Marvin 2D Structure

Wt: 456.2 BDBM50183494

Wt: 539.1 BDBM50332459

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 hits in this display   

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)	BDBM50332459 (((2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)...) Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O |r| Show InChI InChI=1S/C11H17FN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	99	n/a	n/a	n/a	n/a	n/a	n/a
Janssen BioPharma, Inc. Curated by ChEMBL					Assay Description Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into R...				J Med Chem 63: 10380-10395 (2020) Article DOI: 10.1021/acs.jmedchem.0c00935 BindingDB Entry DOI: 10.7270/Q2TM7FP8
					More data for this Ligand-Target Pair
NS5B (Hepatitis C virus)	BDBM50183494 (2-[3-({[(2,6-dichlorobenzyl)oxy]carbonyl}amino)-2-...) Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)OCc1c(Cl)cccc1Cl Show InChI InChI=1S/C17H11Cl2N3O6S/c18-8-2-1-3-9(19)7(8)6-28-17(27)20-10-4-5-29-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-5,23H,6H2,(H,20,27)(H,25,26)(H,21,22,24)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	174	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Displacement of 50 uM PPi from NS5B in Hepatitis C virus				Antimicrob Agents Chemother 54: 977-83 (2010) Article DOI: 10.1128/AAC.01216-09 BindingDB Entry DOI: 10.7270/Q29P31WH
					More data for this Ligand-Target Pair
NS5B (Hepatitis C virus)	BDBM50183494 (2-[3-({[(2,6-dichlorobenzyl)oxy]carbonyl}amino)-2-...) Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)OCc1c(Cl)cccc1Cl Show InChI InChI=1S/C17H11Cl2N3O6S/c18-8-2-1-3-9(19)7(8)6-28-17(27)20-10-4-5-29-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-5,23H,6H2,(H,20,27)(H,25,26)(H,21,22,24)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	258	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Displacement of 0.1 uM UTP from NS5B in Hepatitis C virus				Antimicrob Agents Chemother 54: 977-83 (2010) Article DOI: 10.1128/AAC.01216-09 BindingDB Entry DOI: 10.7270/Q29P31WH
					More data for this Ligand-Target Pair
NS5B (Hepatitis C virus)	BDBM50183494 (2-[3-({[(2,6-dichlorobenzyl)oxy]carbonyl}amino)-2-...) Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)OCc1c(Cl)cccc1Cl Show InChI InChI=1S/C17H11Cl2N3O6S/c18-8-2-1-3-9(19)7(8)6-28-17(27)20-10-4-5-29-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-5,23H,6H2,(H,20,27)(H,25,26)(H,21,22,24)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	302	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Displacement of 100 uM PPi from NS5B in Hepatitis C virus				Antimicrob Agents Chemother 54: 977-83 (2010) Article DOI: 10.1128/AAC.01216-09 BindingDB Entry DOI: 10.7270/Q29P31WH
					More data for this Ligand-Target Pair
NS5B (Hepatitis C virus)	BDBM50183494 (2-[3-({[(2,6-dichlorobenzyl)oxy]carbonyl}amino)-2-...) Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)OCc1c(Cl)cccc1Cl Show InChI InChI=1S/C17H11Cl2N3O6S/c18-8-2-1-3-9(19)7(8)6-28-17(27)20-10-4-5-29-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-5,23H,6H2,(H,20,27)(H,25,26)(H,21,22,24)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>500	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Displacement of 1 uM UTP from NS5B in Hepatitis C virus				Antimicrob Agents Chemother 54: 977-83 (2010) Article DOI: 10.1128/AAC.01216-09 BindingDB Entry DOI: 10.7270/Q29P31WH
					More data for this Ligand-Target Pair
NS5B (Hepatitis C virus)	BDBM50183494 (2-[3-({[(2,6-dichlorobenzyl)oxy]carbonyl}amino)-2-...) Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)OCc1c(Cl)cccc1Cl Show InChI InChI=1S/C17H11Cl2N3O6S/c18-8-2-1-3-9(19)7(8)6-28-17(27)20-10-4-5-29-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-5,23H,6H2,(H,20,27)(H,25,26)(H,21,22,24)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of NS5B-mediated RNA synthesis in Hepatitis C virus assessed as decrease in formation of full-length product after 45 mins				Antimicrob Agents Chemother 54: 977-83 (2010) Article DOI: 10.1128/AAC.01216-09 BindingDB Entry DOI: 10.7270/Q29P31WH
					More data for this Ligand-Target Pair
NS5B (Hepatitis C virus)	BDBM50183494 (2-[3-({[(2,6-dichlorobenzyl)oxy]carbonyl}amino)-2-...) Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)OCc1c(Cl)cccc1Cl Show InChI InChI=1S/C17H11Cl2N3O6S/c18-8-2-1-3-9(19)7(8)6-28-17(27)20-10-4-5-29-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-5,23H,6H2,(H,20,27)(H,25,26)(H,21,22,24)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	882	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Displacement of 500 uM PPi from NS5B in Hepatitis C virus				Antimicrob Agents Chemother 54: 977-83 (2010) Article DOI: 10.1128/AAC.01216-09 BindingDB Entry DOI: 10.7270/Q29P31WH
					More data for this Ligand-Target Pair
NS5B (Hepatitis C virus)	BDBM50183494 (2-[3-({[(2,6-dichlorobenzyl)oxy]carbonyl}amino)-2-...) Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)OCc1c(Cl)cccc1Cl Show InChI InChI=1S/C17H11Cl2N3O6S/c18-8-2-1-3-9(19)7(8)6-28-17(27)20-10-4-5-29-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-5,23H,6H2,(H,20,27)(H,25,26)(H,21,22,24)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Displacement of 5 uM UTP from NS5B in Hepatitis C virus				Antimicrob Agents Chemother 54: 977-83 (2010) Article DOI: 10.1128/AAC.01216-09 BindingDB Entry DOI: 10.7270/Q29P31WH
					More data for this Ligand-Target Pair
NS5B (Hepatitis C virus)	BDBM50332459 (((2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)...) Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O |r| Show InChI InChI=1S/C11H17FN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.94E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pharmasset, Inc. Curated by ChEMBL					Assay Description Inhibition of HCV NS5B polymerase				Bioorg Med Chem Lett 20: 7376-80 (2010) Article DOI: 10.1016/j.bmcl.2010.10.035 BindingDB Entry DOI: 10.7270/Q2222V1G
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50183494 (2-[3-({[(2,6-dichlorobenzyl)oxy]carbonyl}amino)-2-...) Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)OCc1c(Cl)cccc1Cl Show InChI InChI=1S/C17H11Cl2N3O6S/c18-8-2-1-3-9(19)7(8)6-28-17(27)20-10-4-5-29-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-5,23H,6H2,(H,20,27)(H,25,26)(H,21,22,24)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.86E+4	n/a	n/a	n/a	n/a
P. Angeletti S.p.A. (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase				J Med Chem 49: 1693-705 (2006) Article DOI: 10.1021/jm051064t BindingDB Entry DOI: 10.7270/Q2QJ7GWR
					More data for this Ligand-Target Pair