 83.5553 !Bg|XTv]SYQ|_Fah_@k]eXF]S[_}mw~g}gK@JwJxRw_]~Ywyfw@bnDmwvw@ox@mwvw@` Cyclin-dependent kinase 16 BE0004076BE0004077 HumanHuman Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 Q9UQM7Q00536 Calcium/calmodulin-dependent protein kinase type II subunit alphaCyclin-dependent kinase 16 5q32 HumanHuman presynaptic membranecell junctioncytosolmitochondrionnucleoplasmnucleusendocytic vesicle membraneplasma membranecalmodulin bindingglutamate receptor bindingprotein homodimerization activityATP bindingkinase activityprotein serine/threonine kinase activitycalmodulin-dependent protein kinase activitysynaptic transmissionregulation of cellular response to heatinsulin receptor signaling pathwayG1/S transition of mitotic cell cycleregulation of neuronal synaptic plasticityMAPK cascadepeptidyl-serine phosphorylationneurotrophin TRK receptor signaling pathwayregulation of neurotransmitter secretionregulation of mitochondrial membrane permeability involved in apoptotic processprotein phosphorylationcalcium ion transportinterferon-gamma-mediated signaling pathwayRas protein signal transductionpositive regulation of cardiac muscle cell apoptotic processaxon guidancevascular endothelial growth factor receptor signaling pathwaypositive regulation of calcium ion transportepidermal growth factor receptor signaling pathwayangiotensin-activated signaling pathwayresponse to ischemiainnate immune responsecytokine-mediated signaling pathwaypositive regulation of NF-kappaB transcription factor activityFc-epsilon receptor signaling pathwayactivation of MAPKK activityprotein autophosphorylationsmall GTPase mediated signal transductioncellular response to heatfibroblast growth factor receptor signaling pathwayneuron projectioncytoplasmtransport vesiclemicrotubule cytoskeletonplasma membranesynaptic vesiclecell junctionextrinsic component of cytoplasmic side of plasma membraneATP bindingcyclin-dependent protein serine/threonine kinase activityprotein serine/threonine kinase activityneuron projection developmentspermatogenesisexocytosisregulation of insulin secretion involved in cellular response to glucose stimulusgrowth hormone secretionprotein phosphorylation Protein serine/threonine kinase activityProtein serine/threonine kinase activity CaM-kinase II (CAMK2) is a prominent kinase in the central nervous system that may function in long-term potentiation and neurotransmitter release. Member of the NMDAR signaling complex in excitatory synapses it may regulate NMDAR-dependent potentiation of the AMPAR and synaptic plasticity (By similarity).Protein kinase that plays a role in vesicle-mediated transport processes and exocytosis. Regulates GH1 release by brain neurons. Phosphorylates NSF, and thereby regulates NSF oligomerization. Required for normal spermatogenesis. Regulates neuron differentiation and dendrite development (By similarity). Plays a role in the regulation of insulin secretion in response to changes in blood glucose levels. Can phosphorylate CCNY at 'Ser-336' (in vitro). 2488001899444237FEF PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Indolines 1,2-diolsAzacyclic compoundsBenzenoidsCarbonyl compoundsEnaminesHydrocarbon derivativesLactamsOxime ethersPrimary alcoholsSecondary alcoholsSecondary carboxylic acid amidesVinylogous amides 1,2-diolAlcoholAmineAromatic heteropolycyclic compoundAzacycleBenzenoidCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeDihydroindoleEnamineHydrocarbon derivativeLactamOrganonitrogen compoundOrganooxygen compoundOxime etherPrimary alcoholSecondary alcoholSecondary carboxylic acid amideVinylogous amide fmopP@DBlBHuiLlljskk{YFZ|YvZmSEALDDUT@P{P`bZ@ FEF [H][C@](O)(CO)CCO\N=C1\C(\NC2=CC=CC=C\12)=C1\C(=O)NC2=C1C=CC=C2 InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1 RKUMZEVCWKZXFV-YOCZKUTFSA-N C20H19N3O4 14.162872483099186 10.689477872129764 6.845853815169008 103.18 104.4196 !Bmww~_{\B`Bw__ymww~_xa}mwvw@oymwvw_y xNsq46048!F01#801V8$F&2F058$F84&F8(1#c1!8#4#F4$6030 DB07914 (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID small molecule 