Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 3488   

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))	BDBM35570 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 19) Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(C1=O)c23 Show InChI InChI=1S/C30H26BrN3O2/c31-21-8-4-9-23(18-21)34-29(35)25-11-5-10-24-27(13-12-26(28(24)25)30(34)36)32-22-14-16-33(17-15-22)19-20-6-2-1-3-7-20/h1-13,18,22,32H,14-17,19H2	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<14	n/a	2.20E+3	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35563 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 12) Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Cl)c1 Show InChI InChI=1S/C20H15ClN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	3.80E+3	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35553 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 1) Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1 Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	20	n/a	7.10E+3	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35569 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 18) Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCNCC4)ccc(C1=O)c23 Show InChI InChI=1S/C23H20BrN3O2/c24-14-3-1-4-16(13-14)27-22(28)18-6-2-5-17-20(26-15-9-11-25-12-10-15)8-7-19(21(17)18)23(27)29/h1-8,13,15,25-26H,9-12H2	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	1.90E+3	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35571 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 20 | cis-i...) Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1 |r,wU:6.9,3.2,(-10.33,5.5,;-8.99,6.27,;-8.99,7.81,;-7.66,5.5,;-7.66,3.95,;-6.33,3.18,;-4.99,3.95,;-4.99,5.5,;-6.33,6.27,;-3.66,3.18,;-2.33,3.95,;-2.33,5.5,;-.99,6.27,;.34,5.5,;1.68,6.27,;1.68,7.81,;3.01,5.5,;3.01,3.95,;4.34,3.18,;1.68,3.18,;1.68,1.64,;.34,.87,;-.99,1.64,;-.99,3.18,;.34,3.95,;4.34,6.27,;4.34,7.81,;5.68,8.58,;7.01,7.81,;7.01,6.27,;8.34,5.5,;5.68,5.49,)| Show InChI InChI=1S/C25H21BrN2O4/c26-15-3-1-4-17(13-15)28-23(29)19-6-2-5-18-21(12-11-20(22(18)19)24(28)30)27-16-9-7-14(8-10-16)25(31)32/h1-6,11-14,16,27H,7-10H2,(H,31,32)/t14-,16+	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	n/a	3.80E+3	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35567 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 16) Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCCCC4)ccc(C1=O)c23 Show InChI InChI=1S/C24H21BrN2O2/c25-15-6-4-9-17(14-15)27-23(28)19-11-5-10-18-21(26-16-7-2-1-3-8-16)13-12-20(22(18)19)24(27)29/h4-6,9-14,16,26H,1-3,7-8H2	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	66	n/a	>5.00E+4	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35568 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 17) Show SMILES CNCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1 Show InChI InChI=1S/C21H18BrN3O2/c1-23-10-11-24-18-9-8-17-19-15(18)6-3-7-16(19)20(26)25(21(17)27)14-5-2-4-13(22)12-14/h2-9,12,23-24H,10-11H2,1H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	2.00E+3	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35566 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 15) Show SMILES CC(C)CNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1 Show InChI InChI=1S/C22H19BrN2O2/c1-13(2)12-24-19-10-9-18-20-16(19)7-4-8-17(20)21(26)25(22(18)27)15-6-3-5-14(23)11-15/h3-11,13,24H,12H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	1.10E+4	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)	BDBM35553 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 1) Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1 Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	180	n/a	1.10E+4	n/a	n/a	n/a	n/a
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35564 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 13) Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(F)c1 Show InChI InChI=1S/C20H15FN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	>5.00E+4	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35565 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 14) Show SMILES NS(=O)(=O)c1cccc(c1)N1C(=O)c2cccc3c(NCCO)ccc(C1=O)c23 Show InChI InChI=1S/C20H17N3O5S/c21-29(27,28)13-4-1-3-12(11-13)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2,(H2,21,27,28)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+3	n/a	>5.00E+4	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair