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Compile Data Set for Download or QSAR

Found 285 hits Enz. Inhib. hit(s) with Target = 'Caspase-6' AND taxid = 9606   
Target
(Institution)
LigandTarget
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-6


(Homo sapiens (human))
BDBM222
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl
Show InChI InChI=1S/C26H24ClN3O9S2/c27-20-4-2-1-3-16(20)13-40-14-23(32)21(10-24(33)34)30-25(35)15-5-6-17(28-11-15)12-29-41(38,39)18-7-8-22(31)19(9-18)26(36)37/h1-9,11,21,29,31H,10,12-14H2,(H,30,35)(H,33,34)(H,36,37)/t21-/m0/s1
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120 -39.5n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM223
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl
Show InChI InChI=1S/C25H23ClN4O9S2/c26-18-4-2-1-3-14(18)12-40-13-21(32)19(8-23(33)34)30-24(35)15-9-27-22(28-10-15)11-29-41(38,39)16-5-6-20(31)17(7-16)25(36)37/h1-7,9-10,19,29,31H,8,11-13H2,(H,30,35)(H,33,34)(H,36,37)/t19-/m0/s1
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190 -38.4n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM225
PNG
((S)-5-5-(1-Carboxymethyl-2-oxo-ethylcarbamoyl)-thi...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C=O
Show InChI InChI=1S/C17H16N2O9S2/c20-8-9(5-15(22)23)19-16(24)14-4-1-10(29-14)7-18-30(27,28)11-2-3-13(21)12(6-11)17(25)26/h1-4,6,8-9,18,21H,5,7H2,(H,19,24)(H,22,23)(H,25,26)/t9-/m0/s1
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540 -35.8n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM220
PNG
(5-{[(4-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1)C=O
Show InChI InChI=1S/C19H18N2O9S/c22-10-13(7-17(24)25)21-18(26)12-3-1-11(2-4-12)9-20-31(29,30)14-5-6-16(23)15(8-14)19(27)28/h1-6,8,10,13,20,23H,7,9H2,(H,21,26)(H,24,25)(H,27,28)/t13-/m0/s1
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1.00E+3 -34.2n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10298
PNG
(1-benzyl-5-nitro-2,3-dihydro-1H-indole-2,3-dione |...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)N(=O)=O
Show InChI InChI=1S/C15H10N2O4/c18-14-12-8-11(17(20)21)6-7-13(12)16(15(14)19)9-10-4-2-1-3-5-10/h1-8H,9H2
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1.00E+3 -34.8n/an/an/an/an/a7.430



GlaxoSmithKline



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


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM221
PNG
(5-{[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C=O
Show InChI InChI=1S/C18H17N3O9S/c22-9-12(5-16(24)25)21-17(26)10-1-2-11(19-7-10)8-20-31(29,30)13-3-4-15(23)14(6-13)18(27)28/h1-4,6-7,9,12,20,23H,5,8H2,(H,21,26)(H,24,25)(H,27,28)/t12-/m0/s1
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1.40E+3 -33.4n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10297
PNG
(1-methyl-5-nitro-2,3-dihydro-1H-indole-2,3-dione |...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)N(=O)=O
Show InChI InChI=1S/C9H6N2O4/c1-10-7-3-2-5(11(14)15)4-6(7)8(12)9(10)13/h2-4H,1H3
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1.70E+3 -33.5n/an/an/an/an/a7.430



GlaxoSmithKline



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


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM224
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl
Show InChI InChI=1S/C24H22ClN3O9S3/c25-16-4-2-1-3-13(16)11-38-12-19(30)17(8-22(31)32)28-23(33)20-9-26-21(39-20)10-27-40(36,37)14-5-6-18(29)15(7-14)24(34)35/h1-7,9,17,27,29H,8,10-12H2,(H,28,33)(H,31,32)(H,34,35)/t17-/m0/s1
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2.30E+3 -32.2n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM227
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES Cc1cc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)sc1C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1Cl
Show InChI InChI=1S/C26H25ClN2O9S3/c1-14-8-16(11-28-41(37,38)17-6-7-21(30)18(9-17)26(35)36)40-24(14)25(34)29-20(10-23(32)33)22(31)13-39-12-15-4-2-3-5-19(15)27/h2-9,20,28,30H,10-13H2,1H3,(H,29,34)(H,32,33)(H,35,36)/t20-/m0/s1
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2.40E+3 -32.1n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10323
PNG
((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/m0/s1
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>5.00E+3>-30.8n/an/an/an/an/a7.430



