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Compile Data Set for Download or QSAR

Found 11 hits of Enz. Inhib. data with enzyme = 'Caspase-7' and Substrate = 'Caspase-3 (7) 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-7


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



Burnham Institute



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


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10216
PNG
(BI-7E7 | Burnham Institute Compound 2 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3
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n/an/a 4.60E+4n/an/an/an/an/an/a



Burnham Institute



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


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10220
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-...)
Show SMILES OC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C12H9NO4S/c14-12(15)7-6-18-11(13-7)10-5-16-8-3-1-2-4-9(8)17-10/h1-4,6,10H,5H2,(H,14,15)
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n/an/a 1.70E+5n/an/an/an/an/an/a



Burnham Institute



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


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10218
PNG
(BI-9C3 | Burnham Institute Compound 4 | phenyl 2-(...)
Show SMILES O=C(Oc1ccccc1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H13NO4S/c20-18(22-12-6-2-1-3-7-12)13-11-24-17(19-13)16-10-21-14-8-4-5-9-15(14)23-16/h1-9,11,16H,10H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



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


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10219
PNG
(BI-9B11 | Burnham Institute Compound 5 | [2-(2,3-d...)
Show SMILES O=C(Sc1cccs1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C16H11NO3S3/c18-16(23-14-6-3-7-21-14)10-9-22-15(17-10)13-8-19-11-4-1-2-5-12(11)20-13/h1-7,9,13H,8H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



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


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10225
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-methyl-1,3-...)
Show SMILES Cc1nc(sc1C(O)=O)C1COc2ccccc2O1
Show InChI InChI=1S/C13H11NO4S/c1-7-11(13(15)16)19-12(14-7)10-6-17-8-4-2-3-5-9(8)18-10/h2-5,10H,6H2,1H3,(H,15,16)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



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


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10221
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N,N-dimethyl-...)
Show SMILES CN(C)C(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H14N2O3S/c1-16(2)14(17)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,7H2,1-2H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



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


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10222
PNG
(4-chlorophenyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl...)
Show SMILES Clc1ccc(OC(=O)c2csc(n2)C2COc3ccccc3O2)cc1
Show InChI InChI=1S/C18H12ClNO4S/c19-11-5-7-12(8-6-11)23-18(21)13-10-25-17(20-13)16-9-22-14-3-1-2-4-15(14)24-16/h1-8,10,16H,9H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



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


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10223
PNG
(BI-9C5 | Burnham Institute Compound 9 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1sc(nc1C)C1COc2ccccc2O1
Show InChI InChI=1S/C15H15NO4S/c1-3-18-15(17)13-9(2)16-14(21-13)12-8-19-10-6-4-5-7-11(10)20-12/h4-7,12H,3,8H2,1-2H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



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


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10224
PNG
(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiaz...)
Show SMILES O=C(N1CCOCC1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C16H16N2O4S/c19-16(18-5-7-20-8-6-18)11-10-23-15(17-11)14-9-21-12-3-1-2-4-13(12)22-14/h1-4,10,14H,5-9H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



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


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10217
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(furan-2-yl...)
Show SMILES O=C(NCc1ccco1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C17H14N2O4S/c20-16(18-8-11-4-3-7-21-11)12-10-24-17(19-12)15-9-22-13-5-1-2-6-14(13)23-15/h1-7,10,15H,8-9H2,(H,18,20)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



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


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair