Identical Ligands in BindingDB

Found 7 hits Enzyme Inhibition Constant Data   

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   (561/561 = 100%)† (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35554 (thiophene scaffold, 21) Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)| Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	9	n/a	n/a	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 [2420-2989,M2833T,R2963Q]   (559/561 > 99%)† (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35554 (thiophene scaffold, 21) Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)| Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	16	n/a	n/a	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 [2420-2989,P2914A,R2963Q]   (559/561 > 99%)† (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35554 (thiophene scaffold, 21) Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)| Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	40	n/a	n/a	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 [2420-2989,R2920E,R2963Q]   (559/561 > 99%)† (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35554 (thiophene scaffold, 21) Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)| Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	100	n/a	n/a	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 [2420-2989,M2842K,R2963Q]   (559/561 > 99%)† (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35554 (thiophene scaffold, 21) Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)| Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	>500	n/a	n/a	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   (497/561 = 89%)† (Hepatitis C virus (HCV))	BDBM50139678 (3-[Isopropyl-(4-methyl-cyclohexanecarbonyl)-amino]...) Show SMILES CC(C)N(C(=O)C1CCC(C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |(6.22,3.55,;5.82,2.07,;7.32,1.67,;4.33,1.66,;3.25,2.75,;3.64,4.24,;1.76,2.35,;.5,1.93,;-1.14,2.55,;-1.91,1.19,;-1.91,-.35,;-.72,1.61,;1,1,;3.95,.16,;2.52,-.4,;2.6,-1.92,;4.1,-2.32,;4.94,-1.04,;6.47,-.94,;7.32,-2.23,;7.16,.44,;1.41,-2.9,;1.67,-4.42,;.48,-5.4,;-.97,-4.84,;-1.21,-3.32,;-.02,-2.36,)| Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem Inc Curated by ChEMBL					Assay Description In vitro inhibition of Hepatitis C polymerase.				Bioorg Med Chem Lett 14: 797-800 (2004) BindingDB Entry DOI: 10.7270/Q2K35T2N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein   (497/561 = 89%)† (Hepatitis C virus (HCV))	BDBM50139678 (3-[Isopropyl-(4-methyl-cyclohexanecarbonyl)-amino]...) Show SMILES CC(C)N(C(=O)C1CCC(C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |(6.22,3.55,;5.82,2.07,;7.32,1.67,;4.33,1.66,;3.25,2.75,;3.64,4.24,;1.76,2.35,;.5,1.93,;-1.14,2.55,;-1.91,1.19,;-1.91,-.35,;-.72,1.61,;1,1,;3.95,.16,;2.52,-.4,;2.6,-1.92,;4.1,-2.32,;4.94,-1.04,;6.47,-.94,;7.32,-2.23,;7.16,.44,;1.41,-2.9,;1.67,-4.42,;.48,-5.4,;-.97,-4.84,;-1.21,-3.32,;-.02,-2.36,)| Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem Inc Curated by ChEMBL					Assay Description In vitro inhibition of Hepatitis C polymerase.				Bioorg Med Chem Lett 14: 797-800 (2004) BindingDB Entry DOI: 10.7270/Q2K35T2N
					More data for this Ligand-Target Pair				3D Structure (crystal)

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