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PubMed code 16046129

Compile data set for download or QSAR
Found 18 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))		BDBM50171145
PNG
((S)-2-(2-Chloro-phenyl)-8-oxo-5,6,7,8-tetrahydro-1...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1ccccc1Cl
Show InChI InChI=1S/C20H17ClN4O5/c21-10-4-2-1-3-9(10)11-7-12-17(23-11)19(28)25-14(5-6-15(25)22-12)18(27)24-13-8-16(26)30-20(13)29/h1-4,7,13-14,20,28-29H,5-6,8H2,(H,24,27)/t13-,14-,20?/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50171144
PNG
((S)-2-(3-Chloro-phenyl)-8-oxo-5,6,7,8-tetrahydro-1...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H17ClN4O5/c21-10-3-1-2-9(6-10)11-7-12-17(23-11)19(28)25-14(4-5-15(25)22-12)18(27)24-13-8-16(26)30-20(13)29/h1-3,6-7,13-14,20,28-29H,4-5,8H2,(H,24,27)/t13-,14-,20?/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50171146
PNG
((S)-2-(4-Chloro-phenyl)-8-oxo-5,6,7,8-tetrahydro-1...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H17ClN4O5/c21-10-3-1-9(2-4-10)11-7-12-17(23-11)19(28)25-14(5-6-15(25)22-12)18(27)24-13-8-16(26)30-20(13)29/h1-4,7,13-14,20,28-29H,5-6,8H2,(H,24,27)/t13-,14-,20?/m0/s1
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n/an/a 97n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50171147
PNG
((S)-8-Oxo-2-phenyl-5,6,7,8-tetrahydro-1H-1,4,7a-tr...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1ccccc1
Show InChI InChI=1S/C20H18N4O5/c25-16-9-13(20(28)29-16)23-18(26)14-6-7-15-21-12-8-11(10-4-2-1-3-5-10)22-17(12)19(27)24(14)15/h1-5,8,13-14,20,27-28H,6-7,9H2,(H,23,26)/t13-,14-,20?/m0/s1
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n/an/a 264n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171145
PNG
((S)-2-(2-Chloro-phenyl)-8-oxo-5,6,7,8-tetrahydro-1...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1ccccc1Cl
Show InChI InChI=1S/C20H17ClN4O5/c21-10-4-2-1-3-9(10)11-7-12-17(23-11)19(28)25-14(5-6-15(25)22-12)18(27)24-13-8-16(26)30-20(13)29/h1-4,7,13-14,20,28-29H,5-6,8H2,(H,24,27)/t13-,14-,20?/m0/s1
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n/an/a 336n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50171149
PNG
((S)-2-tert-Butyl-8-oxo-5,6,7,8-tetrahydro-1H-1,4,7...)
Show SMILES CC(C)(C)c1cc2nc3CC[C@@H](C(=O)N[C@H]4CC(=O)OC4O)n3c(O)c2n1
Show InChI InChI=1S/C18H22N4O5/c1-18(2,3)11-6-8-14(21-11)16(25)22-10(4-5-12(22)19-8)15(24)20-9-7-13(23)27-17(9)26/h6,9-10,17,25-26H,4-5,7H2,1-3H3,(H,20,24)/t9-,10-,17?/m0/s1
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n/an/a 421n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171144
PNG
((S)-2-(3-Chloro-phenyl)-8-oxo-5,6,7,8-tetrahydro-1...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H17ClN4O5/c21-10-3-1-2-9(6-10)11-7-12-17(23-11)19(28)25-14(4-5-15(25)22-12)18(27)24-13-8-16(26)30-20(13)29/h1-3,6-7,13-14,20,28-29H,4-5,8H2,(H,24,27)/t13-,14-,20?/m0/s1
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n/an/a 1.82E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171145
PNG
((S)-2-(2-Chloro-phenyl)-8-oxo-5,6,7,8-tetrahydro-1...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1ccccc1Cl
Show InChI InChI=1S/C20H17ClN4O5/c21-10-4-2-1-3-9(10)11-7-12-17(23-11)19(28)25-14(5-6-15(25)22-12)18(27)24-13-8-16(26)30-20(13)29/h1-4,7,13-14,20,28-29H,5-6,8H2,(H,24,27)/t13-,14-,20?/m0/s1
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n/an/a 1.84E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171149
PNG
((S)-2-tert-Butyl-8-oxo-5,6,7,8-tetrahydro-1H-1,4,7...)
