Compile Data Set for Download or QSAR

Found 35 hits of Enz. Inhib. data with enzyme = 'Caspase-3' and Substrate = 'BDBM35191'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM35221 (pyrimidoindolone, 25b) Show SMILES O=C1C2=NCC3(CCC3)CN2c2ccc(cc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r,t:2| Show InChI InChI=1S/C25H27N3O4S/c29-23-21-14-20(9-10-22(21)27-17-25(11-5-12-25)16-26-24(23)27)33(30,31)28-13-4-6-18(28)15-32-19-7-2-1-3-8-19/h1-3,7-10,14,18H,4-6,11-13,15-17H2/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.29	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35223 (pyrimidoindolone, 25d) Show SMILES O=C1C2=NCC3(CCCC3)CN2c2ccc(cc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r,t:2| Show InChI InChI=1S/C26H29N3O4S/c30-24-22-15-21(10-11-23(22)28-18-26(12-4-5-13-26)17-27-25(24)28)34(31,32)29-14-6-7-19(29)16-33-20-8-2-1-3-9-20/h1-3,8-11,15,19H,4-7,12-14,16-18H2/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.32	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35202 (pyrimidoindolone, 11k) Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r,c:4| Show InChI InChI=1S/C23H26N4O4S/c1-23(2)14-25-22-21(28)19-11-18(7-8-20(19)26(22)15-23)32(29,30)27-10-4-5-16(27)13-31-17-6-3-9-24-12-17/h3,6-9,11-12,16H,4-5,10,13-15H2,1-2H3/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35220 (pyrimidoindolone, 25a) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC4(CCC4)CN=C3C(=O)c2c1 |r,c:24| Show InChI InChI=1S/C20H25N3O4S/c1-27-11-14-4-2-9-23(14)28(25,26)15-5-6-17-16(10-15)18(24)19-21-12-20(7-3-8-20)13-22(17)19/h5-6,10,14H,2-4,7-9,11-13H2,1H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35203 (pyrimidoindolone, 11l) Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1cncc(Cl)c1 |r,c:4| Show InChI InChI=1S/C23H25ClN4O4S/c1-23(2)13-26-22-21(29)19-9-18(5-6-20(19)27(22)14-23)33(30,31)28-7-3-4-16(28)12-32-17-8-15(24)10-25-11-17/h5-6,8-11,16H,3-4,7,12-14H2,1-2H3/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.43	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35206 (pyrimidoindolone, 14a) Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1CN1CCOCC1 |r,c:4| Show InChI InChI=1S/C22H30N4O4S/c1-22(2)14-23-21-20(27)18-12-17(5-6-19(18)25(21)15-22)31(28,29)26-7-3-4-16(26)13-24-8-10-30-11-9-24/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.99	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM19730 (3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidine...) Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r,c:4| Show InChI InChI=1S/C24H27N3O4S/c1-24(2)15-25-23-22(28)20-13-19(10-11-21(20)26(23)16-24)32(29,30)27-12-6-7-17(27)14-31-18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12,14-16H2,1-2H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35204 (pyrimidoindolone, 11m) Show SMILES Cc1ncccc1OC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC(C)(C)CN=C3C(=O)c2c1 |r,c:29| Show InChI InChI=1S/C24H28N4O4S/c1-16-21(7-4-10-25-16)32-13-17-6-5-11-28(17)33(30,31)18-8-9-20-19(12-18)22(29)23-26-14-24(2,3)15-27(20)23/h4,7-10,12,17H,5-6,11,13-15H2,1-3H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.18	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35199 (pyrimidoindolone, 11h) Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1ccccn1 |r,c:4| Show InChI