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Compile Data Set for Download or QSAR

Found 806 hits with Last Name = 'sawyer' and Initial = 'tk'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Caspase-1


(Homo sapiens (Human))
BDBM12197
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CCCCCc1ccccc1 |r|
Show InChI InChI=1S/C34H46N4O8/c1-21(2)31(38-33(45)28(36-23(4)39)19-25-15-17-26(40)18-16-25)34(46)35-22(3)32(44)37-27(20-30(42)43)29(41)14-10-6-9-13-24-11-7-5-8-12-24/h5,7-8,11-12,15-18,21-22,27-28,31,40H,6,9-10,13-14,19-20H2,1-4H3,(H,35,46)(H,36,39)(H,37,44)(H,38,45)(H,42,43)/t22-,27-,28-,31-/m0/s1
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11 -47.3n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12066
PNG
((3S)-3-({2-[4-(butan-2-yl)-3-methylphenoxy]benzene...)
Show SMILES CCC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1C |r|
Show InChI InChI=1S/C21H25NO6S/c1-4-14(2)18-10-9-17(11-15(18)3)28-19-7-5-6-8-20(19)29(26,27)22-16(13-23)12-21(24)25/h5-11,13-14,16,22H,4,12H2,1-3H3,(H,24,25)/t14?,16-/m0/s1
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100 -41.6n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12064
PNG
((3S)-3-({2-[3-methyl-4-(propan-2-yl)phenoxy]benzen...)
Show SMILES CC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1C |r|
Show InChI InChI=1S/C20H23NO6S/c1-13(2)17-9-8-16(10-14(17)3)27-18-6-4-5-7-19(18)28(25,26)21-15(12-22)11-20(23)24/h4-10,12-13,15,21H,11H2,1-3H3,(H,23,24)/t15-/m0/s1
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110 -41.3n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12070
PNG
((3S)-4-oxo-3-{[2-(4-phenylphenoxy)benzene]sulfonam...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1Oc1ccc(cc1)-c1ccccc1)C=O |r|
Show InChI InChI=1S/C22H19NO6S/c24-15-18(14-22(25)26)23-30(27,28)21-9-5-4-8-20(21)29-19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-13,15,18,23H,14H2,(H,25,26)/t18-/m0/s1
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290 -38.8n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12062
PNG
((3S)-4-oxo-3-({2-[3-(propan-2-yl)phenoxy]benzene}s...)
Show SMILES CC(C)c1cccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)c1 |r|
Show InChI InChI=1S/C19H21NO6S/c1-13(2)14-6-5-7-16(10-14)26-17-8-3-4-9-18(17)27(24,25)20-15(12-21)11-19(22)23/h3-10,12-13,15,20H,11H2,1-2H3,(H,22,23)/t15-/m0/s1
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410 -37.9n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12058
PNG
((3S)-3-{[2-(3-methylphenoxy)benzene]sulfonamido}-4...)
Show SMILES Cc1cccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)c1 |r|
Show InChI InChI=1S/C17H17NO6S/c1-12-5-4-6-14(9-12)24-15-7-2-3-8-16(15)25(22,23)18-13(11-19)10-17(20)21/h2-9,11,13,18H,10H2,1H3,(H,20,21)/t13-/m0/s1
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430 -37.8n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12067
PNG
((3S)-4-oxo-3-({2-[4-(pentan-3-yl)phenoxy]benzene}s...)
Show SMILES CCC(CC)c1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1 |r|
Show InChI InChI=1S/C21H25NO6S/c1-3-15(4-2)16-9-11-18(12-10-16)28-19-7-5-6-8-20(19)29(26,27)22-17(14-23)13-21(24)25/h5-12,14-15,17,22H,3-4,13H2,1-2H3,(H,24,25)/t17-/m0/s1
