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Compile Data Set for Download or QSAR

Found 188 hits of Enz. Inhib. data with enzyme = 'Caspase-3' and Substrate = 'Caspase Fluorogenic Substrate'   
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-3


(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=1/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-/s2
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PubMed
1.20n/a 2.5n/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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/s2
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4.40n/a 3.90n/an/an/an/an/an/a



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(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=1/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-/s2
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15n/a 44n/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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(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=1/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-/s2
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19n/a 31n/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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(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=1/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-/s2
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60 -10.0 120n/an/an/an/a7.530



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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(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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130 -9.54 250n/an/an/an/a7.530



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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(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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500 -8.73 1.00E+3n/an/an/an/a7.530



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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(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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1.40E+3 -8.11 2.80E+3n/an/an/an/a7.530



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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(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=1/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-/s2
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1.20E+4n/a 5.50E+3n/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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10652
PNG
((3S)-3-[(2S)-2-[(4S)-4-[(3S)-3-acetamido-3-formami...)
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](CC(O)=O)C(=O)CCCc1ccccc1
Show InChI InChI=1/C29H40N4O11/c1-16(2)26(29(44)32-20(14-24(38)39)22(35)11-7-10-18-8-5-4-6-9-18)33-27(42)19(12-13-23(36)37)31-28(43)21(15-25(40)41)30-17(3)34/h4-6,8-9,16,19-21,26H,7,10-15H2,1-3H3,(H,30,34)(H,31,43)(H,32,44)(H,33,42)(H,36,37)(H,38,39)(H,40,41)/t19-,20-,21-,26-/s2
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n/an/a 0.771n/an/an/an/a7.037



Merck Research Laboratories



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...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10675
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(3S)-3-formamido-3-(phenyl...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1
Show InChI InChI=1/C32H40N4O9/c1-19(2)28(32(45)34-23(17-26(38)39)25(37)16-10-13-21-11-6-4-7-12-21)36-29(42)20(3)33-31(44)24(18-27(40)41)35-30(43)22-14-8-5-9-15-22/h4-9,11-12,14-15,19-20,23-24,28H,10,13,16-18H2,1-3H3,(H,33,44)(H,34,45)(H,35,43)(H,36,42)(H,38,39)(H,40,41)/t20-,23-,24-,28-/s2
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n/an/a 1.80n/an/an/an/a7.037



Merck Frosst Canada & Co.



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 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10654
PNG
((3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1/C31H34N4O9S/c1-17(36)32-23(14-27(40)41)29(42)33-21-11-10-19-8-5-9-20-12-24(35(28(19)20)31(21)44)30(43)34-22(13-26(38)39)25(37)16-45-15-18-6-3-2-4-7-18/h2-9,21-24H,10-16H2,1H3,(H,32,36)(H,33,42)(H,34,43)(H,38,39)(H,40,41)/t21-,22-,23-,24-/s2
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n/an/a 3n/an/an/an/a7.037



Merck Research Laboratories



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...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM10324
PNG
((S)-1-[(tert-Butoxycarbonyl)methyl]-5-{1-[2-(pheno...)
Show SMILES CC(C)(C)OC(=O)CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C25H28N2O7S/c1-25(2,3)34-22(28)15-26-21-12-11-19(14-20(21)23(29)24(26)30)35(31,32)27-13-7-8-17(27)16-33-18-9-5-4-6-10-18/h4-6,9-12,14,17H,7-8,13,15-16H2,1-3H3/t17-/s2
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n/an/a 3.10n/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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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](CC(O)=O)C=O
Show InChI InChI=1/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/s2
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n/an/a 3.10n/an/an/an/a7.522



Chemical Diversity Research Institute



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 ...


J Med Chem 48: 3680-3 (2005)


Article DOI: 10.1021/jm048987t
BindingDB Entry DOI: 10.7270/Q2QC01QR
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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](CC(O)=O)C=O
Show InChI InChI=1/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/s2
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n/an/a 3.80n/an/an/an/a7.437



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10403
PNG
(7-methyl-12-(morpholine-4-sulfonyl)-4-(1,3,5-trime...)
Show SMILES Cc1nn(C)c(C)c1N1C(=O)c2c(C1=O)c1cc(ccc1nc2C)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C22H23N5O5S/c1-12-18-19(22(29)27(21(18)28)20-13(2)24-25(4)14(20)3)16-11-15(5-6-17(16)23-12)33(30,31)26-7-9-32-10-8-26/h5-6,11H,7-10H2,1-4H3
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n/an/a 4n/an/an/an/an/an/a



Chemical Diversity Research Institute



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 ...


Bioorg Med Chem Lett 15: 1841-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.027
BindingDB Entry DOI: 10.7270/Q2KK991B
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10326
PNG
((S)-1-(4-Pyridinylmethyl)-5-{1-[2-(phenoxymethyl)p...)
Show SMILES O=C1N(Cc2ccncc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C25H23N3O5S/c29-24-22-15-21(8-9-23(22)27(25(24)30)16-18-10-12-26-13-11-18)34(31,32)28-14-4-5-19(28)17-33-20-6-2-1-3-7-20/h1-3,6-13,15,19H,4-5,14,16-17H2/t19-/s2
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n/an/a 4.20n/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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10352
PNG
(1-(4-Methylthiobenzyl)-5-(2-(pyridin-3-yl-oxymethy...)
Show SMILES CSc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1/C26H25N3O5S2/c1-35-21-8-6-18(7-9-21)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-34-20-5-2-12-27-15-20/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/s2
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n/an/a 4.40n/an/an/an/an/an/a



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10321
PNG
((S)-1-Allyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]su...)
Show SMILES C=CCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C22H22N2O5S/c1-2-12-23-20-11-10-18(14-19(20)21(25)22(23)26)30(27,28)24-13-6-7-16(24)15-29-17-8-4-3-5-9-17/h2-5,8-11,14,16H,1,6-7,12-13,15H2/t16-/s2
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n/an/a 4.60n/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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10674
PNG
((3S)-5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}...)
Show SMILES COc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl)S(C)(=O)=O
Show InChI InChI=1/C27H32ClFN2O8S2/c1-15(2)26(31-24(33)11-16-10-17(41(4,37)38)8-9-23(16)39-3)27(36)30-21(12-25(34)35)22(32)14-40-13-18-19(28)6-5-7-20(18)29/h5-10,15,21,26H,11-14H2,1-4H3,(H,30,36)(H,31,33)(H,34,35)/t21-,26-/s2
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n/an/a 5n/an/an/an/a7.037



Merck Frosst Canada & Co.



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 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10671
PNG
((3S)-3-[(2S)-2-{1-[5-(carboxymethoxy)-2-ethoxyphen...)
Show SMILES CCOc1ccc(OCC(O)=O)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl
Show InChI InChI=1/C29H34ClFN2O9S/c1-4-41-24-9-8-18(42-13-27(38)39)10-17(24)11-25(35)33-28(16(2)3)29(40)32-22(12-26(36)37)23(34)15-43-14-19-20(30)6-5-7-21(19)31/h5-10,16,22,28H,4,11-15H2,1-3H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)/t22-,28-/s2
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n/an/a 5n/an/an/an/a7.037



Merck Frosst Canada & Co.



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 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10551
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[2-(5-bromo-2-me...)
Show SMILES COc1ccc(Br)cc1C(O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1/C26H31BrN2O7S/c1-15(2)23(29-26(35)24(33)18-11-17(27)9-10-21(18)36-3)25(34)28-19(12-22(31)32)20(30)14-37-13-16-7-5-4-6-8-16/h4-11,15,19,23-24,33H,12-14H2,1-3H3,(H,28,34)(H,29,35)(H,31,32)/t19-,23-,24?/s2
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n/an/a 5n/an/an/an/an/an/a



Merck Frosst Canada & Co.



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 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10350
PNG
(1-Benzyl-5-(2-(pyridin-3-yl-oxymethyl)-pyrrolidine...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1
Show InChI InChI=1/C25H23N3O5S/c29-24-22-14-21(10-11-23(22)27(25(24)30)16-18-6-2-1-3-7-18)34(31,32)28-13-5-8-19(28)17-33-20-9-4-12-26-15-20/h1-4,6-7,9-12,14-15,19H,5,8,13,16-17H2/t19-/s2
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n/an/a 5.20n/an/an/an/an/an/a



