BDBM50453120 CHEMBL4203574

SMILES: COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C1CC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C

InChI Key: InChIKey=GRNFGKVKDDYCAJ-UEECLIOXSA-N

Data: 8 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50453120   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
RNA polymerase (NS5B) (Hepatitis C virus (HCV))	BDBM50453120 (CHEMBL4203574) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C1CC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C49H61N9O6/c1-27(2)42(54-48(61)63-5)46(59)56-23-7-9-40(56)44-50-34-19-15-31(25-36(34)52-44)38-21-22-39(58(38)33-17-13-30(14-18-33)29-11-12-29)32-16-20-35-37(26-32)53-45(51-35)41-10-8-24-57(41)47(60)43(28(3)4)55-49(62)64-6/h13-20,25-29,38-43H,7-12,21-24H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t38-,39-,40+,41+,42+,43+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	354	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma ...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
RNA polymerase (NS5B) (Hepatitis C virus (HCV))	BDBM50453120 (CHEMBL4203574) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C1CC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C49H61N9O6/c1-27(2)42(54-48(61)63-5)46(59)56-23-7-9-40(56)44-50-34-19-15-31(25-36(34)52-44)38-21-22-39(58(38)33-17-13-30(14-18-33)29-11-12-29)32-16-20-35-37(26-32)53-45(51-35)41-10-8-24-57(41)47(60)43(28(3)4)55-49(62)64-6/h13-20,25-29,38-43H,7-12,21-24H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t38-,39-,40+,41+,42+,43+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	23	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days by luciferase reporter gene assa...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Nonstructural protein 5A (Hepatitis C virus)	BDBM50453120 (CHEMBL4203574) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C1CC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C49H61N9O6/c1-27(2)42(54-48(61)63-5)46(59)56-23-7-9-40(56)44-50-34-19-15-31(25-36(34)52-44)38-21-22-39(58(38)33-17-13-30(14-18-33)29-11-12-29)32-16-20-35-37(26-32)53-45(51-35)41-10-8-24-57(41)47(60)43(28(3)4)55-49(62)64-6/h13-20,25-29,38-43H,7-12,21-24H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t38-,39-,40+,41+,42+,43+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
RNA polymerase (NS5B) (Hepatitis C virus (HCV))	BDBM50453120 (CHEMBL4203574) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C1CC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C49H61N9O6/c1-27(2)42(54-48(61)63-5)46(59)56-23-7-9-40(56)44-50-34-19-15-31(25-36(34)52-44)38-21-22-39(58(38)33-17-13-30(14-18-33)29-11-12-29)32-16-20-35-37(26-32)53-45(51-35)41-10-8-24-57(41)47(60)43(28(3)4)55-49(62)64-6/h13-20,25-29,38-43H,7-12,21-24H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t38-,39-,40+,41+,42+,43+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	41	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
Nonstructural protein 5A (Hepatitis C virus)	BDBM50453120 (CHEMBL4203574) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C1CC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C49H61N9O6/c1-27(2)42(54-48(61)63-5)46(59)56-23-7-9-40(56)44-50-34-19-15-31(25-36(34)52-44)38-21-22-39(58(38)33-17-13-30(14-18-33)29-11-12-29)32-16-20-35-37(26-32)53-45(51-35)41-10-8-24-57(41)47(60)43(28(3)4)55-49(62)64-6/h13-20,25-29,38-43H,7-12,21-24H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t38-,39-,40+,41+,42+,43+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	161	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma b...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
RNA polymerase (NS5B) (Hepatitis C virus (HCV))	BDBM50453120 (CHEMBL4203574) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C1CC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C49H61N9O6/c1-27(2)42(54-48(61)63-5)46(59)56-23-7-9-40(56)44-50-34-19-15-31(25-36(34)52-44)38-21-22-39(58(38)33-17-13-30(14-18-33)29-11-12-29)32-16-20-35-37(26-32)53-45(51-35)41-10-8-24-57(41)47(60)43(28(3)4)55-49(62)64-6/h13-20,25-29,38-43H,7-12,21-24H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t38-,39-,40+,41+,42+,43+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	26	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 3a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
RNA polymerase (NS5B) (Hepatitis C virus (HCV))	BDBM50453120 (CHEMBL4203574) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C1CC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C49H61N9O6/c1-27(2)42(54-48(61)63-5)46(59)56-23-7-9-40(56)44-50-34-19-15-31(25-36(34)52-44)38-21-22-39(58(38)33-17-13-30(14-18-33)29-11-12-29)32-16-20-35-37(26-32)53-45(51-35)41-10-8-24-57(41)47(60)43(28(3)4)55-49(62)64-6/h13-20,25-29,38-43H,7-12,21-24H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t38-,39-,40+,41+,42+,43+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 4a assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair
RNA polymerase (NS5B) (Hepatitis C virus (HCV))	BDBM50453120 (CHEMBL4203574) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc2ccc(cc2[nH]1)[C@H]1CC[C@@H](N1c1ccc(cc1)C1CC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C49H61N9O6/c1-27(2)42(54-48(61)63-5)46(59)56-23-7-9-40(56)44-50-34-19-15-31(25-36(34)52-44)38-21-22-39(58(38)33-17-13-30(14-18-33)29-11-12-29)32-16-20-35-37(26-32)53-45(51-35)41-10-8-24-57(41)47(60)43(28(3)4)55-49(62)64-6/h13-20,25-29,38-43H,7-12,21-24H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t38-,39-,40+,41+,42+,43+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a
AbbVie Curated by ChEMBL					Assay Description Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2b assessed as decrease in viral replication after 3 days by luc...				J Med Chem 61: 4052-4066 (2018) Article DOI: 10.1021/acs.jmedchem.8b00082 BindingDB Entry DOI: 10.7270/Q269764H
					More data for this Ligand-Target Pair