GlaxoSmithKline



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


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10315
PNG
((S)-5-{1-[2-(Anilinomethyl)pyrrolidinyl]sulfonyl}i...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1CNc1ccccc1
Show InChI InChI=1S/C19H19N3O4S/c23-18-16-11-15(8-9-17(16)21-19(18)24)27(25,26)22-10-4-7-14(22)12-20-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,20H,4,7,10,12H2,(H,21,23,24)/t14-/m0/s1
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7.50E+3 -29.7n/an/an/an/an/a7.430



GlaxoSmithKline



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


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM226
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl
Show InChI InChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-14(18)12-38-13-21(30)19(10-23(31)32)28-24(33)22-8-5-15(39-22)11-27-40(36,37)16-6-7-20(29)17(9-16)25(34)35/h1-9,19,27,29H,10-13H2,(H,28,33)(H,31,32)(H,34,35)/t19-/m0/s1
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9.70E+3 -28.6n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM219
PNG
(5-({[(5-{[(2S)-1-carboxy-4-{[(2-chlorophenyl)methy...)
Show SMILES CN(Cc1ccc(s1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1Cl)Cc1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C27H27ClN2O7S2/c1-30(12-16-6-8-22(31)19(10-16)27(36)37)13-18-7-9-24(39-18)26(35)29-21(11-25(33)34)23(32)15-38-14-17-4-2-3-5-20(17)28/h2-10,21,31H,11-15H2,1H3,(H,29,35)(H,33,34)(H,36,37)/t21-/m0/s1
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2.20E+4 -26.6n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...


J Med Chem 45: 5005-22 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10305
PNG
((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1
Show InChI InChI=1S/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/m0/s1
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>2.50E+4>-26.7n/an/an/an/an/a7.430



GlaxoSmithKline



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


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10318
PNG
((S)-5-{1-[2-(Phenoxymethyl)pyrrolidinyl]sulfonyl}i...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C19H18N2O5S/c22-18-16-11-15(8-9-17(16)20-19(18)23)27(24,25)21-10-4-5-13(21)12-26-14-6-2-1-3-7-14/h1-3,6-9,11,13H,4-5,10,12H2,(H,20,22,23)/t13-/m0/s1
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2.90E+4 -26.3n/an/an/an/an/a7.430



GlaxoSmithKline



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


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10309
PNG
(5-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole-2...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C12H12N2O4S/c15-11-9-7-8(3-4-10(9)13-12(11)16)19(17,18)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,13,15,16)
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>5.00E+4>-25.0n/an/an/an/an/a7.430



GlaxoSmithKline



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


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10316
PNG
((R)-5-{1-[2-(Anilinomethyl)pyrrolidinyl]sulfonyl}i...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@@H]1CNc1ccccc1
Show InChI InChI=1S/C19H19N3O4S/c23-18-16-11-15(8-9-17(16)21-19(18)24)27(25,26)22-10-4-7-14(22)12-20-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,20H,4,7,10,12H2,(H,21,23,24)/t14-/m1/s1
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5.70E+4 -24.6n/an/an/an/an/a7.430



GlaxoSmithKline



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


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50200932
PNG
((3S)-3-[(2S)-6-(6-{5-[(3aS,6aR)-2-oxo-hexahydro-1H...)
Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C49H67N7O14S/c1-30-14-13-15-31(2)43(30)47(66)69-28-37(57)35(26-42(62)63)53-45(64)33(52-46(65)34(22-23-41(60)61)55-49(68)70-27-32-16-5-3-6-17-32)18-10-12-25-51-39(58)20-7-4-11-24-50-40(59)21-9-8-19-38-44-36(29-71-38)54-48(67)56-44/h3,5-6,13-17,33-36,38,44H,4,7-12,18-29H2,1-2H3,(H,50,59)(H,51,58)(H,52,65)(H,53,64)(H,55,68)(H,60,61)(H,62,63)(H2,54,56,67)/t33-,34-,35-,36-,38?,44-/m0/s1
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5.50E+5n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 6