218.2054 solid Glutathione S-transferaseCatechol 2,3-dioxygenase BE0004124BE0004125 Burkholderia xenovorans (strain LB400)Rhodococcus sp. (strain RHA1) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 1059223510592235 Q59721Q0S9X1 Glutathione S-transferaseCatechol 2,3-dioxygenase Burkholderia xenovorans (strain LB400)Rhodococcus jostii (strain RHA1) glutathione transferase activitymetal ion bindingcatechol 2,3-dioxygenase activity Glutathione transferase activityMetal ion binding 54621929944438516188846HPX PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Acetophenones This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Acryloyl compoundsAryl ketonesBenzoyl derivativesCarbocyclic fatty acidsCarboxylic acidsEnolsEnonesHydrocarbon derivativesMedium-chain keto acids and derivativesMonocarboxylic acids and derivativesUnsaturated fatty acids AcetophenoneAcryloyl-groupAlpha,beta-unsaturated ketoneAromatic homomonocyclic compoundAryl ketoneBenzoylCarbocyclic fatty acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeEnolEnoneFatty acylHydrocarbon derivativeKetoneMedium-chain keto acidMonocarboxylic acid or derivativesOrganooxygen compoundUnsaturated fatty acid f`a@P@@HIIInu[eW^ZfY`@@HHl` HPX OC(=O)C(\O)=C/C=C/C(=O)C1=CC=CC=C1 InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+ RDRDHXDYMGUCKE-VCABWLAWSA-N C12H10O4 11.639119892899584 3.4799635726538467 -6.117600815419245 74.6 60.71010000000001 !BbOvH@oy`BH[]}g~H@oymvH_yb@JHXc}b@H xNsq46048!F01#801V8$F#2!HF058$F84$20F8&810F0c3!8#4#F4$6030 DB07516 (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid small molecule 252.65 solid 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BE0003969 Burkholderia xenovorans (strain LB400) Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 10592235 P47229 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Burkholderia xenovorans (strain LB400) 2,6-dioxo-6-phenylhexa-3-enoate hydrolase activity2-hydroxy-6-oxonona-2,4-dienedioate hydrolase activityaromatic compound catabolic process 2-hydroxy-6-oxonona-2,4-dienedioate hydrolase activity Catalyzes an unusual C-C bond hydrolysis of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to produce benzoic acid and 2-hydroxy-2,4-pentadienoic acid (HPD). 177497299944398722376702C1E PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Acetophenones This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Acryloyl compoundsAryl ketonesBenzoyl derivativesCarbocyclic fatty acidsCarboxylic acidsChloroalkenesEnonesHalogenated fatty acidsHydrocarbon derivativesMedium-chain keto acids and derivativesMonocarboxylic acids and derivativesOrganochloridesUnsaturated fatty acidsVinyl chloridesVinylogous halides AcetophenoneAcryloyl-groupAlpha,beta-unsaturated ketoneAromatic homomonocyclic compoundAryl ketoneBenzoylCarbocyclic fatty acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeChloroalkeneEnoneFatty acylHaloalkeneHalogenated fatty acidHydrocarbon derivativeKetoneMedium-chain keto acidMonocarboxylic acid or derivativesOrganochlorideOrganohalogen compoundOrganooxygen compoundUnsaturated fatty acidVinyl chlorideVinyl halideVinylogous halide fhq@R@B\DhDQdTTVbLtRW`sTmL@@ADFd@ C1E OC(=O)C(\O)=C(\Cl)/C=C/C(=O)C1=CC=CC=C1 InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9- IBJDCVXDXGFGIO-FKTQTOOFSA-N C12H9ClO4 10.045507239022454 3.283626715960791 -6.760225336642031 74.6 65.42630000000001 !BpJXZXER{pJ[@ieR{pJ[RtHPk`CFH@oyUHRH_Xa}g~_xa}g~H_X`BbGvH@ha}`BH@ha} yyuMPIOG8k5k4035FN0GVN@m04FF939@0HIV58V038k9611!2GV5XG6WFc89TlG19J@XZV64V@451F61F1B0V DB02139 (2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine small molecule 444.34 solid Squalene--hopene cyclase BE0001553 Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 171392841701642310592235 P33247 Squalene--hopene cyclase Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / JCM 5260 / NBRC 15652 / NCIMB 11725 / NRRL B-14509 / 104-1A) plasma membranelyase activitysqualene-hopene cyclase activityhopanoid biosynthetic process Squalene-hopene cyclase activity Catalyzes the cyclization of squalene into hopene. 