Found 41 hits Enz. Inhib. hit(s) with all data for entry = 50026069 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Bcl2-associated agonist of cell death
(Homo sapiens (Human)) | BDBM50270877
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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| Article PubMed
| <0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to BH3 binding groove of BclXL |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50221972
((2S,3S)-2-(4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)p...)Show SMILES CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2ncnn2c1 |r| Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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Patents
Similars
| PDB Article PubMed
| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to DPP4 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Receptor-type tyrosine-protein phosphatase beta
(Homo sapiens (Human)) | BDBM50270587
(5-(3-Cyclohexyl-4'-fluoro-2'-trifluoromethyl-biphe...)Show SMILES OC(=O)c1cc(on1)-c1ccc(cc1C1CCCCC1)-c1ccc(F)cc1C(F)(F)F Show InChI InChI=1S/C23H19F4NO3/c24-15-7-9-16(19(11-15)23(25,26)27)14-6-8-17(21-12-20(22(29)30)28-31-21)18(10-14)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,29,30) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of PtpB |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50178428
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)Show InChI InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to DPP4 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Queuine tRNA-ribosyltransferase catalytic subunit 1
(Homo sapiens (Human)) | BDBM50240341
(2-AMINOQUINAZOLIN-4(3H)-ONE | 2-Amino-quinazolin-4...)Show InChI InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12) | PDB
KEGG
UniProtKB/SwissProt
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| Article PubMed
| 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of TGT |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Queuine tRNA-ribosyltransferase catalytic subunit 1
(Homo sapiens (Human)) | BDBM50271082
(4-(4-methoxyphenethyl)-6-amino-3H-imidazo[4,5-g]qu...)Show SMILES COc1ccc(CCc2c3[nH]cnc3cc3c2nc(N)[nH]c3=O)cc1 Show InChI InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid UniChem
| Article PubMed
| 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of TGT |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Nitric oxide synthase, brain
(Homo sapiens (Human)) | BDBM50226527
(CHEMBL107251 | N-(3-(AMINOMETHYL)BENZYL)ACETAMIDIN...)Show InChI InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13) | PDB MMDB
Reactome pathway KEGG
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| MMDB Article PubMed
| 7.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity nNOS |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Phenylethanolamine N-methyltransferase
(Homo sapiens (Human)) | BDBM13014
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| DrugBank MMDB PDB Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of PNMT |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM12589
((2R,3S)-3-({[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)...)Show SMILES COc1ccc(cc1)S(=O)(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NCc1cc(Cl)ccc1-n1cnnn1 |r| Show InChI InChI=1S/C25H27ClN6O4S/c1-36-21-8-10-22(11-9-21)37(34,35)29-16-25(33)23(13-18-5-3-2-4-6-18)27-15-19-14-20(26)7-12-24(19)32-17-28-30-31-32/h2-12,14,17,23,25,27,29,33H,13,15-16H2,1H3/t23-,25+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of thrombin |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50176510
((S)-4-oxo-3-(2-((4-(quinoxalin-2-ylamino)benzamido...)Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1)C=O |r| Show InChI InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of caspase 1 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Methionine aminopeptidase 2
(Homo sapiens (Human)) | BDBM17462
(1,2,3-triazole analogue, 18 | 5-(3-methylphenyl)-1...)Show InChI InChI=1S/C9H9N3/c1-7-3-2-4-8(5-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| MMDB PDB Article PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of MetAp2 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM11558
((3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1...)Show SMILES N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F |r| Show InChI InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to DPP4 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Phenylethanolamine N-methyltransferase
(Homo sapiens (Human)) | BDBM50240934
(3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,...)Show InChI InChI=1S/C13H17F3N2O3S/c14-13(15,16)3-4-18-22(20,21)12-2-1-9-5-11(8-19)17-7-10(9)6-12/h1-2,6,11,17-19H,3-5,7-8H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of PNMT |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Urokinase-type plasminogen activator
(Homo sapiens (Human)) | BDBM50231528
(4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-(piperidi...)Show SMILES CCOc1c(Cl)cc(cc1NC(=O)c1cc(C)c(OCCN)c(C)c1)N1CCCCC1 Show InChI InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 72 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of uPA |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50270611