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50160974
PNG
(CHEMBL366927 | [3-(2-{5-tert-Butyl-3-[(4-methyl-fu...)
Show SMILES CCCCCC[NH+](C)CC(=O)C(CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)/p+1
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n/an/a 1.70n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against caspase-6 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50160957
PNG
(CHEMBL179503 | [3-(2-{5-tert-Butyl-3-[(4-methyl-fu...)
Show SMILES CCCCC[NH+](C)CC(=O)C(CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C27H43N7O6/c1-8-10-11-12-33(7)15-21(35)18(13-23(36)37)29-25(38)20(9-2)34-16-22(27(4,5)6)30-24(26(34)39)28-14-19-17(3)31-40-32-19/h16,18,20H,8-15H2,1-7H3,(H,28,30)(H,29,38)(H,36,37)/p+1
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n/an/a 3.40n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against casp-6 in neuronal precursor (NT2) cells


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50119267
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20-,25?/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-6


Bioorg Med Chem Lett 12: 2973-5 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50340548
PNG
((4S,7S,10S,13S)-10-sec-butyl-7-(2-carboxyethyl)-13...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12-,14-,15-,18-,19-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of caspase 6 by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10356
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12?,14-,15-,18-,19-/m0/s1
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n/an/a 8n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50119245
PNG
(4-(2-Acetylamino-2-carboxy-acetylamino)-4-[1-(2-hy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C19H28N4O11/c1-7(2)13(16(29)22-10-6-12(27)34-19(10)33)23-15(28)9(4-5-11(25)26)21-17(30)14(18(31)32)20-8(3)24/h7,9-10,13-14,19,33H,4-6H2,1-3H3,(H,20,24)(H,21,30)(H,22,29)(H,23,28)(H,25,26)(H,31,32)/t9-,10-,13-,14+,19?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-6 compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2969-71 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50072047
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-((...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C20H30N4O11/c1-8(2)16(19(33)23-12-7-15(30)35-20(12)34)24-17(31)10(4-5-13(26)27)22-18(32)11(6-14(28)29)21-9(3)25/h8,10-12,16,20,34H,4-7H2,1-3H3,(H,21,25)(H,22,32)(H,23,33)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,16-,20?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-6 enzyme compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2973-5 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50119264
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20+,25?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-6


Bioorg Med Chem Lett 12: 2973-5 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50140543
PNG
(3-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylam...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(O)=O)C(=O)CF
Show InChI InChI=1S/C18H23FN2O6/c1-11(2)16(17(25)20-13(8-15(23)24)14(22)9-19)21-18(26)27-10-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t13?,16-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Maxim Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against the Caspase-6 enzyme


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50119262
PNG
(4-Methyl-2-[2-(naphthalen-1-ylamino)-acetylamino]-...)
Show SMILES CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H27N3O5/c1-13(2)10-17(21(28)25-18-11-20(27)30-22(18)29)24-19(26)12-23-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,17-18,22-23,29H,10-12H2,1-2H3,(H,24,26)(H,25,28)/t17?,18-,22?/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-6


Bioorg Med Chem Lett 12: 2973-5 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50145622
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-ylamino)-ac...)
Show SMILES CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H27N3O5/c1-14(2)10-19(22(30)24-16(13-26)11-21(28)29)25-20(27)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13-14,16,19,23H,10-12H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)/t16-,19-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-6


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50161452
PNG
(5-Fluoro-3-((S)-3-methyl-2-phenylcarbamoyloxy-buty...)
Show SMILES CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(O)=O)C(=O)CF
Show InChI InChI=1S/C17H21FN2O6/c1-10(2)15(26-17(25)19-11-6-4-3-5-7-11)16(24)20-12(8-14(22)23)13(21)9-18/h3-7,10,12,15H,8-9H2,1-2H3,(H,19,25)(H,20,24)(H,22,23)/t12?,15-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Maxim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against Caspase-6


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10356
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12?,14-,15-,18-,19-/m0/s1
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n/an/a 60.5n/an/an/an/a7.437



