Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 3288   

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))	BDBM30407 (5-hydroxy- 3(2H)-pyridazinone, 2 | BMCL185002 Comp...) Show SMILES CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O |t:17| Show InChI InChI=1S/C21H23N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,24,27H,8-9H2,1-3H3,(H,22,25)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	<10	n/a	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: 5002-5 (2008) Article DOI: 10.1016/j.bmcl.2008.08.017 BindingDB Entry DOI: 10.7270/Q2XW4H5X
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	11	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: 5002-5 (2008) Article DOI: 10.1016/j.bmcl.2008.08.017 BindingDB Entry DOI: 10.7270/Q2XW4H5X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30418 (BMCL185002 Compound 3a | BMCL19451 Compound 2 | py...) Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)c1c(O)c2cccn2n(Cc2ccc(F)cc2)c1=O |c:9| Show InChI InChI=1S/C22H18FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h2-11,25,29H,12H2,1H3,(H,24,26)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	<10	n/a	12	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: 5002-5 (2008) Article DOI: 10.1016/j.bmcl.2008.08.017 BindingDB Entry DOI: 10.7270/Q2XW4H5X
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30450 (hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 4a) Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)C1C(=O)C2CCCN2N(Cc2ccc(F)cc2)C1=O |c:9| Show InChI InChI=1S/C22H22FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h4-9,11,17,19,25H,2-3,10,12H2,1H3,(H,24,26)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	<10	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: 5002-5 (2008) Article DOI: 10.1016/j.bmcl.2008.08.017 BindingDB Entry DOI: 10.7270/Q2XW4H5X
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30452 (Hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 3 | hexah...) Show SMILES CC(C)(C)CCN1N2CCCC2C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O |t:16| Show InChI InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,17,23H,5-6,9-11H2,1-4H3,(H,22,24)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	<10	n/a	34	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: 5002-5 (2008) Article DOI: 10.1016/j.bmcl.2008.08.017 BindingDB Entry DOI: 10.7270/Q2XW4H5X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30451 (hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 4b) Show SMILES CC(C)CCN1N2CCCC2C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O |t:15| Show InChI InChI=1S/C20H27N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h6-7,11-12,15,17,22H,4-5,8-10H2,1-3H3,(H,21,23)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	160	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: 5002-5 (2008) Article DOI: 10.1016/j.bmcl.2008.08.017 BindingDB Entry DOI: 10.7270/Q2XW4H5X
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30456 (hexahydro-1H-pyrido[1,2-b]pyridazin-2-one, 4g) Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)C1C(=O)C2CCCCN2N(Cc2ccc(F)cc2)C1=O |c:9| Show InChI InChI=1S/C23H24FN5O6S2/c1-36(32,33)26-16-9-10-17-19(12-16)37(34,35)27-22(25-17)20-21(30)18-4-2-3-11-28(18)29(23(20)31)13-14-5-7-15(24)8-6-14/h5-10,12,18,20,26H,2-4,11,13H2,1H3,(H,25,27)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	300	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: 5002-5 (2008) Article DOI: 10.1016/j.bmcl.2008.08.017 BindingDB Entry DOI: 10.7270/Q2XW4H5X
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30455 (hexahydro-1H-pyrido[1,2-b]pyridazin-2-one, 4f) Show SMILES CC(C)(C)CCN1N2CCCCC2C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |t:20| Show InChI InChI=1S/C22H31N5O6S2/c1-22(2,3)10-12-27-21(29)18(19(28)16-7-5-6-11-26(16)27)20-23-15-9-8-14(24-34(4,30)31)13-17(15)35(32,33)25-20/h8-9,13,16,18,24H,5-7,10-12H2,1-4H3,(H,23,25)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	41	n/a	110	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: 5002-5 (2008) Article DOI: 10.1016/j.bmcl.2008.08.017 BindingDB Entry DOI: 10.7270/Q2XW4H5X
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30453 (hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 4d) Show SMILES CN(c1ccc2N=C(NS(=O)(=O)c2c1)C1C(=O)C2CCCN2N(CCC(C)(C)C)C1=O)S(C)(=O)=O |c:6| Show InChI InChI=1S/C22H31N5O6S2/c1-22(2,3)10-12-27-21(29)18(19(28)16-7-6-11-26(16)27)20-23-15-9-8-14(25(4)34(5,30)31)13-17(15)35(32,33)24-20/h8-9,13,16,18H,6-7,10-12H2,1-5H3,(H,23,24)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	160	n/a	3.60E+3	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: 5002-5 (2008) Article DOI: 10.1016/j.bmcl.2008.08.017 BindingDB Entry DOI: 10.7270/Q2XW4H5X
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM30454 (hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 4e) Show SMILES CC(C)(C)CCN1N2CCCC2(C)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |t:20| Show InChI InChI=1S/C22H31N5O6S2/c1-21(2,3)10-12-26-20(29)17(18(28)22(4)9-6-11-27(22)26)19-23-15-8-7-14(24-34(5,30)31)13-16(15)35(32,33)25-19/h7-8,13,17,24H,6,9-12H2,1-5H3,(H,23,25)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	180	n/a	1.10E+3	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: 5002-5 (2008) Article DOI: 10.1016/j.bmcl.2008.08.017 BindingDB Entry DOI: 10.7270/Q2XW4H5X
					More data for this Ligand-Target Pair