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440 -37.7n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12061
PNG
((3S)-4-oxo-3-{[2-(3,4,5-trimethylphenoxy)benzene]s...)
Show SMILES Cc1cc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc(C)c1C |r|
Show InChI InChI=1S/C19H21NO6S/c1-12-8-16(9-13(2)14(12)3)26-17-6-4-5-7-18(17)27(24,25)20-15(11-21)10-19(22)23/h4-9,11,15,20H,10H2,1-3H3,(H,22,23)/t15-/m0/s1
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450 -37.7n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12065
PNG
((3S)-3-({2-[4-(butan-2-yl)phenoxy]benzene}sulfonam...)
Show SMILES CCC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1 |r|
Show InChI InChI=1S/C20H23NO6S/c1-3-14(2)15-8-10-17(11-9-15)27-18-6-4-5-7-19(18)28(25,26)21-16(13-22)12-20(23)24/h4-11,13-14,16,21H,3,12H2,1-2H3,(H,23,24)/t14?,16-/m0/s1
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490 -37.5n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12063
PNG
((3S)-4-oxo-3-({2-[4-(propan-2-yl)phenoxy]benzene}s...)
Show SMILES CC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1 |r|
Show InChI InChI=1S/C19H21NO6S/c1-13(2)14-7-9-16(10-8-14)26-17-5-3-4-6-18(17)27(24,25)20-15(12-21)11-19(22)23/h3-10,12-13,15,20H,11H2,1-2H3,(H,22,23)/t15-/m0/s1
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620 -36.9n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12068
PNG
((3S)-3-{[2-(4-cyclopentylphenoxy)benzene]sulfonami...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1Oc1ccc(cc1)C1CCCC1)C=O |r|
Show InChI InChI=1S/C21H23NO6S/c23-14-17(13-21(24)25)22-29(26,27)20-8-4-3-7-19(20)28-18-11-9-16(10-12-18)15-5-1-2-6-15/h3-4,7-12,14-15,17,22H,1-2,5-6,13H2,(H,24,25)/t17-/m0/s1
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880 -36.0n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12069
PNG
((3S)-3-{[2-(4-cyclohexylphenoxy)benzene]sulfonamid...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1Oc1ccc(cc1)C1CCCCC1)C=O |r|
Show InChI InChI=1S/C22H25NO6S/c24-15-18(14-22(25)26)23-30(27,28)21-9-5-4-8-20(21)29-19-12-10-17(11-13-19)16-6-2-1-3-7-16/h4-5,8-13,15-16,18,23H,1-3,6-7,14H2,(H,25,26)/t18-/m0/s1
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900 -35.9n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12060
PNG
((3S)-3-{[2-(2,3-dimethylphenoxy)benzene]sulfonamid...)
Show SMILES Cc1cccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)c1C |r|
Show InChI InChI=1S/C18H19NO6S/c1-12-6-5-8-15(13(12)2)25-16-7-3-4-9-17(16)26(23,24)19-14(11-20)10-18(21)22/h3-9,11,14,19H,10H2,1-2H3,(H,21,22)/t14-/m0/s1
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1.00E+3 -35.6n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12059
PNG
((3S)-3-{[2-(4-methylphenoxy)benzene]sulfonamido}-4...)
Show SMILES Cc1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1 |r|
Show InChI InChI=1S/C17H17NO6S/c1-12-6-8-14(9-7-12)24-15-4-2-3-5-16(15)25(22,23)18-13(11-19)10-17(20)21/h2-9,11,13,18H,10H2,1H3,(H,20,21)/t13-/m0/s1
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1.10E+3 -35.4n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12055
PNG
((3S)-4-oxo-3-[(2-phenylbenzene)sulfonamido]butanoi...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1-c1ccccc1)C=O |r|
