Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 3289   

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
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30448 (benzothiazine-containing analog, 3a | pyridazin-3-...) Show SMILES CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:17| Show InChI InChI=1S/C22H24N4O6S3/c1-13(2)8-9-26-22(28)19(21(27)20(24-26)17-5-4-10-33-17)16-12-35(31,32)18-11-14(25-34(3,29)30)6-7-15(18)23-16/h4-7,10-11,13,25,27H,8-9,12H2,1-3H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	<10	n/a	1.10	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30458 (benzothiazine-containing analog, 3b) Show SMILES CCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:19| Show InChI InChI=1S/C24H28N4O6S3/c1-5-24(2,3)10-11-28-23(30)20(22(29)21(26-28)18-7-6-12-35-18)17-14-37(33,34)19-13-15(27-36(4,31)32)8-9-16(19)25-17/h6-9,12-13,27,29H,5,10-11,14H2,1-4H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<10	n/a	2.70	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30466 (benzothiazine-containing analog, 4a) Show SMILES CC(C)(C)CCn1n2cccc2c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:16| Show InChI InChI=1S/C22H26N4O6S2/c1-22(2,3)9-11-26-21(28)19(20(27)17-6-5-10-25(17)26)16-13-34(31,32)18-12-14(24-33(4,29)30)7-8-15(18)23-16/h5-8,10,12,24,27H,9,11,13H2,1-4H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<10	n/a	1.5	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30460 (benzothiazine-containing analog, 3d) Show SMILES CS(=O)(=O)Nc1ccc2N=C(CS(=O)(=O)c2c1)c1c(O)c(nn(CC2CC2)c1=O)-c1cccs1 |c:9| Show InChI InChI=1S/C21H20N4O6S3/c1-33(28,29)24-13-6-7-14-17(9-13)34(30,31)11-15(22-14)18-20(26)19(16-3-2-8-32-16)23-25(21(18)27)10-12-4-5-12/h2-3,6-9,12,24,26H,4-5,10-11H2,1H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	3.5	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30461 (benzothiazine-containing analog, 3e) Show SMILES CS(=O)(=O)Nc1ccc2N=C(CS(=O)(=O)c2c1)c1c(O)c(nn(Cc2ccccc2)c1=O)-c1cccs1 |c:9| Show InChI InChI=1S/C24H20N4O6S3/c1-36(31,32)27-16-9-10-17-20(12-16)37(33,34)14-18(25-17)21-23(29)22(19-8-5-11-35-19)26-28(24(21)30)13-15-6-3-2-4-7-15/h2-12,27,29H,13-14H2,1H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	36	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30467 (benzothiazine-containing analog, 4b) Show SMILES CC(C)CCn1n2cccc2c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:15| Show InChI InChI=1S/C21H24N4O6S2/c1-13(2)8-10-25-21(27)19(20(26)17-5-4-9-24(17)25)16-12-33(30,31)18-11-14(23-32(3,28)29)6-7-15(18)22-16/h4-7,9,11,13,23,26H,8,10,12H2,1-3H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	13	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30459 (benzothiazine-containing analog, 3c) Show SMILES CS(=O)(=O)Nc1ccc2N=C(CS(=O)(=O)c2c1)c1c(O)c(nn(CC2CCCC2)c1=O)-c1cccs1 |c:9| Show InChI InChI=1S/C23H24N4O6S3/c1-35(30,31)26-15-8-9-16-19(11-15)36(32,33)13-17(24-16)20-22(28)21(18-7-4-10-34-18)25-27(23(20)29)12-14-5-2-3-6-14/h4,7-11,14,26,28H,2-3,5-6,12-13H2,1H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	15	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30462 (benzothiazine-containing analog, 3f) Show SMILES CC(C)CCn1nc(c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O)-c1ccccc1 |t:11| Show InChI InChI=1S/C24H26N4O6S2/c1-15(2)11-12-28-24(30)21(23(29)22(26-28)16-7-5-4-6-8-16)19-14-36(33,34)20-13-17(27-35(3,31)32)9-10-18(20)25-19/h4-10,13,15,27,29H,11-12,14H2,1-3H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	190	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30468 (benzothiazine-containing analog, 4c) Show SMILES CC(C)CCn1n2cccc2c(O)c(C2=Nc3ccc(cc3S(=O)(=O)C2)N(C)S(C)(=O)=O)c1=O |t:15| Show InChI InChI=1S/C22H26N4O6S2/c1-14(2)9-11-26-22(28)20(21(27)18-6-5-10-25(18)26)17-13-34(31,32)19-12-15(7-8-16(19)23-17)24(3)33(4,29)30/h5-8,10,12,14,27H,9,11,13H2,1-4H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	440	n/a	940	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30463 (benzothiazine-containing analog, 3g) Show SMILES Cc1ccc(s1)-c1nn(Cc2ccccc2)c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1O |t:21| Show InChI InChI=1S/C25H22N4O6S3/c1-15-8-11-20(36-15)23-24(30)22(25(31)29(27-23)13-16-6-4-3-5-7-16)19-14-38(34,35)21-12-17(28-37(2,32)33)9-10-18(21)26-19/h3-12,28,30H,13-14H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30464 (benzothiazine-containing analog, 3h) Show SMILES CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(cc3S(=O)(=O)C2)N(C)S(C)(=O)=O)c1=O |t:17| Show InChI InChI=1S/C23H26N4O6S3/c1-14(2)9-10-27-23(29)20(22(28)21(25-27)18-6-5-11-34-18)17-13-36(32,33)19-12-15(7-8-16(19)24-17)26(3)35(4,30)31/h5-8,11-12,14,28H,9-10,13H2,1-4H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30465 (benzothiazine-containing analog, 3i) Show SMILES CN(c1ccc2N=C(CS(=O)(=O)c2c1)c1c(O)c(nn(Cc2ccccc2)c1=O)-c1ccc(C)s1)S(C)(=O)=O |c:6| Show InChI InChI=1S/C26H24N4O6S3/c1-16-9-12-21(37-16)24-25(31)23(26(32)30(28-24)14-17-7-5-4-6-8-17)20-15-39(35,36)22-13-18(10-11-19(22)27-20)29(2)38(3,33)34/h4-13,31H,14-15H2,1-3H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	7.5	28
Anadys Pharmaceuticals					Assay Description Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...				Bioorg Med Chem Lett 18: 4628-32 (2008) Article DOI: 10.1016/j.bmcl.2008.07.014 BindingDB Entry DOI: 10.7270/Q2T43RFH
					More data for this Ligand-Target Pair