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PubMed code 16509578

Compile data set for download or QSAR
Found 79 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Caspase-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=1S/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-/m0/s1
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Article
PubMed
n/an/a 21n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(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 25n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(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 40n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM10283
PNG
(Isoquinoline-1,3,4-trione 13b | N-(prop-2-en-1-yl)...)
Show SMILES C=CCNC(=O)CCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C16H15N3O5/c1-2-7-17-12(20)5-6-13(21)18-9-3-4-10-11(8-9)14(22)16(24)19-15(10)23/h2-4,8H,1,5-7H2,(H,17,20)(H,18,21)(H,19,23,24)
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n/an/a 44n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10261
PNG
(3-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquino...)
Show SMILES O=C(Nc1cccc2C(=O)NC(=O)C(=O)c12)c1cccc(c1)N(=O)=O
Show InChI InChI=1S/C16H9N3O6/c20-13-12-10(15(22)18-16(13)23)5-2-6-11(12)17-14(21)8-3-1-4-9(7-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
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PubMed
n/an/a 53n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10270
PNG
(4-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquino...)
Show SMILES O=C(Nc1ccc2C(=O)NC(=O)C(=O)c2c1)c1ccc(cc1)N(=O)=O
Show InChI InChI=1S/C16H9N3O6/c20-13-12-7-9(3-6-11(12)15(22)18-16(13)23)17-14(21)8-1-4-10(5-2-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
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n/an/a 54n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10291
PNG
(Isoquinoline-1,3,4-trione 13j | N-(3-Ethoxy-phenyl...)
Show SMILES CCOc1cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2)c1
Show InChI InChI=1S/C21H19N3O6/c1-2-30-14-5-3-4-12(10-14)22-17(25)8-9-18(26)23-13-6-7-15-16(11-13)19(27)21(29)24-20(15)28/h3-7,10-11H,2,8-9H2,1H3,(H,22,25)(H,23,26)(H,24,28,29)
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n/an/a 55n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10282
PNG
(Isoquinoline-1,3,4-trione 13a | N-Propyl-N-(1,3,4-...)
Show SMILES CCCNC(=O)CCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C16H17N3O5/c1-2-7-17-12(20)5-6-13(21)18-9-3-4-10-11(8-9)14(22)16(24)19-15(10)23/h3-4,8H,2,5-7H2,1H3,(H,17,20)(H,18,21)(H,19,23,24)
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n/an/a 59n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10274
PNG
(2-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquino...)
Show SMILES O=C(Nc1ccc2C(=O)NC(=O)C(=O)c2c1)c1ccccc1N(=O)=O
Show InChI InChI=1S/C16H9N3O6/c20-13-11-7-8(5-6-9(11)14(21)18-16(13)23)17-15(22)10-3-1-2-4-12(10)19(24)25/h1-7H,(H,17,22)(H,18,21,23)
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n/an/a 62n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-7


(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 63n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-7