Show SMILES CC(C)(C)c1cc2nc3CC[C@@H](C(=O)N[C@H]4CC(=O)OC4O)n3c(O)c2n1
Show InChI InChI=1S/C18H22N4O5/c1-18(2,3)11-6-8-14(21-11)16(25)22-10(4-5-12(22)19-8)15(24)20-9-7-13(23)27-17(9)26/h6,9-10,17,25-26H,4-5,7H2,1-3H3,(H,20,24)/t9-,10-,17?/m0/s1
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n/an/a 2.29E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171147
PNG
((S)-8-Oxo-2-phenyl-5,6,7,8-tetrahydro-1H-1,4,7a-tr...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1ccccc1
Show InChI InChI=1S/C20H18N4O5/c25-16-9-13(20(28)29-16)23-18(26)14-6-7-15-21-12-8-11(10-4-2-1-3-5-10)22-17(12)19(27)24(14)15/h1-5,8,13-14,20,27-28H,6-7,9H2,(H,23,26)/t13-,14-,20?/m0/s1
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n/an/a 3.05E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171144
PNG
((S)-2-(3-Chloro-phenyl)-8-oxo-5,6,7,8-tetrahydro-1...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H17ClN4O5/c21-10-3-1-2-9(6-10)11-7-12-17(23-11)19(28)25-14(4-5-15(25)22-12)18(27)24-13-8-16(26)30-20(13)29/h1-3,6-7,13-14,20,28-29H,4-5,8H2,(H,24,27)/t13-,14-,20?/m0/s1
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n/an/a 4.39E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50171148
PNG
((S)-9-Oxo-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazo...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3ccccc3c(=O)n12
Show InChI InChI=1S/C16H15N3O5/c20-13-7-10(16(23)24-13)18-14(21)11-5-6-12-17-9-4-2-1-3-8(9)15(22)19(11)12/h1-4,10-11,16,23H,5-7H2,(H,18,21)/t10-,11-,16?/m0/s1
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n/an/a 4.58E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171146
PNG
((S)-2-(4-Chloro-phenyl)-8-oxo-5,6,7,8-tetrahydro-1...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H17ClN4O5/c21-10-3-1-9(2-4-10)11-7-12-17(23-11)19(28)25-14(5-6-15(25)22-12)18(27)24-13-8-16(26)30-20(13)29/h1-4,7,13-14,20,28-29H,5-6,8H2,(H,24,27)/t13-,14-,20?/m0/s1
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n/an/a 4.81E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171149
PNG
((S)-2-tert-Butyl-8-oxo-5,6,7,8-tetrahydro-1H-1,4,7...)
Show SMILES CC(C)(C)c1cc2nc3CC[C@@H](C(=O)N[C@H]4CC(=O)OC4O)n3c(O)c2n1
Show InChI InChI=1S/C18H22N4O5/c1-18(2,3)11-6-8-14(21-11)16(25)22-10(4-5-12(22)19-8)15(24)20-9-7-13(23)27-17(9)26/h6,9-10,17,25-26H,4-5,7H2,1-3H3,(H,20,24)/t9-,10-,17?/m0/s1
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n/an/a 7.54E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171148
PNG
((S)-9-Oxo-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazo...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3ccccc3c(=O)n12
Show InChI InChI=1S/C16H15N3O5/c20-13-7-10(16(23)24-13)18-14(21)11-5-6-12-17-9-4-2-1-3-8(9)15(22)19(11)12/h1-4,10-11,16,23H,5-7H2,(H,18,21)/t10-,11-,16?/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171147
PNG
((S)-8-Oxo-2-phenyl-5,6,7,8-tetrahydro-1H-1,4,7a-tr...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1ccccc1
Show InChI InChI=1S/C20H18N4O5/c25-16-9-13(20(28)29-16)23-18(26)14-6-7-15-21-12-8-11(10-4-2-1-3-5-10)22-17(12)19(27)24(14)15/h1-5,8,13-14,20,27-28H,6-7,9H2,(H,23,26)/t13-,14-,20?/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171148
PNG
((S)-9-Oxo-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazo...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3ccccc3c(=O)n12
Show InChI InChI=1S/C16H15N3O5/c20-13-7-10(16(23)24-13)18-14(21)11-5-6-12-17-9-4-2-1-3-8(9)15(22)19(11)12/h1-4,10-11,16,23H,5-7H2,(H,18,21)/t10-,11-,16?/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171146
PNG
((S)-2-(4-Chloro-phenyl)-8-oxo-5,6,7,8-tetrahydro-1...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCc2nc3cc(nc3c(O)n12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H17ClN4O5/c21-10-3-1-9(2-4-10)11-7-12-17(23-11)19(28)25-14(5-6-15(25)22-12)18(27)24-13-8-16(26)30-20(13)29/h1-4,7,13-14,20,28-29H,5-6,8H2,(H,24,27)/t13-,14-,20?/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
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UniChem

Similars
Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity towards CASP3 using fluorogenic substrates following an incubation for over 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4322-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.046
BindingDB Entry DOI: 10.7270/Q2GF0T1T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%