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Compile Data Set for Download or QSAR

Found 24 hits of ki data for polymerid = 118   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Caspase-7


(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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6n/an/an/an/an/an/an/an/a



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...


J Med Chem 44: 2015-26 (2001)

More data for this
Ligand-Target Pair
Caspase-7


(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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47n/an/an/an/an/an/an/an/a



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...


J Med Chem 44: 2015-26 (2001)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
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47n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
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47n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)

More data for this
Ligand-Target Pair
Caspase-7


(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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47n/an/an/an/an/an/an/an/a



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...


J Med Chem 44: 2015-26 (2001)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
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47n/an/an/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-7


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(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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90 -9.61n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(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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90 -9.61n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(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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90 -9.61n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(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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120 -9.43n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(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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130 -9.39n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(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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130 -9.39n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(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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170n/an/an/an/an/an/an/an/a



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...


J Med Chem 44: 2015-26 (2001)

More data for this
Ligand-Target Pair
Caspase-7


(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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170n/an/an/an/an/an/an/an/a



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...


J Med Chem 44: 2015-26 (2001)

More data for this
Ligand-Target Pair
Caspase-7


(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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170n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)

More data for this
Ligand-Target Pair
Caspase-7


(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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170n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)

More data for this
Ligand-Target Pair
Caspase-7


(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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190 -9.16n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(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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290n/an/an/an/an/an/an/an/a



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...


J Med Chem 44: 2015-26 (2001)

More data for this
Ligand-Target Pair
Caspase-7


(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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470 -8.63n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(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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940 -8.22n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-7


(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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PubMed
1.20E+3n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by ChEMBL


Assay Description
Inhibition of human caspase 7


J Med Chem 49: 7636-45 (2006)

More data for this
Ligand-Target Pair
Caspase-7


(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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3.00E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 44: 2015-26 (2001)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10215
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-[3-(trifluo...)
Show SMILES FC(F)(F)c1cccc(c1)-c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H12F3NO2S/c19-18(20,21)12-5-3-4-11(8-12)13-10-25-17(22-13)16-9-23-14-6-1-2-7-15(14)24-16/h1-8,10,16H,9H2
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6.20E+3n/an/an/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)

More data for this
Ligand-Target Pair
Caspase-7


(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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1.00E+4n/an/an/an/an/an/an/an/a



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...


J Med Chem 44: 2015-26 (2001)

More data for this
Ligand-Target Pair