(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 64n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10276
PNG
(Isoquinoline-1,3,4-trione 9i | Methyl 3-(1, 2, 3, ...)
Show SMILES COC(=O)c1cc(cc(c1)N(=O)=O)C(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C18H11N3O8/c1-29-18(26)9-4-8(5-11(6-9)21(27)28)15(23)19-10-2-3-12-13(7-10)14(22)17(25)20-16(12)24/h2-7H,1H3,(H,19,23)(H,20,24,25)
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n/an/a 66n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(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 68n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10285
PNG
(Isoquinoline-1,3,4-trione 13d | N-Benzyl-N-(1,3,4-...)
Show SMILES O=C(CCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1)NCc1ccccc1
Show InChI InChI=1S/C20H17N3O5/c24-16(21-11-12-4-2-1-3-5-12)8-9-17(25)22-13-6-7-14-15(10-13)18(26)20(28)23-19(14)27/h1-7,10H,8-9,11H2,(H,21,24)(H,22,25)(H,23,27,28)
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n/an/a 70n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10292
PNG
(Isoquinoline-1,3,4-trione 13k | N-(3-Propoxy-pheny...)
Show SMILES CCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2)c1
Show InChI InChI=1S/C22H21N3O6/c1-2-10-31-15-5-3-4-13(11-15)23-18(26)8-9-19(27)24-14-6-7-16-17(12-14)20(28)22(30)25-21(16)29/h3-7,11-12H,2,8-10H2,1H3,(H,23,26)(H,24,27)(H,25,29,30)
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n/an/a 71n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10271
PNG
(2-Chloro-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoqui...)
Show SMILES Clc1ccccc1C(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C16H9ClN2O4/c17-12-4-2-1-3-10(12)15(22)18-8-5-6-9-11(7-8)13(20)16(23)19-14(9)21/h1-7H,(H,18,22)(H,19,21,23)
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n/an/a 78n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10281
PNG
(4-(1,3,4-Trioxo-1,2,3,4-tetrahydro-isoquinolin-6-y...)
Show SMILES OC(=O)CCCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C14H12N2O6/c17-10(2-1-3-11(18)19)15-7-4-5-8-9(6-7)12(20)14(22)16-13(8)21/h4-6H,1-3H2,(H,15,17)(H,18,19)(H,16,21,22)
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n/an/a 79n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(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 83n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10279
PNG
(2-Chloro-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoqui...)
Show SMILES ClCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C11H7ClN2O4/c12-4-8(15)13-5-1-2-6-7(3-5)9(16)11(18)14-10(6)17/h1-3H,4H2,(H,13,15)(H,14,17,18)
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n/an/a 92n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10255
PNG
(2-methoxy-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoqui...)
Show SMILES COc1ccccc1C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12
Show InChI InChI=1S/C17H12N2O5/c1-24-12-8-3-2-5-9(12)15(21)18-11-7-4-6-10-13(11)14(20)17(23)19-16(10)22/h2-8H,1H3,(H,18,21)(H,19,22,23)
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n/an/a 96n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10260
PNG
(4-fluoro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquin...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12
Show InChI InChI=1S/C16H9FN2O4/c17-9-6-4-8(5-7-9)14(21)18-11-3-1-2-10-12(11)13(20)16(23)19-15(10)22/h1-7H,(H,18,21)(H,19,22,23)
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n/an/a 99n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10269
PNG
(2-methoxy-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoqui...)
Show SMILES COc1ccccc1C(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C17H12N2O5/c1-24-13-5-3-2-4-11(13)16(22)18-9-6-7-10-12(8-9)14(20)17(23)19-15(10)21/h2-8H,1H3,(H,18,22)(H,19,21,23)
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n/an/a 103n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10262
PNG
(Isoquinoline-1,3,4-trione 6i | methyl 3-nitro-5-[(...)
Show SMILES COC(=O)c1cc(cc(c1)N(=O)=O)C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12
Show InChI InChI=1S/C18H11N3O8/c1-29-18(26)9-5-8(6-10(7-9)21(27)28)15(23)19-12-4-2-3-11-13(12)14(22)17(25)20-16(11)24/h2-7H,1H3,(H,19,23)(H,20,24,25)
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n/an/a 104n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10254
PNG
(Isoquinoline-1,3,4-trione 6a | N-(1,3,4-Trioxo-1,2...)
Show SMILES O=C(Nc1cccc2C(=O)NC(=O)C(=O)c12)c1ccccc1
Show InChI InChI=1S/C16H10N2O4/c19-13-12-10(15(21)18-16(13)22)7-4-8-11(12)17-14(20)9-5-2-1-3-6-9/h1-8H,(H,17,20)(H,18,21,22)
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n/an/a 110n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(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 113n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10275
PNG
(3-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquino...)
Show SMILES O=C(Nc1ccc2C(=O)NC(=O)C(=O)c2c1)c1cccc(c1)N(=O)=O
Show InChI InChI=1S/C16H9N3O6/c20-13-12-7-9(4-5-11(12)15(22)18-16(13)23)17-14(21)8-2-1-3-10(6-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
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n/an/a 118n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
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/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10256
PNG
(4-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquino...)
Show SMILES O=C(Nc1cccc2C(=O)NC(=O)C(=O)c12)c1ccc(cc1)N(=O)=O
Show InChI InChI=1S/C16H9N3O6/c20-13-12-10(15(22)18-16(13)23)2-1-3-11(12)17-14(21)8-4-6-9(7-5-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
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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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-7


(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 136n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
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/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-7