Show InChI InChI=1S/C16H15NO5S/c18-11-13(10-16(19)20)17-23(21,22)15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,11,13,17H,10H2,(H,19,20)/t13-/m0/s1
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1.60E+3 -34.4n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12055
PNG
((3S)-4-oxo-3-[(2-phenylbenzene)sulfonamido]butanoi...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1-c1ccccc1)C=O |r|
Show InChI InChI=1S/C16H15NO5S/c18-11-13(10-16(19)20)17-23(21,22)15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,11,13,17H,10H2,(H,19,20)/t13-/m0/s1
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1.60E+3 -34.4n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12049
PNG
((3S)-3-[(3-methyl-2-phenylbenzene)sulfonamido]-4-o...)
Show SMILES Cc1cccc(c1-c1ccccc1)S(=O)(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C17H17NO5S/c1-12-6-5-9-15(17(12)13-7-3-2-4-8-13)24(22,23)18-14(11-19)10-16(20)21/h2-9,11,14,18H,10H2,1H3,(H,20,21)/t14-/m0/s1
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1.90E+3 -34.0n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12054
PNG
((3S)-3-{[2-(3-acetamidophenyl)benzene]sulfonamido}...)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccccc1S(=O)(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C18H18N2O6S/c1-12(22)19-14-6-4-5-13(9-14)16-7-2-3-8-17(16)27(25,26)20-15(11-21)10-18(23)24/h2-9,11,15,20H,10H2,1H3,(H,19,22)(H,23,24)/t15-/m0/s1
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2.30E+3 -33.5n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12056
PNG
((3S)-4-oxo-3-[(2-phenoxybenzene)sulfonamido]butano...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1Oc1ccccc1)C=O |r|
Show InChI InChI=1S/C16H15NO6S/c18-11-12(10-16(19)20)17-24(21,22)15-9-5-4-8-14(15)23-13-6-2-1-3-7-13/h1-9,11-12,17H,10H2,(H,19,20)/t12-/m0/s1
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2.40E+3 -33.4n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12057
PNG
((3S)-3-{[2-(2-methylphenoxy)benzene]sulfonamido}-4...)
Show SMILES Cc1ccccc1Oc1ccccc1S(=O)(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C17H17NO6S/c1-12-6-2-3-7-14(12)24-15-8-4-5-9-16(15)25(22,23)18-13(11-19)10-17(20)21/h2-9,11,13,18H,10H2,1H3,(H,20,21)/t13-/m0/s1
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3.00E+3 -32.8n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12051
PNG
((3S)-3-{[2-(3-methylphenyl)benzene]sulfonamido}-4-...)
Show SMILES Cc1cccc(c1)-c1ccccc1S(=O)(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C17H17NO5S/c1-12-5-4-6-13(9-12)15-7-2-3-8-16(15)24(22,23)18-14(11-19)10-17(20)21/h2-9,11,14,18H,10H2,1H3,(H,20,21)/t14-/m0/s1
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3.10E+3 -32.7n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12071
PNG
(4-[4-(2-{[(2S)-1-carboxy-3-oxopropan-2-yl]sulfamoy...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1Oc1ccc(cc1)-c1ccc(cc1)C(O)=O)C=O |r|
Show InChI InChI=1S/C23H19NO8S/c25-14-18(13-22(26)27)24-33(30,31)21-4-2-1-3-20(21)32-19-11-9-16(10-12-19)15-5-7-17(8-6-15)23(28)29/h1-12,14,18,24H,13H2,(H,26,27)(H,28,29)/t18-/m0/s1
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4.20E+3 -31.9n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 11: 2779-82 (2001)