InChI=1S/C23H26N4O4S/c1-23(2)14-25-22-21(28)18-12-17(8-9-19(18)26(22)15-23)32(29,30)27-11-5-6-16(27)13-31-20-7-3-4-10-24-20/h3-4,7-10,12,16H,5-6,11,13-15H2,1-2H3/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.81	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35205 (pyrimidoindolone, 11n) Show SMILES COC(=O)c1cncc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)c1 |r,c:30| Show InChI InChI=1S/C25H28N4O6S/c1-25(2)14-27-23-22(30)20-10-19(6-7-21(20)28(23)15-25)36(32,33)29-8-4-5-17(29)13-35-18-9-16(11-26-12-18)24(31)34-3/h6-7,9-12,17H,4-5,8,13-15H2,1-3H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10.1	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35200 (pyrimidoindolone, 11i) Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1ccc(Cl)cn1 |r,c:4| Show InChI InChI=1S/C23H25ClN4O4S/c1-23(2)13-26-22-21(29)18-10-17(6-7-19(18)27(22)14-23)33(30,31)28-9-3-4-16(28)12-32-20-8-5-15(24)11-25-20/h5-8,10-11,16H,3-4,9,12-14H2,1-2H3/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10.2	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35192 (pyrimidoindolone, 11a) Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r,c:4| Show InChI InChI=1S/C24H26FN3O4S/c1-24(2)14-26-23-22(29)20-12-19(9-10-21(20)27(23)15-24)33(30,31)28-11-3-4-17(28)13-32-18-7-5-16(25)6-8-18/h5-10,12,17H,3-4,11,13-15H2,1-2H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10.8	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35201 (pyrimidoindolone, 11j) Show SMILES Cc1cccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)n1 |r,c:27| Show InChI InChI=1S/C24H28N4O4S/c1-16-6-4-8-21(26-16)32-13-17-7-5-11-28(17)33(30,31)18-9-10-20-19(12-18)22(29)23-25-14-24(2,3)15-27(20)23/h4,6,8-10,12,17H,5,7,11,13-15H2,1-3H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.6	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35224 (pyrimidoindolone, 25e) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC4(CCCCC4)CN=C3C(=O)c2c1 |r,c:26| Show InChI InChI=1S/C22H29N3O4S/c1-29-13-16-6-5-11-25(16)30(27,28)17-7-8-19-18(12-17)20(26)21-23-14-22(15-24(19)21)9-3-2-4-10-22/h7-8,12,16H,2-6,9-11,13-15H2,1H3/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13.6	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35193 (pyrimidoindolone, 11b) Show SMILES COc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)cc1 |r,c:27| Show InChI InChI=1S/C25H29N3O5S/c1-25(2)15-26-24-23(29)21-13-20(10-11-22(21)27(24)16-25)34(30,31)28-12-4-5-17(28)14-33-19-8-6-18(32-3)7-9-19/h6-11,13,17H,4-5,12,14-16H2,1-3H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13.8	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35207 (pyrimidoindolone, 14b) Show SMILES CCOC(=O)N1CCN(C[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)CC1 |r,c:29| Show InChI InChI=1S/C25H35N5O5S/c1-4-35-24(32)28-12-10-27(11-13-28)15-18-6-5-9-30(18)36(33,34)19-7-8-21-20(14-19)22(31)23-26-16-25(2,3)17-29(21)23/h7-8,14,18H,4-6,9-13,15-17H2,1-3H3/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14.3	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35222 (pyrimidoindolone, 25c) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC4(CCCC4)CN=C3C(=O)c2c1 |r,c:25| Show InChI InChI=1S/C21H27N3O4S/c1-28-12-15-5-4-10-24(15)29(26,27)16-6-7-18-17(11-16)19(25)20-22-13-21(14-23(18)20)8-2-3-9-21/h6-7,11,15H,2-5,8-10,12-14H2,1H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14.8	