Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50017420   

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
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181954 ((S)-5-tert-butyl-1-(3,3-dimethyl-butyl)-3-(1,1-dio...) Show SMILES CC(C)(C)CCN1[C@H](C(=O)C(C1=O)C1=Nc2ccccc2S(=O)(=O)N1)C(C)(C)C |t:14| Show InChI InChI=1S/C21H29N3O4S/c1-20(2,3)11-12-24-17(21(4,5)6)16(25)15(19(24)26)18-22-13-9-7-8-10-14(13)29(27,28)23-18/h7-10,15,17H,11-12H2,1-6H3,(H,22,23)/t15?,17-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181957 ((S)-5-tert-butyl-3-(1,1-dioxo-1,4-dihydro-1-benzo[...) Show SMILES CC(C)CCN1[C@H](C(=O)C(C1=O)C1=Nc2ccccc2S(=O)(=O)N1)C(C)(C)C |t:13| Show InChI InChI=1S/C20H27N3O4S/c1-12(2)10-11-23-17(20(3,4)5)16(24)15(19(23)25)18-21-13-8-6-7-9-14(13)28(26,27)22-18/h6-9,12,15,17H,10-11H2,1-5H3,(H,21,22)/t15?,17-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD 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
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181956 ((S)-1-benzyl-5-tert-butyl-3-(1,1-dioxo-1,4-dihydro...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccccc2)C(=O)C(C1=O)C1=Nc2ccccc2S(=O)(=O)N1 |t:20| Show InChI InChI=1S/C22H23N3O4S/c1-22(2,3)19-18(26)17(21(27)25(19)13-14-9-5-4-6-10-14)20-23-15-11-7-8-12-16(15)30(28,29)24-20/h4-12,17,19H,13H2,1-3H3,(H,23,24)/t17?,19-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181955 ((S)-5-tert-butyl-3-(1,1-dioxo-1,4-dihydro-1-benzo[...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccccc2S(=O)(=O)N1 |t:21| Show InChI InChI=1S/C22H22FN3O4S/c1-22(2,3)19-18(27)17(21(28)26(19)12-13-8-10-14(23)11-9-13)20-24-15-6-4-5-7-16(15)31(29,30)25-20/h4-11,17,19H,12H2,1-3H3,(H,24,25)/t17?,19-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD 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
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181958 ((S)-1-benzyl-5-sec-butyl-3-(1,1-dioxo-1,4-dihydro-...) Show SMILES CCC(C)[C@@H]1N(Cc2ccccc2)C(=O)C(C1=O)C1=Nc2ccccc2S(=O)(=O)N1 |t:20| Show InChI InChI=1S/C22H23N3O4S/c1-3-14(2)19-20(26)18(22(27)25(19)13-15-9-5-4-6-10-15)21-23-16-11-7-8-12-17(16)30(28,29)24-21/h4-12,14,18-19H,3,13H2,1-2H3,(H,23,24)/t14?,18?,19-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	88	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181964 ((S)-3-(1,1-dioxo-1,4-dihydro-1-benzo[1,2,4]thiadia...) Show SMILES CC(C)CCN1[C@@H](C(C)C)C(=O)C(C1=O)C1=Nc2ccccc2S(=O)(=O)N1 |t:16| Show InChI InChI=1S/C19H25N3O4S/c1-11(2)9-10-22-16(12(3)4)17(23)15(19(22)24)18-20-13-7-5-6-8-14(13)27(25,26)21-18/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,20,21)/t15?,16-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	147	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM30406 (CHEMBL176058 | benzo[1,2,4]thiadiazine-1,1-dioxide...) Show SMILES CC(C)CCn1c2ccccc2c(O)c(C2=Nc3ccccc3S(=O)(=O)N2)c1=O |t:16| Show InChI InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181961 ((S)-5-cyclohexyl-1-(3,3-dimethyl-butyl)-3-(1,1-dio...) Show SMILES CC(C)(C)CCN1[C@@H](C2CCCCC2)C(=O)C(C1=O)C1=Nc2ccccc2S(=O)(=O)N1 |t:21| Show InChI InChI=1S/C23H31N3O4S/c1-23(2,3)13-14-26-19(15-9-5-4-6-10-15)20(27)18(22(26)28)21-24-16-11-7-8-12-17(16)31(29,30)25-21/h7-8,11-12,15,18-19H,4-6,9-10,13-14H2,1-3H3,(H,24,25)/t18?,19-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	486	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181962 ((S)-5-tert-butyl-1-(2-cyclopropyl-ethyl)-3-(1,1-di...) Show SMILES CC(C)(C)[C@@H]1N(CCC2CC2)C(=O)C(C1=O)C1=Nc2ccccc2S(=O)(=O)N1 |t:18| Show InChI InChI=1S/C20H25N3O4S/c1-20(2,3)17-16(24)15(19(25)23(17)11-10-12-8-9-12)18-21-13-6-4-5-7-14(13)28(26,27)22-18/h4-7,12,15,17H,8-11H2,1-3H3,(H,21,22)/t15?,17-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181960 ((S)-1-(3,3-dimethyl-butyl)-3-(1,1-dioxo-1,4-dihydr...) Show SMILES CC(C)(C)CCN1[C@H](C(=O)C(C1=O)C1=Nc2ccccc2S(=O)(=O)N1)c1ccc(F)cc1 |t:14| Show InChI InChI=1S/C23H24FN3O4S/c1-23(2,3)12-13-27-19(14-8-10-15(24)11-9-14)20(28)18(22(27)29)21-25-16-6-4-5-7-17(16)32(30,31)26-21/h4-11,18-19H,12-13H2,1-3H3,(H,25,26)/t18?,19-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>748	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181965 ((S)-3-(1,1-dioxo-1,4-dihydro-1-benzo[1,2,4]thiadia...) Show SMILES Fc1ccc(CN2[C@@H](Cc3cccnc3)C(=O)C(C2=O)C2=Nc3ccccc3S(=O)(=O)N2)cc1 |t:22| Show InChI InChI=1S/C24H19FN4O4S/c25-17-9-7-15(8-10-17)14-29-19(12-16-4-3-11-26-13-16)22(30)21(24(29)31)23-27-18-5-1-2-6-20(18)34(32,33)28-23/h1-11,13,19,21H,12,14H2,(H,27,28)/t19-,21?/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.47E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181959 ((S)-5-benzyl-3-(1,1-dioxo-1,4-dihydro-1-benzo[1,2,...) Show SMILES CC(C)CCN1[C@@H](Cc2ccccc2)C(=O)C(C1=O)C1=Nc2ccccc2S(=O)(=O)N1 |t:21| Show InChI InChI=1S/C23H25N3O4S/c1-15(2)12-13-26-18(14-16-8-4-3-5-9-16)21(27)20(23(26)28)22-24-17-10-6-7-11-19(17)31(29,30)25-22/h3-11,15,18,20H,12-14H2,1-2H3,(H,24,25)/t18-,20?/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.57E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50181963 ((S)-5-tert-butyl-3-(1,1-dioxo-1,4-dihydro-1-benzo[...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccccn2)C(=O)C(C1=O)C1=Nc2ccccc2S(=O)(=O)N1 |t:20| Show InChI InChI=1S/C21H22N4O4S/c1-21(2,3)18-17(26)16(20(27)25(18)12-13-8-6-7-11-22-13)19-23-14-9-4-5-10-15(14)30(28,29)24-19/h4-11,16,18H,12H2,1-3H3,(H,23,24)/t16?,18-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA dependent RNA polymerase				Bioorg Med Chem Lett 16: 2205-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.034 BindingDB Entry DOI: 10.7270/Q26T0M6W
					More data for this Ligand-Target Pair