Article DOI: 10.1021/jm900303m
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12050
PNG
((3S)-3-{[2-(2-methylphenyl)benzene]sulfonamido}-4-...)
Show SMILES Cc1ccccc1-c1ccccc1S(=O)(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C17H17NO5S/c1-12-6-2-3-7-14(12)15-8-4-5-9-16(15)24(22,23)18-13(11-19)10-17(20)21/h2-9,11,13,18H,10H2,1H3,(H,20,21)/t13-/m0/s1
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6.80E+3 -30.7n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12053
PNG
((3S)-3-{[2-(naphthalen-1-yl)benzene]sulfonamido}-4...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1-c1cccc2ccccc12)C=O |r|
Show InChI InChI=1S/C20H17NO5S/c22-13-15(12-20(23)24)21-27(25,26)19-11-4-3-9-18(19)17-10-5-7-14-6-1-2-8-16(14)17/h1-11,13,15,21H,12H2,(H,23,24)/t15-/m0/s1
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6.90E+3 -30.6n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12052
PNG
((3S)-3-{[2-(4-methylphenyl)benzene]sulfonamido}-4-...)
Show SMILES Cc1ccc(cc1)-c1ccccc1S(=O)(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C17H17NO5S/c1-12-6-8-13(9-7-12)15-4-2-3-5-16(15)24(22,23)18-14(11-19)10-17(20)21/h2-9,11,14,18H,10H2,1H3,(H,20,21)/t14-/m0/s1
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7.20E+3 -30.5n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12047
PNG
((3S)-3-benzenesulfonamido-4-oxobutanoic acid | (S)...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1)C=O |r|
Show InChI InChI=1S/C10H11NO5S/c12-7-8(6-10(13)14)11-17(15,16)9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,13,14)/t8-/m0/s1
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9.40E+3 -29.8n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12045
PNG
((3S)-3-benzenesulfonamido-4-oxo-9-phenylnonanoic a...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)CCCCCc1ccccc1 |r|
Show InChI InChI=1S/C21H25NO5S/c23-20(15-9-2-6-12-17-10-4-1-5-11-17)19(16-21(24)25)22-28(26,27)18-13-7-3-8-14-18/h1,3-5,7-8,10-11,13-14,19,22H,2,6,9,12,15-16H2,(H,24,25)/t19-/m0/s1
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2.40E+4 -27.4n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12046
PNG
((3S)-3-benzenesulfonamido-4-oxo-5-[(3-phenylpropyl...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)CSCCCc1ccccc1 |r|
Show InChI InChI=1S/C20H23NO5S2/c22-19(15-27-13-7-10-16-8-3-1-4-9-16)18(14-20(23)24)21-28(25,26)17-11-5-2-6-12-17/h1-6,8-9,11-12,18,21H,7,10,13-15H2,(H,23,24)/t18-/m0/s1
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2.40E+4 -27.4n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12044
PNG
((3S)-3-{[(benzyloxy)carbonyl]amino}-4-oxo-5-[(3-ph...)
Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CSCCCc1ccccc1 |r|
Show InChI InChI=1S/C22H25NO5S/c24-20(16-29-13-7-12-17-8-3-1-4-9-17)19(14-21(25)26)23-22(27)28-15-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,23,27)(H,25,26)/t19-/m0/s1
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2.50E+4 -27.3n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM12043
PNG
((3S)-3-{[(benzyloxy)carbonyl]amino}-4-oxo-9-phenyl...)
Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CCCCCc1ccccc1 |r|
Show InChI InChI=1S/C23H27NO5/c25-21(15-9-3-6-12-18-10-4-1-5-11-18)20(16-22(26)27)24-23(28)29-17-19-13-7-2-8-14-19/h1-2,4-5,7-8,10-11,13-14,20H,3,6,9,12,15-17H2,(H,24,28)(H,26,27)/t20-/m0/s1
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1.19E+5 -23.3n/an/an/an/an/a7.037