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35197 (pyrimidoindolone, 11f) Show SMILES Cc1cc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)ccc1F |r,c:25| Show InChI InChI=1S/C25H28FN3O4S/c1-16-11-18(6-8-21(16)26)33-13-17-5-4-10-29(17)34(31,32)19-7-9-22-20(12-19)23(30)24-27-14-25(2,3)15-28(22)24/h6-9,11-12,17H,4-5,10,13-15H2,1-3H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35225 (pyrimidoindolone, 25f) Show SMILES O=C1C2=NCC3(CCCCC3)CN2c2ccc(cc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r,t:2| Show InChI InChI=1S/C27H31N3O4S/c31-25-23-16-22(11-12-24(23)29-19-27(18-28-26(25)29)13-5-2-6-14-27)35(32,33)30-15-7-8-20(30)17-34-21-9-3-1-4-10-21/h1,3-4,9-12,16,20H,2,5-8,13-15,17-19H2/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24.6	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35195 (pyrimidoindolone, 11d) Show SMILES CC(=O)c1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)cc1 |r,c:28| Show InChI InChI=1S/C26H29N3O5S/c1-17(30)18-6-8-20(9-7-18)34-14-19-5-4-12-29(19)35(32,33)21-10-11-23-22(13-21)24(31)25-27-15-26(2,3)16-28(23)25/h6-11,13,19H,4-5,12,14-16H2,1-3H3/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35194 (pyrimidoindolone, 11c) Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1ccc(Cl)cc1 |r,c:4| Show InChI InChI=1S/C24H26ClN3O4S/c1-24(2)14-26-23-22(29)20-12-19(9-10-21(20)27(23)15-24)33(30,31)28-11-3-4-17(28)13-32-18-7-5-16(25)6-8-18/h5-10,12,17H,3-4,11,13-15H2,1-2H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35208 (pyrimidoindolone, 14c) Show SMILES CN1CCN(C[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)CC1 |r,c:25| Show InChI InChI=1S/C23H33N5O3S/c1-23(2)15-24-22-21(29)19-13-18(6-7-20(19)27(22)16-23)32(30,31)28-8-4-5-17(28)14-26-11-9-25(3)10-12-26/h6-7,13,17H,4-5,8-12,14-16H2,1-3H3/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43.6	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35209 (pyrimidoindolone, 14d) Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1CNC1CCCCC1 |r,c:4| Show InChI InChI=1S/C24H34N4O3S/c1-24(2)15-26-23-22(29)20-13-19(10-11-21(20)27(23)16-24)32(30,31)28-12-6-9-18(28)14-25-17-7-4-3-5-8-17/h10-11,13,17-18,25H,3-9,12,14-16H2,1-2H3/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35196 (pyrimidoindolone, 11e) Show SMILES CC(C)(C)c1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)cc1 |r,c:29| Show InChI InChI=1S/C28H35N3O4S/c1-27(2,3)19-8-10-21(11-9-19)35-16-20-7-6-14-31(20)36(33,34)22-12-13-24-23(15-22)25(32)26-29-17-28(4,5)18-30(24)26/h8-13,15,20H,6-7,14,16-18H2,1-5H3/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35198 (pyrimidoindolone, 11g) Show SMILES COc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)c(Cl)c1 |r,c:27| Show InChI InChI=1S/C25H28ClN3O5S/c1-25(2)14-27-24-23(30)19-12-18(7-8-21(19)28(24)15-25)35(31,32)29-10-4-5-16(29)13-34-22-9-6-17(33-3)11-20(22)26/h6-9,11-12,16H,4-5,10,13-15H2,1-3H3/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35213 (pyrimidoindolone, 22b) Show SMILES CC1(C)CN=C2N(C1)c1ccc(NS(=O)(=O)c3ccccc3F)cc1C2=O |c:4| Show InChI InChI=1S/C19H18FN3O3S/c1-19(2)10-21-18-17(24)13-9-12(7-8-15(13)23(18)11-19)22-27(25,26)16-6-4-3-5-14(16)20/h3-9,22H,10-11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	148	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35214 (pyrimidoindolone, 22c) Show SMILES CC1(C)CN=C2N(C1)c1ccc(NS(=O)(=O)c3cccc(c3)C(F)(F)F)cc1C2=O |c:4| Show InChI InChI=1S/C20H18F3N3O3S/c1-19(2)10-24-18-17(27)15-9-13(6-7-16(15)26(18)11-19)25-30(28,29)14-5-3-4-12(8-14)20(21,22)23/h3-9,25H,10-11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	191	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35215 (pyrimidoindolone, 22d) Show SMILES COc1cccc(c1)S(=O)(=O)Nc1ccc2N3CC(C)(C)CN=C3C(=O)c2c1 |c:23| Show InChI InChI=1S/C20H21N3O4S/c1-20(2)11-21-19-18(24)16-9-13(7-8-17(16)23(19)12-20)22-28(25,26)15-6-4-5-14(10-15)27-3/h4-10,22H,11-12H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35212 (pyrimidoindolone, 22a) Show SMILES CC1(C)CN=C2N(C1)c1ccc(NS(=O)(=O)c3ccccc3)cc1C2=O |c:4| Show InChI InChI=1S/C19H19N3O3S/c1-19(2)11-20-18-17(23)15-10-13(8-9-16(15)22(18)12-19)21-26(24,25)14-6-4-3-5-7-14/h3-10,21H,11-12H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	364	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35216 (pyrimidoindolone, 22e) Show SMILES CC1(C)CN=C2N(C1)c1ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc1C2=O |c:4| Show InChI InChI=1S/C19H18ClN3O3S/c1-19(2)10-21-18-17(24)15-9-13(5-8-16(15)23(18)11-19)22-27(25,26)14-6-3-12(20)4-7-14/h3-9,22H,10-11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.34E+3	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35217 (pyrimidoindolone, 22f) Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2N3CC(C)(C)CN=C3C(=O)c2c1 |c:23| Show InChI InChI=1S/C20H21N3O4S/c1-20(2)11-21-19-18(24)16-10-13(4-9-17(16)23(19)12-20)22-28(25,26)15-7-5-14(27-3)6-8-15/h4-10,22H,11-12H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35219 (pyrimidoindolone, 22h) Show SMILES CC1(C)CN=C2N(C1)c1ccc(NS(=O)(=O)c3ccc(F)cc3)cc1C2=O |c:4| Show InChI InChI=1S/C19H18FN3O3S/c1-19(2)10-21-18-17(24)15-9-13(5-8-16(15)23(18)11-19)22-27(25,26)14-6-3-12(20)4-7-14/h3-9,22H,10-11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.39E+3	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35218 (pyrimidoindolone, 22g) Show SMILES CC1(C)CN=C2N(C1)c1ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc1C2=O |c:4| Show InChI InChI=1S/C20H18F3N3O4S/c1-19(2)10-24-18-17(27)15-9-12(3-8-16(15)26(18)11-19)25-31(28,29)14-6-4-13(5-7-14)30-20(21,22)23/h3-9,25H,10-11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.52E+3	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35211 (pyrimidoindolone, 19b) Show SMILES COC[C@@H]1CCCN1C(=O)c1ccc2N3CC(C)(C)CN=C3C(=O)c2c1 |r,c:21| Show InChI InChI=1S/C20H25N3O3/c1-20(2)11-21-18-17(24)15-9-13(6-7-16(15)23(18)12-20)19(25)22-8-4-5-14(22)10-26-3/h6-7,9,14H,4-5,8,10-12H2,1-3H3/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM35210 (pyrimidoindolone, 19a) Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)C(=O)N1CCC[C@H]1COc1ccccc1 |r,c:4| Show InChI InChI=1S/C25H27N3O3/c1-25(2)15-26-23-22(29)20-13-17(10-11-21(20)28(23)16-25)24(30)27-12-6-7-18(27)14-31-19-8-4-3-5-9-19/h3-5,8-11,13,18H,6-7,12,14-16H2,1-2H3/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.2	23
Wyeth Research					Assay Description Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...				Bioorg Med Chem 17: 7755-68 (2009) Article DOI: 10.1016/j.bmc.2009.09.036 BindingDB Entry DOI: 10.7270/Q2BG2M9S
					More data for this Ligand-Target Pair