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50223100
PNG
(2-(2-((S)-2-(benzyloxycarbonyl)-3-methylbutanamido...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(C(O)=O)C(=O)CF
Show InChI InChI=1S/C24H26FN3O7/c1-14(2)19(28-24(34)35-13-15-8-4-3-5-9-15)22(31)26-17-11-7-6-10-16(17)21(30)27-20(23(32)33)18(29)12-25/h3-11,14,19-20H,12-13H2,1-2H3,(H,26,31)(H,27,30)(H,28,34)(H,32,33)/t19-,20?/m0/s1
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n/an/a 61n/an/an/an/an/an/a



EpiCept Corporation

Curated by ChEMBL


Assay Description
Inhibition of human caspase 6


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10284
PNG
(4-Oxo-4-piperidin-1-yl-N-(1,3,4-trioxo-1,2,3,4-tet...)
Show SMILES O=C(CCC(=O)N1CCCCC1)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C18H19N3O5/c22-14(6-7-15(23)21-8-2-1-3-9-21)19-11-4-5-12-13(10-11)16(24)18(26)20-17(12)25/h4-5,10H,1-3,6-9H2,(H,19,22)(H,20,25,26)
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n/an/a 124n/an/an/an/a7.535



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10287
PNG
(Isoquinoline-1,3,4-trione 13f | N-(2-Methoxy-pheny...)
Show SMILES COc1ccccc1NC(=O)CCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C20H17N3O6/c1-29-15-5-3-2-4-14(15)22-17(25)9-8-16(24)21-11-6-7-12-13(10-11)18(26)20(28)23-19(12)27/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,25)(H,23,27,28)
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n/an/a 137n/an/an/an/a7.535



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29578
PNG
(isatin Michael acceptor (IMA) analogue, 13a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=C(C#N)C#N)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C22H18N4O3S2/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2
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n/an/a 151n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29582
PNG
(isatin Michael acceptor (IMA) analogue, 18a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=C(C#N)C#N)S(=O)(=O)N1CCC1
Show InChI InChI=1S/C21H16N4O3S/c22-12-16(13-23)20-18-11-17(29(27,28)24-9-4-10-24)7-8-19(18)25(21(20)26)14-15-5-2-1-3-6-15/h1-3,5-8,11H,4,9-10,14H2
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n/an/a 156n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29579
PNG
(isatin Michael acceptor (IMA) analogue, 13b)
Show SMILES COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1
Show InChI InChI=1S/C23H20N4O4S2/c1-31-18-4-2-16(3-5-18)15-27-21-7-6-19(33(29,30)26-8-10-32-11-9-26)12-20(21)22(23(27)28)17(13-24)14-25/h2-7,12H,8-11,15H2,1H3
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n/an/a 188n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29583
PNG
(isatin Michael acceptor (IMA) analogue, 18b)
Show SMILES COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCC2)cc1
Show InChI InChI=1S/C22H18N4O4S/c1-30-17-5-3-15(4-6-17)14-26-20-8-7-18(31(28,29)25-9-2-10-25)11-19(20)21(22(26)27)16(12-23)13-24/h3-8,11H,2,9-10,14H2,1H3
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n/an/a 197n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10280
PNG
(3-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-y...)
Show SMILES OC(=O)CCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C13H10N2O6/c16-9(3-4-10(17)18)14-6-1-2-7-8(5-6)11(19)13(21)15-12(7)20/h1-2,5H,3-4H2,(H,14,16)(H,17,18)(H,15,20,21)
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n/an/a 201n/an/an/an/a7.535



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10264
PNG
(2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydro...)
Show SMILES CC(=O)OC(C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c1ccccc1
Show InChI InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)
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n/an/a 216n/an/an/an/a7.535