Pfizer



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem 10: 31-40 (2002)


Article DOI: 10.1021/jm900472s
BindingDB Entry DOI: 10.7270/Q2BP011G
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022835
PNG
(Ac-Ftr-Pro-Phe-His-Sta-Ile-NH2 | CHEMBL419531)
Show SMILES CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(C)=O)C(N)=O
Show InChI InChI=1S/C48H64N10O9/c1-6-29(4)43(44(49)63)56-42(62)23-41(61)35(19-28(2)3)53-46(65)37(22-33-24-50-26-51-33)54-45(64)36(20-31-13-8-7-9-14-31)55-47(66)40-17-12-18-58(40)48(67)38(52-30(5)60)21-32-25-57(27-59)39-16-11-10-15-34(32)39/h7-11,13-16,24-29,35-38,40-41,43,61H,6,12,17-23H2,1-5H3,(H2,49,63)(H,50,51)(H,52,60)(H,53,65)(H,54,64)(H,55,66)(H,56,62)/t29-,35-,36-,37-,38-,40-,41?,43-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin


J Med Chem 31: 18-30 (1988)


BindingDB Entry DOI: 10.7270/Q2C53MDQ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50368278
PNG
(CHEMBL1790497)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin


J Med Chem 31: 18-30 (1988)


BindingDB Entry DOI: 10.7270/Q2C53MDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a<0.150n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human LYN using poly[Glu:Tyr] by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 0.200n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RET using KKKSPGEYVNIEFG by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244622
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES CN1CCN(CC1)c1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C28H34N7OP/c1-20-7-6-8-21(2)24(20)13-14-35-19-29-25-26(30-22-9-11-23(12-10-22)37(4,5)36)31-28(32-27(25)35)34-17-15-33(3)16-18-34/h6-14,19H,15-18H2,1-5H3,(H,30,31,32)/b14-13+
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244621
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(nc12)N1CCOCC1
Show InChI InChI=1S/C27H31N6O2P/c1-19-6-5-7-20(2)23(19)12-13-33-18-28-24-25(29-21-8-10-22(11-9-21)36(3,4)34)30-27(31-26(24)33)32-14-16-35-17-15-32/h5-13,18H,14-17H2,1-4H3,(H,29,30,31)/b13-12+
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132351
PNG
(({4-[6-(2,6-Dichloro-phenyl)-8-(3-dimethylamino-pr...)
Show SMILES CN(C)CCCn1c2nc(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(3.9,-7.22,;3.9,-5.68,;2.57,-4.91,;5.23,-4.91,;5.23,-3.37,;6.56,-2.59,;6.56,-1.05,;5.21,-.28,;3.88,-1.05,;2.55,-.29,;1.22,-1.06,;-.11,-.29,;-.11,1.25,;-1.44,2.01,;-2.78,1.23,;-2.77,-.31,;-1.44,-1.07,;-4.12,2,;-4.89,.67,;-3.35,3.34,;-5.45,2.77,;-5.45,4.31,;-6.99,4.32,;-5.86,5.8,;-4.12,5.09,;2.55,1.26,;3.88,2.03,;5.21,1.26,;6.54,2.03,;7.89,1.25,;9.22,2.02,;9.22,3.57,;7.89,4.33,;10.55,4.36,;11.88,3.57,;11.88,2.02,;10.55,1.25,;10.55,-.29,;7.89,-.28,;9.22,-1.05,)|
Show InChI InChI=1S/C25H27Cl2N5O6P2/c1-31(2)11-4-12-32-23-16(13-19(24(32)33)22-20(26)5-3-6-21(22)27)14-28-25(30-23)29-17-7-9-18(10-8-17)39(34,35)15-40(36,37)38/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,34,35)(H,28,29,30)(H2,36,37,38)
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n/an/a 0.300n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase


Bioorg Med Chem Lett 13: 3071-4 (2003)


BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022861
PNG
(Ac-Ftr-Pro-Phe-His-Leu(psi)[CH(OH)CH2]Val-NH2 | CH...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(C)=O)C(O)C[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C46H61N9O8/c1-27(2)18-35(41(58)22-34(28(3)4)42(47)59)51-44(61)37(21-32-23-48-25-49-32)52-43(60)36(19-30-12-7-6-8-13-30)53-45(62)40-16-11-17-55(40)46(63)38(50-29(5)57)20-31-24-54(26-56)39-15-10-9-14-33(31)39/h6-10,12-15,23-28,34-38,40-41,58H,11,16-22H2,1-5H3,(H2,47,59)(H,48,49)(H,50,57)(H,51,61)(H,52,60)(H,53,62)/t34-,35-,36-,37-,38-,40-,41?/m0/s1
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n/an/a 0.310n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin


J Med Chem 31: 18-30 (1988)


BindingDB Entry DOI: 10.7270/Q2C53MDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/a 0.370n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ABL autophosphorylation


J Med Chem 53: 4701-19 (2010)


Article DOI: 10.1021/jm100395q
BindingDB Entry DOI: 10.7270/Q27P8ZKX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50022846
PNG
(Ac-Ftr-Pro-Phe-His-Sta-Val-Ftr-NH2 | CHEMBL275711)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(C)=O)C(O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O
Show InChI InChI=1S/C59H72N12O11/c1-34(2)22-43(51(75)27-52(76)68-53(35(3)4)58(81)65-44(54(60)77)24-38-29-69(32-72)48-18-11-9-16-41(38)48)64-56(79)46(26-40-28-61-31-62-40)66-55(78)45(23-37-14-7-6-8-15-37)67-57(80)50-20-13-21-71(50)59(82)47(63-36(5)74)25-39-30-70(33-73)49-19-12-10-17-42(39)49/h6-12,14-19,28-35,43-47,50-51,53,75H,13,20-27H2,1-5H3,(H2,60,77)(H,61,62)(H,63,74)(H,64,79)(H,65,81)(H,66,78)(H,67,80)(H,68,76)/t43?,44-,45-,46-,47-,50-,51?,53-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin


J Med Chem 31: 18-30 (1988)


BindingDB Entry DOI: 10.7270/Q2C53MDQ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50025051
PNG
(CHEMBL461768)
Show SMILES CN1CCC(CC1)c1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C29H35N6OP/c1-20-7-6-8-21(2)25(20)15-18-35-19-30-26-28(31-23-9-11-24(12-10-23)37(4,5)36)32-27(33-29(26)35)22-13-16-34(3)17-14-22/h6-12,15,18-19,22H,13-14,16-17H2,1-5H3,(H,31,32,33)/b18-15+
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244666
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(Oc3cccnc3)nc12
Show InChI InChI=1S/C28H27N6O2P/c1-19-7-5-8-20(2)24(19)14-16-34-18-30-25-26(31-21-10-12-23(13-11-21)37(3,4)35)32-28(33-27(25)34)36-22-9-6-15-29-17-22/h5-18H,1-4H3,(H,31,32,33)/b16-14+
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50025051
PNG
(CHEMBL461768)
Show SMILES CN1CCC(CC1)c1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C29H35N6OP/c1-20-7-6-8-21(2)25(20)15-18-35-19-30-26-28(31-23-9-11-24(12-10-23)37(4,5)36)32-27(33-29(26)35)22-13-16-34(3)17-14-22/h6-12,15,18-19,22H,13-14,16-17H2,1-5H3,(H,31,32,33)/b18-15+
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244663
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES CC(C)Oc1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C26H30N5O2P/c1-17(2)33-26-29-24(28-20-10-12-21(13-11-20)34(5,6)32)23-25(30-26)31(16-27-23)15-14-22-18(3)8-7-9-19(22)4/h7-17H,1-6H3,(H,28,29,30)/b15-14+
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244664
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES COCCOc1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C26H30N5O3P/c1-18-7-6-8-19(2)22(18)13-14-31-17-27-23-24(29-26(30-25(23)31)34-16-15-33-3)28-20-9-11-21(12-10-20)35(4,5)32/h6-14,17H,15-16H2,1-5H3,(H,28,29,30)/b14-13+
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50025052
PNG
(CHEMBL517256)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(CCC#N)nc12
Show InChI InChI=1S/C26H27N6OP/c1-18-7-5-8-19(2)22(18)14-16-32-17-28-24-25(30-23(9-6-15-27)31-26(24)32)29-20-10-12-21(13-11-20)34(3,4)33/h5,7-8,10-14,16-17H,6,9H2,1-4H3,(H,29,30,31)/b16-14+
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244569
PNG
(AP24283 | CHEMBL510893 | N-(4-(dimethylphosphoryl)...)
Show SMILES Cc1ccc2[nH]ncc2c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)ncnc12
Show InChI InChI=1S/C23H22N7OP/c1-15-4-9-20-19(12-27-29-20)18(15)10-11-30-14-26-21-22(24-13-25-23(21)30)28-16-5-7-17(8-6-16)32(2,3)31/h4-14H,1-3H3,(H,27,29)(H,24,25,28)/b11-10+
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244569
PNG
(AP24283 | CHEMBL510893 | N-(4-(dimethylphosphoryl)...)
Show SMILES Cc1ccc2[nH]ncc2c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)ncnc12
Show InChI InChI=1S/C23H22N7OP/c1-15-4-9-20-19(12-27-29-20)18(15)10-11-30-14-26-21-22(24-13-25-23(21)30)28-16-5-7-17(8-6-16)32(2,3)31/h4-14H,1-3H3,(H,27,29)(H,24,25,28)/b11-10+
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244623
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(nc12)-n1ccnc1
Show InChI InChI=1S/C26H26N7OP/c1-18-6-5-7-19(2)22(18)12-14-32-17-28-23-24(29-20-8-10-21(11-9-20)35(3,4)34)30-26(31-25(23)32)33-15-13-27-16-33/h5-17H,1-4H3,(H,29,30,31)/b14-12+
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
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