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10322
PNG
((S)-1-(Cyclohexylmethyl)-5-{1-[2-(phenoxymethyl)py...)
Show SMILES O=C1N(CC2CCCCC2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C26H30N2O5S/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/h2,5-6,11-14,16,19-20H,1,3-4,7-10,15,17-18H2/t20-/s2
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n/an/a 5.20n/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)


Article DOI: 10.1021/jm0100537
BindingDB Entry DOI: 10.7270/Q2ZW1J42
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10347
PNG
((S)-1-(6-Fluoropyridin-2-yl-methyl)-5-(2-phenoxyme...)
Show SMILES Fc1cccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)n1
Show InChI InChI=1/C24H20FN3O5S/c25-22-8-4-5-16(26-22)14-27-21-10-9-19(13-20(21)23(29)24(27)30)34(31,32)28-12-11-17(28)15-33-18-6-2-1-3-7-18/h1-10,13,17H,11-12,14-15H2/t17-/s2
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n/an/a 5.80n/an/an/an/an/an/a



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10653
PNG
((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...)
Show SMILES CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl
Show InChI InChI=1/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/s2
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n/an/a 7.95n/an/an/an/a7.037



Merck Research Laboratories



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...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM10653
PNG
((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...)
Show SMILES CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl
Show InChI InChI=1/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/s2
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n/an/a 8n/an/an/an/a7.037



Merck Frosst Canada & Co.



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 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM10353
PNG
(1-(4-Fluorobenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-p...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1/C25H22FN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/s2
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n/an/a 8.40n/an/an/an/an/an/a



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10341
PNG
((S)-1-(4-Methoxybenzyl)-5-(2-phenoxymethyl-azetidi...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C26H24N2O6S/c1-33-20-9-7-18(8-10-20)16-27-24-12-11-22(15-23(24)25(29)26(27)30)35(31,32)28-14-13-19(28)17-34-21-5-3-2-4-6-21/h2-12,15,19H,13-14,16-17H2,1H3/t19-/s2
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n/an/a 8.40n/an/an/an/an/an/a



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10343
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-phenoxymethyl-azetidin...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C25H21FN2O5S/c26-18-8-6-17(7-9-18)15-27-23-11-10-21(14-22(23)24(29)25(27)30)34(31,32)28-13-12-19(28)16-33-20-4-2-1-3-5-20/h1-11,14,19H,12-13,15-16H2/t19-/s2
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n/an/a 8.80n/an/an/an/an/an/a



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10554
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-{1-[2-methoxy-5-...)
Show SMILES COc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)-c1nc(C)no1
Show InChI InChI=1/C29H34N4O7S/c1-17(2)27(28(38)31-22(14-26(36)37)23(34)16-41-15-19-8-6-5-7-9-19)32-25(35)13-21-12-20(10-11-24(21)39-4)29-30-18(3)33-40-29/h5-12,17,22,27H,13-16H2,1-4H3,(H,31,38)(H,32,35)(H,36,37)/t22-,27-/s2
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n/an/a 9n/an/an/an/an/an/a



Merck Frosst Canada & Co.



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 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10337
PNG
((S)-1-(6-Fluoro-pyridin-2-yl-methyl)-5-(2-phenoxym...)
Show SMILES Fc1cccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)n1
Show InChI InChI=1/C25H22FN3O5S/c26-23-10-4-6-17(27-23)15-28-22-12-11-20(14-21(22)24(30)25(28)31)35(32,33)29-13-5-7-18(29)16-34-19-8-2-1-3-9-19/h1-4,6,8-12,14,18H,5,7,13,15-16H2/t18-/s2
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n/an/a 9.10n/an/an/an/a7.437



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10656
PNG
((3S)-3-[2-(5-tert-butyl-3-{[(4-methyl-1,2,5-oxadia...)
Show SMILES CCCCCCN(C)CC(=O)[C@H](CC([O-])=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1/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/t19-,21?/s2
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n/an/a 9.17n/an/an/an/a7.037



Merck Research Laboratories



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...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM10344
PNG
((S)-1-(2-Fluorobenzyl)-5-(2-phenoxymethyl-azetidin...)
Show SMILES Fc1ccccc1CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CC[C@H]1COc1ccccc1
Show InChI InChI=1/C25H21FN2O5S/c26-22-9-5-4-6-17(22)15-27-23-11-10-20(14-21(23)24(29)25(27)30)34(31,32)28-13-12-18(28)16-33-19-7-2-1-3-8-19/h1-11,14,18H,12-13,15-16H2/t18-/s2
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n/an/a 9.40n/an/an/an/an/an/a



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10340
PNG
((S)-1-Benzyl-5-(2-phenoxymethyl-azetidine-1-sulfon...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CC[C@H]1COc1ccccc1
Show InChI InChI=1/C25H22N2O5S/c28-24-22-15-21(11-12-23(22)26(25(24)29)16-18-7-3-1-4-8-18)33(30,31)27-14-13-19(27)17-32-20-9-5-2-6-10-20/h1-12,15,19H,13-14,16-17H2/t19-/s2
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n/an/a 9.70n/an/an/an/an/an/a



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10552
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(5-acetyl-2-m...)
Show SMILES COc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)C(C)=O
Show InChI InChI=1/C28H34N2O7S/c1-17(2)27(30-25(33)13-21-12-20(18(3)31)10-11-24(21)37-4)28(36)29-22(14-26(34)35)23(32)16-38-15-19-8-6-5-7-9-19/h5-12,17,22,27H,13-16H2,1-4H3,(H,29,36)(H,30,33)(H,34,35)/t22-,27-/s2
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n/an/a 10n/an/an/an/a7.037



Merck Frosst Canada & Co.



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 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10335
PNG
((S)-1-(6-Fluoropyridin-3-yl-methyl)-5-(2-phenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cn1
Show InChI InChI=1/C25H22FN3O5S/c26-23-11-8-17(14-27-23)15-28-22-10-9-20(13-21(22)24(30)25(28)31)35(32,33)29-12-4-5-18(29)16-34-19-6-2-1-3-7-19/h1-3,6-11,13-14,18H,4-5,12,15-16H2/t18-/s2
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n/an/a 10.3n/an/an/an/a7.437



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10345
PNG
((S)-1-(6-Fluoropyridin-3-ylmethyl)-5-(2-phenoxymet...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cn1
Show InChI InChI=1/C24H20FN3O5S/c25-22-9-6-16(13-26-22)14-27-21-8-7-19(12-20(21)23(29)24(27)30)34(31,32)28-11-10-17(28)15-33-18-4-2-1-3-5-18/h1-9,12-13,17H,10-11,14-15H2/t17-/s2
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n/an/a 10.9n/an/an/an/an/an/a



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10342
PNG
((S)-1-(4-Methylthiobenzyl)-5-(2-phenoxymethyl-azet...)
Show SMILES CSc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C26H24N2O5S2/c1-34-21-9-7-18(8-10-21)16-27-24-12-11-22(15-23(24)25(29)26(27)30)35(31,32)28-14-13-19(28)17-33-20-5-3-2-4-6-20/h2-12,15,19H,13-14,16-17H2,1H3/t19-/s2
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n/an/a 11.3n/an/an/an/an/an/a



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10555
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-{2-hydroxy-2-[2-...)
Show SMILES COc1ccc(cc1C(O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)-c1nc(C)no1
Show InChI InChI=1/C29H34N4O8S/c1-16(2)25(27(38)31-21(13-24(35)36)22(34)15-42-14-18-8-6-5-7-9-18)32-28(39)26(37)20-12-19(10-11-23(20)40-4)29-30-17(3)33-41-29/h5-12,16,21,25-26,37H,13-15H2,1-4H3,(H,31,38)(H,32,39)(H,35,36)/t21-,25-,26?/s2
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n/an/a 12n/an/an/an/an/an/a



Merck Frosst Canada & Co.



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 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10333
PNG
(4-[(2,3-dioxo-5-{[(2S)-2-(phenoxymethyl)pyrrolidin...)
Show SMILES CC(=O)Oc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C28H26N2O7S/c1-19(31)37-23-11-9-20(10-12-23)17-29-26-14-13-24(16-25(26)27(32)28(29)33)38(34,35)30-15-5-6-21(30)18-36-22-7-3-2-4-8-22/h2-4,7-14,16,21H,5-6,15,17-18H2,1H3/t21-/s2
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n/an/a 12n/an/an/an/a7.437



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10331
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-phenoxymethyl-pyrrolid...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C26H23FN2O5S/c27-19-10-8-18(9-11-19)16-28-24-13-12-22(15-23(24)25(30)26(28)31)35(32,33)29-14-4-5-20(29)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,20H,4-5,14,16-17H2/t20-/s2
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n/an/a 12.1n/an/an/an/a7.437



