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Compile Data Set for Download or QSAR

Found 35 hits from Chugai Pharmaceutical Company   
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))
BDBM50216416
PNG
(1-(4-bromo-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)-p...)
Show SMILES Brc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1S/C25H22BrN3O5S/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-/m0/s1
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n/an/a 3.63n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 3.89n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50216421
PNG
(1-(4-hydroxy-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)...)
Show SMILES Oc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1S/C25H23N3O6S/c29-19-7-5-17(6-8-19)15-27-23-10-9-21(13-22(23)24(30)25(27)31)35(32,33)28-12-2-3-18(28)16-34-20-4-1-11-26-14-20/h1,4-11,13-14,18,29H,2-3,12,15-16H2/t18-/m0/s1
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n/an/a 3.89n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 4.37n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 5.25n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 5.75n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 8.32n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
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=1S/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-/m0/s1
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n/an/a 8.32n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 8.71n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 9.12n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
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=1S/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-/m0/s1
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n/an/a 9.33n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50216414
PNG
(1-(4-bromo-benzyl)-5-(2-Phenoxymethyl-pyrrolidine-...)
Show SMILES Brc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1S/C26H23BrN2O5S/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-/m0/s1
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n/an/a 9.77n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50192784
PNG
((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-(phenoxymeth...)
Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1S/C28H27FN2O6S/c29-14-16-36-23-10-8-20(9-11-23)18-30-26-13-12-24(17-25(26)27(32)28(30)33)38(34,35)31-15-4-5-21(31)19-37-22-6-2-1-3-7-22/h1-3,6-13,17,21H,4-5,14-16,18-19H2/t21-/m0/s1
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n/an/a 9.77n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 9.77n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 10.2n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 11.0n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 11.2n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 12.0n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 12.0n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/m0/s1
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n/an/a 12.3n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 12.3n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 13.5n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
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=1S/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-/m0/s1
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n/an/a 14.4n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10354
PNG
(5-(2-(Pyridin-4-yl-oxymethyl)-pyrrolidine-1-sulfon...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccncc1
Show InChI InChI=1S/C18H17N3O5S/c22-17-15-10-14(3-4-16(15)20-18(17)23)27(24,25)21-9-1-2-12(21)11-26-13-5-7-19-8-6-13/h3-8,10,12H,1-2,9,11H2,(H,20,22,23)/t12-/m0/s1
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n/an/a 20.4n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10336
PNG
((S)-1-(2-Fluoro-pyridin-4-yl-methyl)-5-(2-phenoxym...)
Show SMILES Fc1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)ccn1
Show InChI InChI=1S/C25H22FN3O5S/c26-23-13-17(10-11-27-23)15-28-22-9-8-20(14-21(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-/m0/s1
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n/an/a 21.4n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10349
PNG
(1-Methyl-5-(2-(pyridin-3-yl-oxymethyl)-pyrrolidine...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1cccnc1
Show InChI InChI=1S/C19H19N3O5S/c1-21-17-7-6-15(10-16(17)18(23)19(21)24)28(25,26)22-9-3-4-13(22)12-27-14-5-2-8-20-11-14/h2,5-8,10-11,13H,3-4,9,12H2,1H3/t13-/m0/s1
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n/an/a 23.4n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10346
PNG
((S)-1-(2-Fluoropyridin-4-yl-methyl)-5-(2-phenoxyme...)
Show SMILES Fc1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)ccn1
Show InChI InChI=1S/C24H20FN3O5S/c25-22-12-16(8-10-26-22)14-27-21-7-6-19(13-20(21)23(29)24(27)30)34(31,32)28-11-9-17(28)15-33-18-4-2-1-3-5-18/h1-8,10,12-13,17H,9,11,14-15H2/t17-/m0/s1
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n/an/a 29.5n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10348
PNG
(5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfon...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1
Show InChI InChI=1S/C18H17N3O5S/c22-17-15-9-14(5-6-16(15)20-18(17)23)27(24,25)21-8-2-3-12(21)11-26-13-4-1-7-19-10-13/h1,4-7,9-10,12H,2-3,8,11H2,(H,20,22,23)/t12-/m0/s1
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n/an/a 58.9n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10339
PNG
((S)-1-Methyl-5-(2-phenoxymethyl-azetidine-1-sulfon...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CC[C@H]1COc1ccccc1
Show InChI InChI=1S/C19H18N2O5S/c1-20-17-8-7-15(11-16(17)18(22)19(20)23)27(24,25)21-10-9-13(21)12-26-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1
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n/an/a 91.2n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM29581
PNG
(isatin sulfonamide, 16a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC1
Show InChI InChI=1S/C18H16N2O4S/c21-17-15-11-14(25(23,24)19-9-4-10-19)7-8-16(15)20(18(17)22)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2
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n/an/a 115n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/C19H18N2O5S/c22-18-16-11-15(8-9-17(16)20-19(18)23)27(24,25)21-10-4-5-13(21)12-26-14-6-2-1-3-7-14/h1-3,6-9,11,13H,4-5,10,12H2,(H,20,22,23)/t13-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10338
PNG
((S)-5-(2-Phenoxymethyl-azetidine-1-sulfonyl)-1H-in...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CC[C@H]1COc1ccccc1
Show InChI InChI=1S/C18H16N2O5S/c21-17-15-10-14(6-7-16(15)19-18(17)22)26(23,24)20-9-8-12(20)11-25-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,19,21,22)/t12-/m0/s1
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n/an/a 288n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM29571
PNG
(isatin sulfonamide, 10a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C19H18N2O4S2/c22-18-16-12-15(27(24,25)20-8-10-26-11-9-20)6-7-17(16)21(19(18)23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
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n/an/a 1.02E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM29570
PNG
(isatin sulfonamide, 9c)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCOCC2)cc1Cl
Show InChI InChI=1S/C19H16Cl2N2O5S/c20-15-3-1-12(9-16(15)21)11-23-17-4-2-13(10-14(17)18(24)19(23)25)29(26,27)22-5-7-28-8-6-22/h1-4,9-10H,5-8,11H2
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n/an/a 1.45E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair