Compile Data Set for Download or QSAR

Found 98 hits with Last Name = 'mosyak' and Initial = 'l'   

Target/Host (Institution)	Ligand	Target/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	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
Estrogen receptor (Homo sapiens (Human))	BDBM50157485 (4-[1-isopropyl-7-(trifluoromethyl)-1H-indazol-3-yl...) Show SMILES CC(C)n1nc(-c2ccc(O)cc2)c2cccc(c12)C(F)(F)F Show InChI InChI=1S/C17H15F3N2O/c1-10(2)22-16-13(4-3-5-14(16)17(18,19)20)15(21-22)11-6-8-12(23)9-7-11/h3-10,23H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50378568 (CHEMBL1163016) Show SMILES CC1(C)CC(CC(C)(C)N1[O])NC(=O)c1cccc(c1)-c1cc2nccc(Nc3cccc(O)c3)n2n1 |^1:10| Show InChI InChI=1S/C28H31N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35H,16-17H2,1-4H3,(H,31,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of KDR				J Med Chem 53: 1238-49 (2010) Article DOI: 10.1021/jm901525b BindingDB Entry DOI: 10.7270/Q2QJ7J72
					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
Proto-oncogene tyrosine-protein kinase Src (Homo sapiens (Human))	BDBM50378568 (CHEMBL1163016) Show SMILES CC1(C)CC(CC(C)(C)N1[O])NC(=O)c1cccc(c1)-c1cc2nccc(Nc3cccc(O)c3)n2n1 |^1:10| Show InChI InChI=1S/C28H31N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35H,16-17H2,1-4H3,(H,31,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of src kinase				J Med Chem 53: 1238-49 (2010) Article DOI: 10.1021/jm901525b BindingDB Entry DOI: 10.7270/Q2QJ7J72
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Fyn (Homo sapiens (Human))	BDBM50378568 (CHEMBL1163016) Show SMILES CC1(C)CC(CC(C)(C)N1[O])NC(=O)c1cccc(c1)-c1cc2nccc(Nc3cccc(O)c3)n2n1 |^1:10| Show InChI InChI=1S/C28H31N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35H,16-17H2,1-4H3,(H,31,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of Fyn				J Med Chem 53: 1238-49 (2010) Article DOI: 10.1021/jm901525b BindingDB Entry DOI: 10.7270/Q2QJ7J72
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50378568 (CHEMBL1163016) Show SMILES CC1(C)CC(CC(C)(C)N1[O])NC(=O)c1cccc(c1)-c1cc2nccc(Nc3cccc(O)c3)n2n1 |^1:10| Show InChI InChI=1S/C28H31N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35H,16-17H2,1-4H3,(H,31,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of Abl 1				J Med Chem 53: 1238-49 (2010) Article DOI: 10.1021/jm901525b BindingDB Entry DOI: 10.7270/Q2QJ7J72
					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
Estrogen receptor (Homo sapiens (Human))	BDBM50157496 (4-[1-(2,5-dichlorophenyl)-6-hydroxy-1H-indazol-3-y...) Show SMILES Oc1ccc(-c2nn(-c3cc(Cl)ccc3Cl)c3cc(O)ccc23)c(O)c1 Show InChI InChI=1S/C19H12Cl2N2O3/c20-10-1-6-15(21)17(7-10)23-16-8-11(24)2-4-13(16)19(22-23)14-5-3-12(25)9-18(14)26/h1-9,24-26H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair
Tyrosine-protein kinase HCK (Homo sapiens (Human))	BDBM50378568 (CHEMBL1163016) Show SMILES CC1(C)CC(CC(C)(C)N1[O])NC(=O)c1cccc(c1)-c1cc2nccc(Nc3cccc(O)c3)n2n1 |^1:10| Show InChI InChI=1S/C28H31N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35H,16-17H2,1-4H3,(H,31,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of Hck				J Med Chem 53: 1238-49 (2010) Article DOI: 10.1021/jm901525b BindingDB Entry DOI: 10.7270/Q2QJ7J72