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(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=1/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-/s2
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n/an/a 12.2n/an/an/an/a7.437



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10332
PNG
((S)-1-(4-Methylthiobenzyl)-5-(2-phenoxymethyl-pyrr...)
Show SMILES CSc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C27H26N2O5S2/c1-35-22-11-9-19(10-12-22)17-28-25-14-13-23(16-24(25)26(30)27(28)31)36(32,33)29-15-5-6-20(29)18-34-21-7-3-2-4-8-21/h2-4,7-14,16,20H,5-6,15,17-18H2,1H3/t20-/s2
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n/an/a 12.4n/an/an/an/a7.437



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10552
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(5-acetyl-2-m...)
Show SMILES COc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)C(C)=O
Show InChI InChI=1/C28H34N2O7S/c1-17(2)27(30-25(33)13-21-12-20(18(3)31)10-11-24(21)37-4)28(36)29-22(14-26(34)35)23(32)16-38-15-19-8-6-5-7-9-19/h5-12,17,22,27H,13-16H2,1-4H3,(H,29,36)(H,30,33)(H,34,35)/t22-,27-/s2
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n/an/a 13n/an/an/an/an/an/a



Merck Frosst Canada & Co.



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 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10334
PNG
((S)-1-(4-Hydroxybenzyl)-5-(2-phenoxymethyl-pyrroli...)
Show SMILES Oc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C26H24N2O6S/c29-20-10-8-18(9-11-20)16-27-24-13-12-22(15-23(24)25(30)26(27)31)35(32,33)28-14-4-5-19(28)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,19,29H,4-5,14,16-17H2/t19-/s2
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n/an/a 13.5n/an/an/an/a7.437



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10330
PNG
((S)-1-(4-Methoxybenzyl)-5-(2-phenoxymethyl-pyrroli...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C27H26N2O6S/c1-34-21-11-9-19(10-12-21)17-28-25-14-13-23(16-24(25)26(30)27(28)31)36(32,33)29-15-5-6-20(29)18-35-22-7-3-2-4-8-22/h2-4,7-14,16,20H,5-6,15,17-18H2,1H3/t20-/s2
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n/an/a 14.5n/an/an/an/a7.437



Washington University



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 ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10392
PNG
(7-methyl-4-(2-methylphenyl)-12-(morpholine-4-sulfo...)
Show SMILES Cc1nc2ccc(cc2c2C(=O)N(C(=O)c12)c1ccccc1C)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C23H21N3O5S/c1-14-5-3-4-6-19(14)26-22(27)20-15(2)24-18-8-7-16(13-17(18)21(20)23(26)28)32(29,30)25-9-11-31-12-10-25/h3-8,13H,9-12H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Chemical Diversity Research Institute



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 ...


Bioorg Med Chem Lett 15: 1841-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.027
BindingDB Entry DOI: 10.7270/Q2KK991B
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10385
PNG
(methyl 2-[7-methyl-12-(morpholine-4-sulfonyl)-3,5-...)
Show SMILES COC(=O)CN1C(=O)c2c(C1=O)c1cc(ccc1nc2C)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C19H19N3O7S/c1-11-16-17(19(25)22(18(16)24)10-15(23)28-2)13-9-12(3-4-14(13)20-11)30(26,27)21-5-7-29-8-6-21/h3-4,9H,5-8,10H2,1-2H3
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n/an/a 16n/an/an/an/a7.522



Chemical Diversity Research Institute



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 ...


Bioorg Med Chem Lett 15: 1841-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.027
BindingDB Entry DOI: 10.7270/Q2KK991B
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10553
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[2-(5-acetyl-2-m...)
Show SMILES COc1ccc(cc1C(O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)C(C)=O
Show InChI InChI=1/C28H34N2O8S/c1-16(2)25(30-28(37)26(35)20-12-19(17(3)31)10-11-23(20)38-4)27(36)29-21(13-24(33)34)22(32)15-39-14-18-8-6-5-7-9-18/h5-12,16,21,25-26,35H,13-15H2,1-4H3,(H,29,36)(H,30,37)(H,33,34)/t21-,25-,26?/s2
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n/an/a 16n/an/an/an/an/an/a



Merck Frosst Canada & Co.



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 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
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