(4-(6,7-Dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-pip...)Show SMILES COc1cc2[nH]c3ncnc(N4CCN(CC4)C(=S)Nc4ccc(cc4)S(=O)(=O)Nc4ncccn4)c3c2cc1OC Show InChI InChI=1S/C27H27N9O4S2/c1-39-21-14-19-20(15-22(21)40-2)33-24-23(19)25(31-16-30-24)35-10-12-36(13-11-35)27(41)32-17-4-6-18(7-5-17)42(37,38)34-26-28-8-3-9-29-26/h3-9,14-16H,10-13H2,1-2H3,(H,32,41)(H,28,29,34)(H,30,31,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| Article PubMed
| n/a | n/a | 94 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of aurora kinase A |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50176515
((S)-4-oxo-3-(6-(4-(quinoxalin-2-ylamino)benzamido)...)Show SMILES OC(=O)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C=O |r| Show InChI InChI=1S/C25H27N5O5/c31-16-19(14-24(33)34)29-23(32)8-2-1-5-13-26-25(35)17-9-11-18(12-10-17)28-22-15-27-20-6-3-4-7-21(20)30-22/h3-4,6-7,9-12,15-16,19H,1-2,5,8,13-14H2,(H,26,35)(H,28,30)(H,29,32)(H,33,34)/t19-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of caspase 1 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Homo sapiens (Human)) | BDBM50169047
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 | PDB
UniProtKB/SwissProt
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| PDB Article PubMed
| n/a | n/a | 2.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of COX1 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50270610
(4-chloro-6,7-dimethoxy-9H-pyrimido[4,5-b]indole | ...)Show InChI InChI=1S/C12H10ClN3O2/c1-17-8-3-6-7(4-9(8)18-2)16-12-10(6)11(13)14-5-15-12/h3-5H,1-2H3,(H,14,15,16) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| Article PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of aurora kinase A |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Bcl2-associated agonist of cell death
(Homo sapiens (Human)) | BDBM50270876
(3-((E)-2-Biphenyl-3-yl-vinyl)-4'-fluoro-biphenyl-4...)Show SMILES OC(=O)c1ccc(cc1\C=C\c1cccc(c1)-c1ccccc1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H19FO2/c28-25-14-11-21(12-15-25)23-13-16-26(27(29)30)24(18-23)10-9-19-5-4-8-22(17-19)20-6-2-1-3-7-20/h1-18H,(H,29,30)/b10-9+ | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 6.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to BH3 binding groove of BclXL |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM24631
(4-[(6-chloropyrazin-2-yl)amino]benzene-1-sulfonami...)Show InChI InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
| MMDB PDB Article PubMed
| n/a | n/a | 9.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of CDK2 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM12586
((2R,3S)-3-amino-2-hydroxy-N-(4-methoxy-2,3,6-trime...)Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)NC[C@@H](O)[C@@H](N)Cc1ccccc1 |r| Show InChI InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of thrombin |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aurora kinase A
(Homo sapiens (Human)) | BDBM50166571
(2-sulfanilamidopyrimidine | 2-sulfanilylaminopyrim...)Show InChI InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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Patents
| Article PubMed
| n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of aurora kinase A |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM11555
((1-phenylcyclopentyl)methanamine | 1-METHYLAMINE-1...)Show InChI InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to DPP4 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
RAC-alpha serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM16211
(5-methyl-4-phenyl-1H-pyrazole | CHEMBL228114 | pyr...)Show InChI InChI=1S/C10H10N2/c1-8-10(7-11-12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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Patents
Similars
| Article PubMed
| n/a | n/a | 8.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of protein kinase B |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
RAC-alpha serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM16215
(4-phenyl-1H-pyrazole | CHEMBL390066 | JMC514968 Co...)Show InChI InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-11-7-9/h1-7H,(H,10,11) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.35E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of protein kinase B |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Urokinase-type plasminogen activator
(Homo sapiens (Human)) | BDBM50092659
(2-AMINO-5-HYDROXY-BENZIMIDAZOLE | 2-Amino-3H-benzo...)Show InChI InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MMDB PC cid PC sid UniChem
Patents
| MMDB Article PubMed
| n/a | n/a | 2.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of uPA |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM12582
(1-(4-chlorophenyl)-1H-1,2,3,4-tetrazole | 1-(4-chl...)Show InChI InChI=1S/C7H5ClN4/c8-6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
| PDB Article PubMed