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50157488 (4-(7-chloro-1-cyclopentyl-1H-indazol-3-yl)phenol |...) Show SMILES Oc1ccc(cc1)-c1nn(C2CCCC2)c2c(Cl)cccc12 Show InChI InChI=1S/C18H17ClN2O/c19-16-7-3-6-15-17(12-8-10-14(22)11-9-12)20-21(18(15)16)13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50157483 (4-(1-cyclopentyl-7-fluoro-1H-indazol-3-yl)phenol |...) Show SMILES Oc1ccc(cc1)-c1nn(C2CCCC2)c2c(F)cccc12 Show InChI InChI=1S/C18H17FN2O/c19-16-7-3-6-15-17(12-8-10-14(22)11-9-12)20-21(18(15)16)13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50157501 (4-[1-isopropyl-7-(trifluoromethyl)-1H-indazol-3-yl...) Show SMILES CC(C)n1nc(-c2ccc(O)cc2C)c2cccc(c12)C(F)(F)F Show InChI InChI=1S/C18H17F3N2O/c1-10(2)23-17-14(5-4-6-15(17)18(19,20)21)16(22-23)13-8-7-12(24)9-11(13)3/h4-10,24H,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					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
Mitogen-activated protein kinase kinase kinase kinase 2 (Homo sapiens (Human))	BDBM50378568 (CHEMBL1163016) Show SMILES CC1(C)CC(CC(C)(C)N1[O])NC(=O)c1cccc(c1)-c1cc2nccc(Nc3cccc(O)c3)n2n1 |^1:10| Show InChI InChI=1S/C28H31N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35H,16-17H2,1-4H3,(H,31,36)	MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of GCK				J Med Chem 53: 1238-49 (2010) Article DOI: 10.1021/jm901525b BindingDB Entry DOI: 10.7270/Q2QJ7J72
					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
Estrogen receptor (Homo sapiens (Human))	BDBM50157498 (4-(1-butyl-7-chloro-1H-indazol-3-yl)phenol | CHEMB...) Show SMILES CCCCn1nc(-c2ccc(O)cc2)c2cccc(Cl)c12 Show InChI InChI=1S/C17H17ClN2O/c1-2-3-11-20-17-14(5-4-6-15(17)18)16(19-20)12-7-9-13(21)10-8-12/h4-10,21H,2-3,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					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
Estrogen receptor (Homo sapiens (Human))	BDBM50157491 (4-[1-(2,5-difluorophenyl)-6-hydroxy-1H-indazol-3-y...) Show SMILES Oc1ccc(-c2nn(-c3cc(F)ccc3F)c3cc(O)ccc23)c(O)c1 Show InChI InChI=1S/C19H12F2N2O3/c20-10-1-6-15(21)17(7-10)23-16-8-11(24)2-4-13(16)19(22-23)14-5-3-12(25)9-18(14)26/h1-9,24-26H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50378568 (CHEMBL1163016) Show SMILES CC1(C)CC(CC(C)(C)N1[O])NC(=O)c1cccc(c1)-c1cc2nccc(Nc3cccc(O)c3)n2n1 |^1:10| Show InChI InChI=1S/C28H31N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35H,16-17H2,1-4H3,(H,31,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of LCK by LANCE FRET assay				J Med Chem 53: 1238-49 (2010) Article DOI: 10.1021/jm901525b BindingDB Entry DOI: 10.7270/Q2QJ7J72
					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
Estrogen receptor (Homo sapiens (Human))	BDBM50157504 (4-(7-chloro-1-cyclohexyl-1H-indazol-3-yl)phenol | ...) Show SMILES Oc1ccc(cc1)-c1nn(C2CCCCC2)c2c(Cl)cccc12 Show InChI InChI=1S/C19H19ClN2O/c20-17-8-4-7-16-18(13-9-11-15(23)12-10-13)21-22(19(16)17)14-5-2-1-3-6-14/h4,7-12,14,23H,1-3,5-6H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair
Platelet-derived growth factor receptor alpha (Homo sapiens (Human))	BDBM50378568 (CHEMBL1163016) Show SMILES CC1(C)CC(CC(C)(C)N1[O])NC(=O)c1cccc(c1)-c1cc2nccc(Nc3cccc(O)c3)n2n1 |^1:10| Show InChI InChI=1S/C28H31N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35H,16-17H2,1-4H3,(H,31,36)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of PDGFRalpha				J Med Chem 53: 1238-49 (2010) Article DOI: 10.1021/jm901525b BindingDB Entry DOI: 10.7270/Q2QJ7J72
