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Compile Data Set for Download or QSAR

Found 1082 hits with Last Name = 'shahripour' and Initial = 'a'   
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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057169
PNG
(3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phe...)
Show SMILES CCOc1cc(CC2=C(C(=O)OC2(O)c2ccc(OC)cc2)c2ccc3OCOc3c2)cc(OCC)c1OCC |t:7|
Show InChI InChI=1S/C31H32O9/c1-5-35-26-15-19(16-27(36-6-2)29(26)37-7-3)14-23-28(20-8-13-24-25(17-20)39-18-38-24)30(32)40-31(23,33)21-9-11-22(34-4)12-10-21/h8-13,15-17,33H,5-7,14,18H2,1-4H3
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n/an/a 0.120n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against human cloned endothelin A receptor expressed in LTK-cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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n/an/a 0.300n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Antagonistic activity against human Endothelin A receptor expressed in LtK


J Med Chem 38: 1259-63 (1995)


BindingDB Entry DOI: 10.7270/Q2WH2P1B
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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n/an/a 0.300n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against human cloned endothelin A receptor expressed in LTK-cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034263
PNG
(CHEMBL25438 | PD-156707 | Sodium; (Z)-2-benzo[1,3]...)
Show SMILES COc1ccc(cc1)C(=O)C(\Cc1cc(OC)c(OC)c(OC)c1)=C(/C([O-])=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H26O9/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/p-1/b25-20-
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n/an/a 0.310n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Antagonistic activity against human Endothelin A receptor expressed in LtK


J Med Chem 38: 1259-63 (1995)