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29580
PNG
(isatin Michael acceptor (IMA) analogue, 13c)
Show SMILES Clc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1Cl
Show InChI InChI=1S/C22H16Cl2N4O3S2/c23-18-3-1-14(9-19(18)24)13-28-20-4-2-16(33(30,31)27-5-7-32-8-6-27)10-17(20)21(22(28)29)15(11-25)12-26/h1-4,9-10H,5-8,13H2
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n/an/a 230n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29585
PNG
(isatin Michael acceptor (IMA) analogue, 19a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=C(C#N)C#N)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C22H18N4O3S/c23-13-17(14-24)21-19-12-18(30(28,29)25-10-4-5-11-25)8-9-20(19)26(22(21)27)15-16-6-2-1-3-7-16/h1-3,6-9,12H,4-5,10-11,15H2
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n/an/a 241n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29584
PNG
(isatin Michael acceptor (IMA) analogue, 18c)
Show SMILES Clc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCC2)cc1Cl
Show InChI InChI=1S/C21H14Cl2N4O3S/c22-17-4-2-13(8-18(17)23)12-27-19-5-3-15(31(29,30)26-6-1-7-26)9-16(19)20(21(27)28)14(10-24)11-25/h2-5,8-9H,1,6-7,12H2
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n/an/a 280n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10278
PNG
(3-Chloro-N-(1,2,3,4-tetrahydro-1,3,4-trioxoisoquin...)
Show SMILES ClCCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C12H9ClN2O4/c13-4-3-9(16)14-6-1-2-7-8(5-6)10(17)12(19)15-11(7)18/h1-2,5H,3-4H2,(H,14,16)(H,15,18,19)
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n/an/a 283n/an/an/an/a7.535



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50119238
PNG
(4-Methyl-2-[3-(naphthalen-1-yloxy)-propionylamino]...)
Show SMILES CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H28N2O6/c1-14(2)12-17(22(28)25-18-13-21(27)31-23(18)29)24-20(26)10-11-30-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,23,29H,10-13H2,1-2H3,(H,24,26)(H,25,28)/t17-,18-,23?/m0/s1
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n/an/a 305n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration required against caspase-6


Bioorg Med Chem Lett 12: 2969-71 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50119259
PNG
(4-Methyl-2-[2-(3-phenoxy-phenylamino)-acetylamino]...)
Show SMILES CC(C)CC(NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C24H29N3O6/c1-15(2)11-19(23(30)27-20-13-22(29)33-24(20)31)26-21(28)14-25-16-7-6-10-18(12-16)32-17-8-4-3-5-9-17/h3-10,12,15,19-20,24-25,31H,11,13-14H2,1-2H3,(H,26,28)(H,27,30)/t19?,20-,24?/m0/s1
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n/an/a 308n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-6


Bioorg Med Chem Lett 12: 2973-5 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50119261
PNG
(4-Methyl-2-[2-(naphthalen-1-ylamino)-propionylamin...)
Show SMILES CC(C)CC(NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H29N3O5/c1-13(2)11-18(22(29)26-19-12-20(27)31-23(19)30)25-21(28)14(3)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,13-14,18-19,23-24,30H,11-12H2,1-3H3,(H,25,28)(H,26,29)/t14?,18?,19-,23?/m0/s1
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n/an/a 310n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-6


Bioorg Med Chem Lett 12: 2973-5 (2002)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29572
PNG
(isatin Michael acceptor (IMA) analogue, 11a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=C(C#N)C#N)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C23H20N4O3S/c24-14-18(15-25)22-20-13-19(31(29,30)26-11-5-2-6-12-26)9-10-21(20)27(23(22)28)16-17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,16H2
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n/an/a 325n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29586
PNG
(isatin Michael acceptor (IMA) analogue, 19b)
Show SMILES COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCCC2)cc1
Show InChI InChI=1S/C23H20N4O4S/c1-31-18-6-4-16(5-7-18)15-27-21-9-8-19(32(29,30)26-10-2-3-11-26)12-20(21)22(23(27)28)17(13-24)14-25/h4-9,12H,2-3,10-11,15H2,1H3
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n/an/a 358n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM50216423
PNG
(2-[2-oxo-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl...)
Show SMILES O=C1Nc2ccc(cc2C1=C(C#N)C#N)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C22H18N4O4S/c23-12-15(13-24)21-19-11-18(8-9-20(19)25-22(21)27)31(28,29)26-10-4-5-16(26)14-30-17-6-2-1-3-7-17/h1-3,6-9,11,16H,4-5,10,14H2,(H,25,27)/t16-/m0/s1
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n/an/a 407n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6


Citation and Details
More data for this
Ligand-Target Pair
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