(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 139n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10267
PNG
(2-phenyl-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquin...)
Show SMILES O=C(Cc1ccccc1)Nc1cccc2C(=O)NC(=O)C(=O)c12
Show InChI InChI=1S/C17H12N2O4/c20-13(9-10-5-2-1-3-6-10)18-12-8-4-7-11-14(12)15(21)17(23)19-16(11)22/h1-8H,9H2,(H,18,20)(H,19,22,23)
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n/an/a 139n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10277
PNG
(4-Chloro-N-(1,2,3,4-tetrahydro-1,3,4-trioxoisoquin...)
Show SMILES ClCCCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C13H11ClN2O4/c14-5-1-2-10(17)15-7-3-4-8-9(6-7)11(18)13(20)16-12(8)19/h3-4,6H,1-2,5H2,(H,15,17)(H,16,19,20)
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n/an/a 140n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10290
PNG
(Isoquinoline-1,3,4-trione 13i | N-(4-Fluoro-phenyl...)
Show SMILES Fc1ccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2)cc1
Show InChI InChI=1S/C19H14FN3O5/c20-10-1-3-11(4-2-10)21-15(24)7-8-16(25)22-12-5-6-13-14(9-12)17(26)19(28)23-18(13)27/h1-6,9H,7-8H2,(H,21,24)(H,22,25)(H,23,27,28)
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n/an/a 145n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10289
PNG
(Isoquinoline-1,3,4-trione 13h | N-(3-Methoxy-pheny...)
Show SMILES COc1cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2)c1
Show InChI InChI=1S/C20H17N3O6/c1-29-13-4-2-3-11(9-13)21-16(24)7-8-17(25)22-12-5-6-14-15(10-12)18(26)20(28)23-19(14)27/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H,22,25)(H,23,27,28)
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n/an/a 148n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10247
PNG
(1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...)
Show SMILES O=C1NC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
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n/an/a 149n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM10257
PNG
(2-chloro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquin...)
Show SMILES Clc1ccccc1C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12
Show InChI InChI=1S/C16H9ClN2O4/c17-10-6-2-1-4-8(10)14(21)18-11-7-3-5-9-12(11)13(20)16(23)19-15(9)22/h1-7H,(H,18,21)(H,19,22,23)
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n/an/a 150n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10288
PNG
(Isoquinoline-1,3,4-trione 13g | N-(4-Methoxy-pheny...)
Show SMILES COc1ccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2)cc1
Show InChI InChI=1S/C20H17N3O6/c1-29-13-5-2-11(3-6-13)21-16(24)8-9-17(25)22-12-4-7-14-15(10-12)18(26)20(28)23-19(14)27/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,25)(H,23,27,28)
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n/an/a 158n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10272
PNG
(Isoquinoline-1,3,4-trione 9e | N-(1,2,3,4-Tetrahyd...)
Show SMILES CCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1
Show InChI InChI=1S/C12H10N2O4/c1-2-9(15)13-6-3-4-7-8(5-6)10(16)12(18)14-11(7)17/h3-5H,2H2,1H3,(H,13,15)(H,14,17,18)
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n/an/a 164n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10268
PNG
(Isoquinoline-1,3,4-trione 9a | N-(1,3,4-Trioxo-1,2...)
Show SMILES O=C(Nc1ccc2C(=O)NC(=O)C(=O)c2c1)c1ccccc1
Show InChI InChI=1S/C16H10N2O4/c19-13-12-8-10(6-7-11(12)15(21)18-16(13)22)17-14(20)9-4-2-1-3-5-9/h1-8H,(H,17,20)(H,18,21,22)
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n/an/a 176n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10258
PNG
(Isoquinoline-1,3,4-trione 6e | N-(1,3,4-Trioxo-1,2...)
Show SMILES CC(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12
Show InChI InChI=1S/C11H8N2O4/c1-5(14)12-7-4-2-3-6-8(7)9(15)11(17)13-10(6)16/h2-4H,1H3,(H,12,14)(H,13,16,17)
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n/an/a 191n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10259
PNG
(Isoquinoline-1,3,4-trione 6f | N-(1,2,3,4-Tetrahyd...)
Show SMILES O=C(Nc1cccc2C(=O)NC(=O)C(=O)c12)C1CC1
Show InChI InChI=1S/C13H10N2O4/c16-10-9-7(12(18)15-13(10)19)2-1-3-8(9)14-11(17)6-4-5-6/h1-3,6H,4-5H2,(H,14,17)(H,15,18,19)
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n/an/a 193n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10266
PNG
(2-(4-Fluoro-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrah...)
Show SMILES Fc1ccc(CC(=O)Nc2cccc3C(=O)NC(=O)C(=O)c23)cc1
Show InChI InChI=1S/C17H11FN2O4/c18-10-6-4-9(5-7-10)8-13(21)19-12-3-1-2-11-14(12)15(22)17(24)20-16(11)23/h1-7H,8H2,(H,19,21)(H,20,23,24)
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n/an/a 199n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
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/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10286
PNG
(Isoquinoline-1,3,4-trione 13e | N-Phenyl-N-(1,3,4-...)
Show SMILES O=C(CCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2c1)Nc1ccccc1
Show InChI InChI=1S/C19H15N3O5/c23-15(20-11-4-2-1-3-5-11)8-9-16(24)21-12-6-7-13-14(10-12)17(25)19(27)22-18(13)26/h1-7,10H,8-9H2,(H,20,23)(H,21,24)(H,22,26,27)
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n/an/a 201n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
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/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-7


(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 218n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-2


(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 231n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-2


(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 233n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10248
PNG
(2-Methylisoquinoline-1,3,4-trione | 2-methyl-1,2,3...)
Show SMILES CN1C(=O)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C10H7NO3/c1-11-9(13)7-5-3-2-4-6(7)8(12)10(11)14/h2-5H,1H3
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n/an/a 255n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10249
PNG
(2-(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline-...)
Show SMILES C=CCN1C(=O)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C12H9NO3/c1-2-7-13-11(15)9-6-4-3-5-8(9)10(14)12(13)16/h2-6H,1,7H2
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n/an/a 261n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10293
PNG
(Isoquinoline-1,3,4-trione 14a | N-(1,3,4-Trioxo-1,...)
Show SMILES O=C(Nc1ccc2C(=O)C(=O)NC(=O)c2c1)c1ccccc1
Show InChI InChI=1S/C16H10N2O4/c19-13-11-7-6-10(8-12(11)15(21)18-16(13)22)17-14(20)9-4-2-1-3-5-9/h1-8H,(H,17,20)(H,18,21,22)
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n/an/a 262n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10273
PNG
(Cyclohexanecarboxylic acid (1,3,4-trioxo-1,2,3,4-t...)
Show SMILES O=C(Nc1ccc2C(=O)NC(=O)C(=O)c2c1)C1CCCCC1
Show InChI InChI=1S/C16H16N2O4/c19-13-12-8-10(6-7-11(12)15(21)18-16(13)22)17-14(20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,17,20)(H,18,21,22)
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n/an/a 272n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
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/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(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 288n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10250
PNG
(2-Benzylisoquinoline-1,3,4-trione | 2-benzyl-1,2,3...)
Show SMILES O=C1N(Cc2ccccc2)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C16H11NO3/c18-14-12-8-4-5-9-13(12)15(19)17(16(14)20)10-11-6-2-1-3-7-11/h1-9H,10H2
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n/an/a 331n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10265
PNG
(2-(4-Nitro-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahy...)
Show SMILES O=C(Cc1ccc(cc1)N(=O)=O)Nc1cccc2C(=O)NC(=O)C(=O)c12
Show InChI InChI=1S/C17H11N3O6/c21-13(8-9-4-6-10(7-5-9)20(25)26)18-12-3-1-2-11-14(12)15(22)17(24)19-16(11)23/h1-7H,8H2,(H,18,21)(H,19,23,24)
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n/an/a 356n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10296
PNG
(2-Chloro-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoqui...)
Show SMILES Clc1ccccc1C(=O)Nc1ccc2C(=O)C(=O)NC(=O)c2c1
Show InChI InChI=1S/C16H9ClN2O4/c17-12-4-2-1-3-10(12)14(21)18-8-5-6-9-11(7-8)15(22)19-16(23)13(9)20/h1-7H,(H,18,21)(H,19,22,23)
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n/an/a 384n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10247
PNG
(1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...)
Show SMILES O=C1NC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
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n/an/a 386n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(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 425n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10294
PNG
(2-methoxy-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoqui...)
Show SMILES COc1ccccc1C(=O)Nc1ccc2C(=O)C(=O)NC(=O)c2c1
Show InChI InChI=1S/C17H12N2O5/c1-24-13-5-3-2-4-11(13)15(21)18-9-6-7-10-12(8-9)16(22)19-17(23)14(10)20/h2-8H,1H3,(H,18,21)(H,19,22,23)
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n/an/a 437n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM10247
PNG
(1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...)
Show SMILES O=C1NC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
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n/an/a 474n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-2