44599046509024393466R04 PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Organoheterocyclic compounds Azoles Pyrazoles This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Phenylpyrazoles Alkyl aryl ethersAryl bromidesAryl fluoridesAzacyclic compoundsBromobenzenesFluorobenzenesHeteroaromatic compoundsHydrocarbon derivativesIndazolesOrganobromidesOrganofluoridesTrialkylamines Alkyl aryl etherAmineAromatic heteropolycyclic compoundAryl bromideAryl fluorideAryl halideAzacycleBenzenoidBenzopyrazoleBromobenzeneEtherFluorobenzeneHalobenzeneHeteroaromatic compoundHydrocarbon derivativeIndazoleMonocyclic benzene moietyOrganobromideOrganofluorideOrganohalogen compoundOrganonitrogen compoundOrganooxygen compoundPhenylpyrazoleTertiary aliphatic amineTertiary amine 1H3A fcoqA@AJzdFIFPRYWYYWWUV^cEZ|F@BZB@jfjd`DBp R04 CN(CC=C)C\C=C\COC1=CC2=C(C=C1F)C(=NN2C)C1=CC=C(Br)C=C1 InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+ YDWPQZUWZDRRSE-AATRIKPKSA-N C22H23BrFN3O 8.556585019873019 30.29 127.8561 !B@k_}bK]}b@Jw@oybOw~@K]}mwvH@h`Bg}`Y_x@mwtlFAh_XAh@fAeTv_~_{mTKF^{JxPkf]~YwxPk ]TCvtq:UtHnaSemyBOz_XgNBUro_9Xc3OkQ6vWXDXNYCaaKt6G81DlJWd5@a_Y6w042H8kkW0Y0G0 DB03583 (2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-One small molecule 441.5 solid Cyclin-dependent kinase 2 BE0001072 Human Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34.Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. 171392841701642310592235 P24941 Cyclin-dependent kinase 2 Human centrosomeX chromosometranscription factor complexY chromosomechromosome, telomeric regionendosomecytosolcondensed chromosomecytoplasmnucleoplasmCajal bodycyclin-dependent protein kinase holoenzyme complexnucleusmetal ion bindingcyclin-dependent protein serine/threonine kinase activityATP bindingcyclin bindingpotassium ion transportcellular response to nitric oxidepositive regulation of transcription, DNA-templatedmitotic G1 DNA damage checkpointresponse to ethanolDNA replicationresponse to cAMPresponse to cadmium ionresponse to drugresponse to estradiolresponse to electrical stimulusDNA repairhistone phosphorylationRas protein signal transductioncentrosome duplicationpeptidyl-serine phosphorylationpositive regulation of cell proliferationpositive regulation of DNA-dependent DNA replication initiationlens development in camera-type eyecell divisionmeiotic nuclear divisionorgan regenerationcellular response to insulin stimulusresponse to toxic substanceanaphase-promoting complex-dependent proteasomal ubiquitin-dependent protein catabolic processdouble-strand break repairG2/M transition of mitotic cell cycleblood coagulationDNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrestdouble-strand break repair via homologous recombinationmitotic cell cycleregulation of ubiquitin-protein ligase activity involved in mitotic cell cyclemitotic nuclear divisionregulation of gene silencingG1/S transition of mitotic cell cycle Metal ion binding Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synthesis, and modulates G2 progression; controls the timing of entry into mitosis/meiosis by controlling the subsequent activation of cyclin B/CDK1 by phosphorylation, and coordinates the activation of cyclin B/CDK1 at the centrosome and in the nucleus. Crucial role in orchestrating a fine balance between cellular proliferation, cell death, and DNA repair in human embryonic stem cells (hESCs). Activity of CDK2 is maximal during S phase and G2; activated by interaction with cyclin E during the early stages of DNA synthesis to permit G1-S transition, and subsequently activated by cyclin A2 (cyclin A1 in germ cells) during the late stages of DNA replication to drive the transition from S phase to mitosis, the G2 phase. EZH2 phosphorylation promotes H3K27me3 maintenance and epigenetic gene silencing. Phosphorylates CABLES1 (By similarity). Cyclin E/CDK2 prevents oxidative stress-mediated Ras-induced senescence by phosphorylating MYC. Involved in G1-S phase DNA damage checkpoint that prevents cells with damaged DNA from initiating