| n/a | n/a | 3.30E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of thrombin |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM12582
(1-(4-chlorophenyl)-1H-1,2,3,4-tetrazole | 1-(4-chl...)Show InChI InChI=1S/C7H5ClN4/c8-6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
| PDB Article PubMed
| n/a | n/a | 3.30E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of thrombin |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM24626
(6-chloropyrazin-2-amine | 6-chloropyrazin-2-amine,...)Show InChI InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
| MMDB PDB Article PubMed
| n/a | n/a | 3.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of CDK2 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Urokinase-type plasminogen activator
(Homo sapiens (Human)) | BDBM50135883
((2R)-1-(2,6-dimethylphenoxy)propan-2-amine | (R)-1...)Show InChI 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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB Article PubMed
| n/a | n/a | >1.00E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of uPA |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM14320
(1-amino-isoquinoline | CHEMBL62083 | Fragment 17 |...)Show InChI InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 2.00E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM20628
(2-(4-hydroxyphenyl)-1-benzothiophen-6-ol | CHEMBL4...)Show InChI InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Activity against estrogen receptor alpha |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50270609
((3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H...)Show InChI InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 1.50E+5 | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to HSP90 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50266103
((E)-3-(2-((2-amino-6-methylpyrimidin-4-yl)ethynyl)...)Show InChI InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,10-11H,8-9H2,1H3,(H2,18,20,21)/b19-11+ | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to HSP90 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50270588
(4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE | CH...)Show InChI InChI=1S/C6H6F3N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MMDB PC cid PC sid PDB UniChem
Patents
| MMDB PDB Article PubMed
| n/a | n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to HSP90 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Carbonic anhydrase 2
(Bos taurus) | BDBM50271035
((S)-4-(1-(1-(3-aza-bicyclo[3.2.2]nonan-3-yl)-3-met...)Show SMILES CC(C)[C@@H](C(=O)N1CC2CCC(CC2)C1)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r,wU:3.16,THB:4:6:9.10:13.12,(12.04,-2.81,;11.56,-4.27,;10.05,-4.58,;12.58,-5.42,;14.09,-5.1,;15.11,-6.25,;14.57,-3.64,;15.59,-2.35,;15.19,-.74,;16.35,.25,;14.96,.02,;13.56,-1.17,;12.3,-.79,;13.73,-.09,;14.53,-2.3,;12.1,-6.88,;10.63,-7.35,;10.63,-8.89,;12.09,-9.37,;13,-8.13,;9.3,-9.67,;9.3,-11.22,;7.96,-11.99,;6.63,-11.22,;6.63,-9.67,;7.96,-8.9,;5.29,-11.99,;3.95,-12.75,;6.06,-13.33,;4.54,-10.65,)| Show InChI InChI=1S/C21H29N5O3S/c1-14(2)20(21(27)25-11-15-3-4-16(12-25)6-5-15)26-13-19(23-24-26)17-7-9-18(10-8-17)30(22,28)29/h7-10,13-16,20H,3-6,11-12H2,1-2H3,(H2,22,28,29)/t15?,16?,20-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of bovine carbonic anhydrase2 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 2
(Bos taurus) | BDBM50236140
(4-ethynyl benzene sulfonamide | 4-ethynylbenzenesu...)Show InChI InChI=1S/C8H7NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h1,3-6H,(H2,9,10,11) | PDB MMDB
KEGG
UniProtKB/SwissProt
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CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of bovine carbonic anhydrase2 |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Bcl2-associated agonist of cell death
(Homo sapiens (Human)) | BDBM50270875
(5,6,7,8-tetrahydro-1-naphthol | CHEMBL449132)Show InChI InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
| Article PubMed
| n/a | n/a | n/a | 2.00E+6 | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to BH3 binding groove of BclXL |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM19441
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | n/a | 22 | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Activity against estrogen receptor alpha |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Bcl2-associated agonist of cell death
(Homo sapiens (Human)) | BDBM50060993
(4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID | 4'-Flu...)Show InChI InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16) | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
| Article PubMed
| n/a | n/a | n/a | 4.00E+5 | n/a | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Binding affinity to BH3 binding groove of BclXL |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM20628
(2-(4-hydroxyphenyl)-1-benzothiophen-6-ol | CHEMBL4...)Show InChI InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a |
Astex Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Activity against estrogen receptor alpha |
J Med Chem 51: 3661-80 (2008)
Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |