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PubMed code 11591522

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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))
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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PubMed
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: 10.1016/s0960-894x(01)00573-x
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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PubMed
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: 10.1016/s0960-894x(01)00573-x
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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PubMed
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: 10.1016/s0960-894x(01)00573-x
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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PubMed
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: 10.1016/s0960-894x(01)00573-x
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: 10.1016/s0960-894x(01)00573-x
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: 10.1016/s0960-894x(01)00573-x
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: 10.1016/s0960-894x(01)00573-x
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: 10.1016/s0960-894x(01)00573-x
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: 10.1016/s0960-894x(01)00573-x
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: 10.1016/s0960-894x(01)00573-x
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: 10.1016/s0960-894x(01)00573-x
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: 10.1016/s0960-894x(01)00573-x
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: 10.1016/s0960-894x(01)00573-x
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: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
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: 10.1016/s0960-894x(01)00573-x
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: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
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: 10.1016/s0960-894x(01)00573-x
BindingDB Entry DOI: 10.7270/Q26W9896
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%