mitosis; regulates homologous recombination-dependent repair by phosphorylating BRCA2, this phosphorylation is low in S phase when recombination is active, but increases as cells progress towards mitosis. In response to DNA damage, double-strand break repair by homologous recombination a reduction of CDK2-mediated BRCA2 phosphorylation. Phosphorylation of RB1 disturbs its interaction with E2F1. NPM1 phosphorylation by cyclin E/CDK2 promotes its dissociates from unduplicated centrosomes, thus initiating centrosome duplication. Cyclin E/CDK2-mediated phosphorylation of NPAT at G1-S transition and until prophase stimulates the NPAT-mediated activation of histone gene transcription during S phase. Required for vitamin D-mediated growth inhibition by being itself inactivated. Involved in the nitric oxide- (NO) mediated signaling in a nitrosylation/activation-dependent manner. USP37 is activated by phosphorylation and thus triggers G1-S transition. CTNNB1 phosphorylation regulates insulin internalization. Phosphorylates FOXP3 and negatively regulates its transcriptional activity and protein stability (By similarity). 5289321465065694451312RYU PubChem CompoundPubChem SubstanceChemSpiderPDB experimental Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Azacyclic compoundsCarbonyl compoundsEnaminesHydrocarbon derivativesIndolinesLactamsPiperidinesSecondary alcoholsSecondary carboxylic acid amidesSulfonamidesSulfonylsTertiary alcoholsVinylogous amides AlcoholAmineAromatic heteropolycyclic compoundAzacycleBenzenesulfonamideCarbonyl groupCarboxamide groupCarboxylic acid amideCarboxylic acid derivativeDihydroindoleEnamineHydrocarbon derivativeIndole or derivativesLactamOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganosulfur compoundPiperidineSecondary alcoholSecondary carboxylic acid amideSulfonamideSulfonic acid derivativeSulfonylTertiary alcoholVinylogous amide 2BHH eol\JH@LLjhD@ba`@cIICEDdeieEeBiEleKCOHlnikgej`hJJYjj@H``ZH`b` RYU OC1CCN(CC1)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)\C2=C1/NC2=C(C=CC=C2)[C@]1(C)O InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1 AYOAIABDFUJDKQ-SQJPUDIVSA-N C22H23N3O5S 13.500227247564567 10.54708180708804 -1.8856580570824617 118.97 119.83239999999996 !B_y}mpJw_y}mp xPk74L0X020k!8VW!V04$8F/#V%F/,4$@050 DB02536 367-47-5 (2r)-2,3-Dihydroxypropanal small molecule 41A680M0WB 90.0779 solid Melting Point 145 °C PhysProp 54457901446508159C021547313GR ChEBIPubChem CompoundPubChem SubstanceKEGG CompoundChemSpiderPDB experimental Organic compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides This compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Monosaccharides 1,2-diolsAlpha-hydroxyaldehydesHydrocarbon derivativesPrimary alcoholsSecondary alcoholsShort-chain aldehydes 1,2-diolAlcoholAldehydeAliphatic acyclic compoundAlpha-hydroxyaldehydeCarbonyl groupHydrocarbon derivativeMonosaccharidePrimary alcoholSecondary alcoholShort-chain aldehyde 1W3T gGQ`AjdmmUD`@ OC[C@@H](O)C=O InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 MNQZXJOMYWMBOU-VKHMYHEASA-N C3H6O3 15.109409674857876 12.804069324666727 -3.001809498899698 57.53 19.4581 !BKAaeX@C~FBplYqi`UHPkaF@ZwyffpKmTXAh zrzhzxUipGywnlt9DhDm63H_V9GP8VZ97HlE970Z0@bN4fFV8Xe2c0VG4s0s_GFVk0VV134k#2N4#Ya0n0 DB01797 (2r)-2-(Aminomethyl)-2,4-Dihydroxy-5-Oxo-3-(2-Oxoethyl)-2,5-Dihydro-1h-Imidazol-3-Ium small molecule 204.1607 solid 4693621946507549CR5 PubChem CompoundPubChem SubstancePDB experimental Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides AlkanolaminesAlpha amino acids and derivativesAlpha-imino acidsAzacyclic compoundsCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesImidazolinonesLactamsMonoalkylaminesMonocarboxylic acids and derivativesOrganic cationsOrthocarboxylic acid derivativesSecondary carboxylic acid amidesUreides 3-imidazolineAliphatic heteromonocyclic compoundAlkanolamineAlpha peptideAlpha-amino acid or derivativesAlpha-imino acidAlpha-imino acid or derivativesAmineAzacycleCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid amideHydrocarbon derivativeImidazol