Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50015282   

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
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153810 ((S)-11-Benzyl-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(Cc4ccccc4)c3Cn1c2=O Show InChI InChI=1S/C27H22N2O4/c1-2-27(32)21-13-23-24-19(14-29(23)25(30)20(21)15-33-26(27)31)18(12-16-8-4-3-5-9-16)17-10-6-7-11-22(17)28-24/h3-11,13,32H,2,12,14-15H2,1H3/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	4.56E+3	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153814 (7-ethyl-7-hydroxy-14-(4-methylphenyl)-(7S)-7,8,11,...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(c3Cn1c2=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C27H19ClN2O6/c1-2-27(33)18-8-20-24-16(10-30(20)25(31)17(18)11-34-26(27)32)23(13-3-5-14(28)6-4-13)15-7-21-22(36-12-35-21)9-19(15)29-24/h3-9,33H,2,10-12H2,1H3/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.16E+3	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50008923 ((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O |r| Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	350	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153815 (14-cyclohexyl-7-ethyl-7-hydroxy-(7S)-7,8,11,13-tet...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(C4CCCCC4)c3Cn1c2=O Show InChI InChI=1S/C27H26N2O6/c1-2-27(32)18-9-20-24-16(11-29(20)25(30)17(18)12-33-26(27)31)23(14-6-4-3-5-7-14)15-8-21-22(35-13-34-21)10-19(15)28-24/h8-10,14,32H,2-7,11-13H2,1H3/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153808 ((S)-11-tert-Butyl-4-ethyl-4-hydroxy-1,12-dihydro-4...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(c3Cn1c2=O)C(C)(C)C Show InChI InChI=1S/C24H24N2O4/c1-5-24(29)16-10-18-20-14(11-26(18)21(27)15(16)12-30-22(24)28)19(23(2,3)4)13-8-6-7-9-17(13)25-20/h6-10,29H,5,11-12H2,1-4H3/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	240	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153817 (7-ethyl-7-hydroxy-14-phenyl-(7S)-7,8,11,13-tetrahy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(c3Cn1c2=O)-c1ccccc1 Show InChI InChI=1S/C27H20N2O6/c1-2-27(32)18-9-20-24-16(11-29(20)25(30)17(18)12-33-26(27)31)23(14-6-4-3-5-7-14)15-8-21-22(35-13-34-21)10-19(15)28-24/h3-10,32H,2,11-13H2,1H3/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	150	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153818 (7-ethyl-7-hydroxy-14-(4-methylphenyl)-(7S)-7,8,11,...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(c3Cn1c2=O)-c1ccc(C)cc1 Show InChI InChI=1S/C28H22N2O6/c1-3-28(33)19-9-21-25-17(11-30(21)26(31)18(19)12-34-27(28)32)24(15-6-4-14(2)5-7-15)16-8-22-23(36-13-35-22)10-20(16)29-25/h4-10,33H,3,11-13H2,1-2H3/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.04E+3	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153807 ((S)-4-Ethyl-4-hydroxy-11-isobutyl-1,12-dihydro-4H-...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC(C)C)c3Cn1c2=O Show InChI InChI=1S/C24H24N2O4/c1-4-24(29)18-10-20-21-16(11-26(20)22(27)17(18)12-30-23(24)28)15(9-13(2)3)14-7-5-6-8-19(14)25-21/h5-8,10,13,29H,4,9,11-12H2,1-3H3/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	450	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153816 (14-benzyl-7-ethyl-7-hydroxy-(7S)-7,8,11,13-tetrahy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(Cc4ccccc4)c3Cn1c2=O Show InChI InChI=1S/C28H22N2O6/c1-2-28(33)20-10-22-25-18(12-30(22)26(31)19(20)13-34-27(28)32)16(8-15-6-4-3-5-7-15)17-9-23-24(36-14-35-23)11-21(17)29-25/h3-7,9-11,33H,2,8,12-14H2,1H3/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.95E+3	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50092821 ((R)-4-Ethyl-4-methyl-1,4a,12,13a-tetrahydro-4H-2-o...) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccccc12 Show InChI InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	320	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153809 (7-ethyl-7-hydroxy-14-(4-trifluoromethylphenyl)-(7S...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(c3Cn1c2=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C28H19F3N2O6/c1-2-27(36)18-8-20-24-16(10-33(20)25(34)17(18)11-37-26(27)35)23(13-3-5-14(6-4-13)28(29,30)31)15-7-21-22(39-12-38-21)9-19(15)32-24/h3-9,36H,2,10-12H2,1H3/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	160	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153813 (7-ethyl-14-(4-fluorophenyl)-7-hydroxy-(7S)-7,8,11,...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(c3Cn1c2=O)-c1ccc(F)cc1 Show InChI InChI=1S/C27H19FN2O6/c1-2-27(33)18-8-20-24-16(10-30(20)25(31)17(18)11-34-26(27)32)23(13-3-5-14(28)6-4-13)15-7-21-22(36-12-35-21)9-19(15)29-24/h3-9,33H,2,10-12H2,1H3/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.39E+3	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50036133 (7-ethyl-7-hydroxy-(7S)-7,8,11,13-tetrahydro-10H-[1...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4cc3Cn1c2=O Show InChI InChI=1S/C21H16N2O6/c1-2-21(26)13-5-15-18-11(7-23(15)19(24)12(13)8-27-20(21)25)3-10-4-16-17(29-9-28-16)6-14(10)22-18/h3-6,26H,2,7-9H2,1H3/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	50	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153819 ((S)-11-Butyl-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-o...) Show SMILES CCCCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccccc12 Show InChI InChI=1S/C24H24N2O4/c1-3-5-8-14-15-9-6-7-10-19(15)25-21-16(14)12-26-20(21)11-18-17(22(26)27)13-30-23(28)24(18,29)4-2/h6-7,9-11,29H,3-5,8,12-13H2,1-2H3/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153811 (14-cyclopentyl-7-ethyl-7-hydroxy-(7S)-7,8,11,13-te...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(C4CCCC4)c3Cn1c2=O Show InChI InChI=1S/C26H24N2O6/c1-2-26(31)17-8-19-23-15(10-28(19)24(29)16(17)11-32-25(26)30)22(13-5-3-4-6-13)14-7-20-21(34-12-33-20)9-18(14)27-23/h7-9,13,31H,2-6,10-12H2,1H3/t26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	190	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50153812 (7,14-diethyl-7-hydroxy-(7S)-7,8,11,13-tetrahydro-1...) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cc3OCOc3cc12 Show InChI InChI=1S/C23H20N2O6/c1-3-11-12-5-18-19(31-10-30-18)7-16(12)24-20-13(11)8-25-17(20)6-15-14(21(25)26)9-29-22(27)23(15,28)4-2/h5-7,28H,3-4,8-10H2,1-2H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	270	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Effective concentration against DNA topoisomerase I				Bioorg Med Chem Lett 14: 5377-81 (2004) Article DOI: 10.1016/j.bmcl.2004.08.010 BindingDB Entry DOI: 10.7270/Q2D799WJ
					More data for this Ligand-Target Pair