(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 530n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-2


(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 537n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10251
PNG
(2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-1...)
Show SMILES O=C1N(CCc2ccccc2)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C17H13NO3/c19-15-13-8-4-5-9-14(13)16(20)18(17(15)21)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
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n/an/a 544n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(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 575n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10253
PNG
(2-(4-Fluoro-benzyl)isoquinoline-1,3,4-trione | 2-[...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C16H10FNO3/c17-11-7-5-10(6-8-11)9-18-15(20)13-4-2-1-3-12(13)14(19)16(18)21/h1-8H,9H2
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n/an/a 630n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10263
PNG
((1,3,4-Trioxo-1,2,3,4-tetrahydro-isoquinolin-5-yl)...)
Show SMILES O=C(Nc1cccc2C(=O)NC(=O)C(=O)c12)OCc1ccccc1
Show InChI InChI=1S/C17H12N2O5/c20-14-13-11(15(21)19-16(14)22)7-4-8-12(13)18-17(23)24-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,23)(H,19,21,22)
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n/an/a 763n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(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 835n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-2


(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 859n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(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 1.12E+3n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10295
PNG
(4-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquino...)
Show SMILES O=C(Nc1ccc2C(=O)C(=O)NC(=O)c2c1)c1ccc(cc1)N(=O)=O
Show InChI InChI=1S/C16H9N3O6/c20-13-11-6-3-9(7-12(11)15(22)18-16(13)23)17-14(21)8-1-4-10(5-2-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
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n/an/a 1.38E+3n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (Human))
BDBM10247
PNG
(1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...)
Show SMILES O=C1NC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
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n/an/a 1.53E+3n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM10247
PNG
(1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...)
Show SMILES O=C1NC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
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n/an/a 1.91E+3n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10295
PNG
(4-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquino...)
Show SMILES O=C(Nc1ccc2C(=O)C(=O)NC(=O)c2c1)c1ccc(cc1)N(=O)=O
Show InChI InChI=1S/C16H9N3O6/c20-13-11-6-3-9(7-12(11)15(22)18-16(13)23)17-14(21)8-1-4-10(5-2-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
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n/an/a 2.71E+3n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM10295
PNG
(4-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquino...)
Show SMILES O=C(Nc1ccc2C(=O)C(=O)NC(=O)c2c1)c1ccc(cc1)N(=O)=O
Show InChI InChI=1S/C16H9N3O6/c20-13-11-6-3-9(7-12(11)15(22)18-16(13)23)17-14(21)8-1-4-10(5-2-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
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n/an/a 2.85E+3n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10252
PNG
(2-(4-Methoxy-benzyl)isoquinoline-1,3,4-trione | 2-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C17H13NO4/c1-22-12-8-6-11(7-9-12)10-18-16(20)14-5-3-2-4-13(14)15(19)17(18)21/h2-9H,10H2,1H3
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n/an/a 4.63E+3n/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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-2


(Homo sapiens (Human))
BDBM10295
PNG
(4-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquino...)
Show SMILES O=C(Nc1ccc2C(=O)C(=O)NC(=O)c2c1)c1ccc(cc1)N(=O)=O
Show InChI InChI=1S/C16H9N3O6/c20-13-11-6-3-9(7-12(11)15(22)18-16(13)23)17-14(21)8-1-4-10(5-2-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
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n/an/a 5.67E+3n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM10295
PNG
(4-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquino...)
Show SMILES O=C(Nc1ccc2C(=O)C(=O)NC(=O)c2c1)c1ccc(cc1)N(=O)=O
Show InChI InChI=1S/C16H9N3O6/c20-13-11-6-3-9(7-12(11)15(22)18-16(13)23)17-14(21)8-1-4-10(5-2-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
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PubMed
n/an/a 2.47E+4n/an/an/an/an/an/a



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...


J Med Chem 49: 1613-23 (2006)


Article DOI: 10.1021/jm050896o
BindingDB Entry DOI: 10.7270/Q23N21MB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%