BindingDB Entry DOI: 10.7270/Q2WH2P1B
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057164
PNG
(CHEMBL10862 | Sodium; (Z)-2-(7-methoxy-benzo[1,3]d...)
Show SMILES COc1ccc(cc1)C(=O)C(\Cc1ccc(OC)c(OC)c1OC)=C(/C([O-])=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C29H28O10/c1-33-19-9-6-16(7-10-19)25(30)20(12-17-8-11-21(34-2)28(37-5)26(17)36-4)24(29(31)32)18-13-22(35-3)27-23(14-18)38-15-39-27/h6-11,13-14H,12,15H2,1-5H3,(H,31,32)/p-1/b24-20-
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n/an/a 0.340n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057150
PNG
(5-Hydroxy-3-(7-methoxy-benzo[1,3]dioxol-5-yl)-5-(4...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1cc2OCOc2c(OC)c1 |c:14|
Show InChI InChI=1S/C29H28O10/c1-32-19-8-6-18(7-9-19)29(31)20(10-16-11-21(33-2)26(36-5)22(12-16)34-3)25(28(30)39-29)17-13-23(35-4)27-24(14-17)37-15-38-27/h6-9,11-14,31H,10,15H2,1-5H3
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n/an/a 0.5n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against human cloned endothelin A receptor expressed in LTK-cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057202
PNG
(3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-3-m...)
Show SMILES COc1ccc(cc1C)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:15|
Show InChI InChI=1S/C29H28O9/c1-16-10-19(7-9-21(16)32-2)29(31)20(11-17-12-24(33-3)27(35-5)25(13-17)34-4)26(28(30)38-29)18-6-8-22-23(14-18)37-15-36-22/h6-10,12-14,31H,11,15H2,1-5H3
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n/an/a 0.5n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against human cloned endothelin A receptor expressed in LTK-cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391763
PNG
(CHEMBL2146867)
Show SMILES CC1CN(CCc2ccc(cc2)[N+]([O-])=O)CCN1CCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H26N4O4/c1-17-16-22(12-10-18-2-6-20(7-3-18)24(26)27)14-15-23(17)13-11-19-4-8-21(9-5-19)25(28)29/h2-9,17H,10-16H2,1H3
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n/an/a 0.760n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057178
PNG
(CHEMBL10847 | Sodium; (Z)-2-(7-methoxy-benzo[1,3]d...)
Show SMILES COc1cc(cc2OCOc12)C(\C([O-])=O)=C(/Cc1ccc(OC)c(OC)c1OC)C(=O)c1ccc(OC)c(C)c1
Show InChI InChI=1S/C30H30O10/c1-16-11-17(7-9-21(16)34-2)26(31)20(12-18-8-10-22(35-3)29(38-6)27(18)37-5)25(30(32)33)19-13-23(36-4)28-24(14-19)39-15-40-28/h7-11,13-14H,12,15H2,1-6H3,(H,32,33)/p-1/b25-20-
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n/an/a 0.780n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057189
PNG
(5-Hydroxy-3-(7-methoxy-benzo[1,3]dioxol-5-yl)-5-(4...)
Show SMILES COc1cc(cc2OCOc12)C1=C(Cc2cc(OC)c(OC)c(OC)c2)C(O)(OC1=O)c1ccc(OC)c(C)c1 |c:13|
Show InChI InChI=1S/C30H30O10/c1-16-9-19(7-8-21(16)33-2)30(32)20(10-17-11-22(34-3)27(37-6)23(12-17)35-4)26(29(31)40-30)18-13-24(36-5)28-25(14-18)38-15-39-28/h7-9,11-14,32H,10,15H2,1-6H3
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n/an/a 0.900n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against human cloned endothelin A receptor expressed in LTK-cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057166
PNG
(CHEMBL10922 | Sodium; (Z)-2-benzo[1,3]dioxol-5-yl-...)
Show SMILES COc1ccc(cc1C)C(=O)C(\Cc1cc(OC)c(OC)c(OC)c1)=C(/C([O-])=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-16-10-19(7-8-21(16)33-2)27(30)20(11-17-12-24(34-3)28(36-5)25(13-17)35-4)26(29(31)32)18-6-9-22-23(14-18)38-15-37-22/h6-10,12-14H,11,15H2,1-5H3,(H,31,32)/p-1/b26-20-
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n/an/a 0.980n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057153
PNG
(CHEMBL10832 | Sodium; (Z)-2-benzo[1,3]dioxol-5-yl-...)
Show SMILES COc1ccc(cc1)C(=O)C(\Cc1ccc(OC)c(OC)c1OC)=C(/C([O-])=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H26O9/c1-32-19-9-5-16(6-10-19)25(29)20(13-18-8-12-22(33-2)27(35-4)26(18)34-3)24(28(30)31)17-7-11-21-23(14-17)37-15-36-21/h5-12,14H,13,15H2,1-4H3,(H,30,31)/p-1/b24-20-
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n/an/a 1.10n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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n/an/a 1.10n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057154
PNG
(CHEMBL10697 | N-{4-[4-Benzo[1,3]dioxol-5-yl-2-hydr...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1ccc(NC(C)=O)cc1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C27H23NO7/c1-16(29)28-20-8-3-17(4-9-20)13-22-25(18-5-12-23-24(14-18)34-15-33-23)26(30)35-27(22,31)19-6-10-21(32-2)11-7-19/h3-12,14,31H,13,15H2,1-2H3,(H,28,29)
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n/an/a 1.20n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against human cloned endothelin A receptor expressed in LTK-cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057179
PNG
(3-Benzo[1,3]dioxol-5-yl-4-(3,4-dimethoxy-benzyl)-5...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1ccc(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C27H24O8/c1-30-19-8-6-18(7-9-19)27(29)20(12-16-4-10-21(31-2)23(13-16)32-3)25(26(28)35-27)17-5-11-22-24(14-17)34-15-33-22/h4-11,13-14,29H,12,15H2,1-3H3
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n/an/a 1.40n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against human cloned endothelin A receptor expressed in LTK-cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057181
PNG
(3-Benzo[1,3]dioxol-5-yl-4-(3,5-dimethoxy-benzyl)-5...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)cc(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C27H24O8/c1-30-19-7-5-18(6-8-19)27(29)22(12-16-10-20(31-2)14-21(11-16)32-3)25(26(28)35-27)17-4-9-23-24(13-17)34-15-33-23/h4-11,13-14,29H,12,15H2,1-3H3
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n/an/a 1.70n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against human cloned endothelin A receptor expressed in LTK-cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057167
PNG
(3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phe...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)cc1OC)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-17-13-23(33-3)24(34-4)14-22(17)32-2)26(27(29)37-28)16-5-10-21-25(12-16)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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n/an/a 1.80n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against human cloned endothelin A receptor expressed in LTK-cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034259
PNG
(3-Benzo[1,3]dioxol-5-yl-5-hydroxy-4-(4-methoxy-ben...)
Show SMILES COc1ccc(CC2=C(C(=O)OC2(O)c2ccc(OC)cc2)c2ccc3OCOc3c2)cc1 |t:7|
Show InChI InChI=1S/C26H22O7/c1-29-19-8-3-16(4-9-19)13-21-24(17-5-12-22-23(14-17)32-15-31-22)25(27)33-26(21,28)18-6-10-20(30-2)11-7-18/h3-12,14,28H,13,15H2,1-2H3
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n/an/a 1.80n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against human cloned endothelin A receptor expressed in LTK-cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034259
PNG
(3-Benzo[1,3]dioxol-5-yl-5-hydroxy-4-(4-methoxy-ben...)
Show SMILES COc1ccc(CC2=C(C(=O)OC2(O)c2ccc(OC)cc2)c2ccc3OCOc3c2)cc1 |t:7|
Show InChI InChI=1S/C26H22O7/c1-29-19-8-3-16(4-9-19)13-21-24(17-5-12-22-23(14-17)32-15-31-22)25(27)33-26(21,28)18-6-10-20(30-2)11-7-18/h3-12,14,28H,13,15H2,1-2H3
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n/an/a 1.80n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Antagonistic activity against human Endothelin A receptor expressed in LtK


J Med Chem 38: 1259-63 (1995)


BindingDB Entry DOI: 10.7270/Q2WH2P1B
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50057194
PNG
(3-Benzo[1,3]dioxol-5-yl-4-(2,5-dimethoxy-benzyl)-5...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)ccc1OC)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C27H24O8/c1-30-19-7-5-18(6-8-19)27(29)21(13-17-12-20(31-2)9-11-22(17)32-3)25(26(28)35-27)16-4-10-23-24(14-16)34-15-33-23/h4-12,14,29H,13,15H2,1-3H3
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n/an/a 2.10n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against human cloned endothelin A receptor expressed in LTK-cells


J Med Chem 40: 1063-74 (1997)


Article DOI: 10.1021/jm9606507
BindingDB Entry DOI: 10.7270/Q27P8XG5
More data for this
Ligand-Target Pair
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