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50157489 (4-[1-(3-fluorophenyl)-6-hydroxy-1H-indazol-3-yl]be...) Show SMILES Oc1ccc(-c2nn(-c3cccc(F)c3)c3cc(O)ccc23)c(O)c1 Show InChI InChI=1S/C19H13FN2O3/c20-11-2-1-3-12(8-11)22-17-9-13(23)4-6-15(17)19(21-22)16-7-5-14(24)10-18(16)25/h1-10,23-25H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50157503 (4-(7-methyl-1-propyl-1H-indazol-3-yl)phenol | CHEM...) Show SMILES CCCn1nc(-c2ccc(O)cc2)c2cccc(C)c12 Show InChI InChI=1S/C17H18N2O/c1-3-11-19-17-12(2)5-4-6-15(17)16(18-19)13-7-9-14(20)10-8-13/h4-10,20H,3,11H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50157500 (4-[6-hydroxy-1-(4-methylphenyl)-1H-indazol-3-yl]be...) Show SMILES Cc1ccc(cc1)-n1nc(-c2ccc(O)cc2O)c2ccc(O)cc12 Show InChI InChI=1S/C20H16N2O3/c1-12-2-4-13(5-3-12)22-18-10-14(23)6-8-16(18)20(21-22)17-9-7-15(24)11-19(17)25/h2-11,23-25H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					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
Estrogen receptor (Homo sapiens (Human))	BDBM50157486 (4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL | CH...) Show SMILES Oc1ccc(-c2n[nH]c3cc(O)ccc23)c(O)c1 Show InChI InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50157508 (4-[1-(3-chlorophenyl)-6-hydroxy-1H-indazol-3-yl]be...) Show SMILES Oc1ccc(-c2nn(-c3cccc(Cl)c3)c3cc(O)ccc23)c(O)c1 Show InChI InChI=1S/C19H13ClN2O3/c20-11-2-1-3-12(8-11)22-17-9-13(23)4-6-15(17)19(21-22)16-7-5-14(24)10-18(16)25/h1-10,23-25H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50157502 (4-(7-chloro-1-propyl-1H-indazol-3-yl)phenol | CHEM...) Show SMILES CCCn1nc(-c2ccc(O)cc2)c2cccc(Cl)c12 Show InChI InChI=1S/C16H15ClN2O/c1-2-10-19-16-13(4-3-5-14(16)17)15(18-19)11-6-8-12(20)9-7-11/h3-9,20H,2,10H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					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
Estrogen receptor (Homo sapiens (Human))	BDBM50157507 (4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]-3-...) Show SMILES Cc1cc(O)ccc1-c1nn(CC=C)c2c(cccc12)C(F)(F)F Show InChI InChI=1S/C18H15F3N2O/c1-3-9-23-17-14(5-4-6-15(17)18(19,20)21)16(22-23)13-8-7-12(24)10-11(13)2/h3-8,10,24H,1,9H2,2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50157487 (4-(6-hydroxy-1-propyl-1H-indazol-3-yl)benzene-1,3-...) Show SMILES CCCn1nc(-c2ccc(O)cc2O)c2ccc(O)cc12 Show InChI InChI=1S/C16H16N2O3/c1-2-7-18-14-8-10(19)3-5-12(14)16(17-18)13-6-4-11(20)9-15(13)21/h3-6,8-9,19-21H,2,7H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					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
Estrogen receptor (Homo sapiens (Human))	BDBM50157493 (4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]ben...) Show SMILES Oc1ccc(-c2nn(CC=C)c3c(cccc23)C(F)(F)F)c(O)c1 Show InChI InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription				J Med Chem 47: 6435-8 (2004) Article DOI: 10.1021/jm049194+ BindingDB Entry DOI: 10.7270/Q2639P7B
					More data for this Ligand-Target Pair				3D Structure (crystal)

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