BDBM50514781 CHEMBL4563742

SMILES: [H][C@@]12CCC[C@]1([H])N([C@@H](C2)c1ncc([nH]1)-c1ccc-2c(c1)-c1ccc(cc-21)-c1cnc([nH]1)[C@@H]1C[C@]2([H])CCC[C@]2([H])N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)C(=O)[C@@H](NC(=O)OC)[C@@H](C)O

InChI Key: InChIKey=QHOGHQABGWPWRF-LEIBUFIKSA-N

Data: 6 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 6 hits for monomerid = 50514781   

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
Nonstructural protein 5A (Hepatitis C virus)	BDBM50514781 (CHEMBL4563742) Show SMILES [H][C@@]12CCC[C@]1([H])N([C@@H](C2)c1ncc([nH]1)-c1ccc-2c(c1)-c1ccc(cc-21)-c1cnc([nH]1)[C@@H]1C[C@]2([H])CCC[C@]2([H])N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)C(=O)[C@@H](NC(=O)OC)[C@@H](C)O |r| Show InChI InChI=1S/C44H52N8O8/c1-21(53)37(49-43(57)59-3)41(55)51-33-9-5-7-25(33)17-35(51)39-45-19-31(47-39)23-11-13-27-29(15-23)28-14-12-24(16-30(27)28)32-20-46-40(48-32)36-18-26-8-6-10-34(26)52(36)42(56)38(22(2)54)50-44(58)60-4/h11-16,19-22,25-26,33-38,53-54H,5-10,17-18H2,1-4H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t21-,22-,25+,26+,33+,34+,35+,36+,37+,38+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of NS5A in patient-derived HCV genotype 2a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs b...				J Med Chem 63: 4155-4170 (2020) Article DOI: 10.1021/acs.jmedchem.9b02176
					More data for this Ligand-Target Pair
Nonstructural protein 5A (Hepatitis C virus)	BDBM50514781 (CHEMBL4563742) Show SMILES [H][C@@]12CCC[C@]1([H])N([C@@H](C2)c1ncc([nH]1)-c1ccc-2c(c1)-c1ccc(cc-21)-c1cnc([nH]1)[C@@H]1C[C@]2([H])CCC[C@]2([H])N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)C(=O)[C@@H](NC(=O)OC)[C@@H](C)O |r| Show InChI InChI=1S/C44H52N8O8/c1-21(53)37(49-43(57)59-3)41(55)51-33-9-5-7-25(33)17-35(51)39-45-19-31(47-39)23-11-13-27-29(15-23)28-14-12-24(16-30(27)28)32-20-46-40(48-32)36-18-26-8-6-10-34(26)52(36)42(56)38(22(2)54)50-44(58)60-4/h11-16,19-22,25-26,33-38,53-54H,5-10,17-18H2,1-4H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t21-,22-,25+,26+,33+,34+,35+,36+,37+,38+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4.90	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of NS5A in patient-derived HCV genotype 3a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs b...				J Med Chem 63: 4155-4170 (2020) Article DOI: 10.1021/acs.jmedchem.9b02176
					More data for this Ligand-Target Pair
Nonstructural protein 5A (Hepatitis C virus)	BDBM50514781 (CHEMBL4563742) Show SMILES [H][C@@]12CCC[C@]1([H])N([C@@H](C2)c1ncc([nH]1)-c1ccc-2c(c1)-c1ccc(cc-21)-c1cnc([nH]1)[C@@H]1C[C@]2([H])CCC[C@]2([H])N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)C(=O)[C@@H](NC(=O)OC)[C@@H](C)O |r| Show InChI InChI=1S/C44H52N8O8/c1-21(53)37(49-43(57)59-3)41(55)51-33-9-5-7-25(33)17-35(51)39-45-19-31(47-39)23-11-13-27-29(15-23)28-14-12-24(16-30(27)28)32-20-46-40(48-32)36-18-26-8-6-10-34(26)52(36)42(56)38(22(2)54)50-44(58)60-4/h11-16,19-22,25-26,33-38,53-54H,5-10,17-18H2,1-4H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t21-,22-,25+,26+,33+,34+,35+,36+,37+,38+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	6.60	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of NS5A in HCV genotype 1b infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase rep...				J Med Chem 63: 4155-4170 (2020) Article DOI: 10.1021/acs.jmedchem.9b02176
					More data for this Ligand-Target Pair
Nonstructural protein 5A (Hepatitis C virus)	BDBM50514781 (CHEMBL4563742) Show SMILES [H][C@@]12CCC[C@]1([H])N([C@@H](C2)c1ncc([nH]1)-c1ccc-2c(c1)-c1ccc(cc-21)-c1cnc([nH]1)[C@@H]1C[C@]2([H])CCC[C@]2([H])N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)C(=O)[C@@H](NC(=O)OC)[C@@H](C)O |r| Show InChI InChI=1S/C44H52N8O8/c1-21(53)37(49-43(57)59-3)41(55)51-33-9-5-7-25(33)17-35(51)39-45-19-31(47-39)23-11-13-27-29(15-23)28-14-12-24(16-30(27)28)32-20-46-40(48-32)36-18-26-8-6-10-34(26)52(36)42(56)38(22(2)54)50-44(58)60-4/h11-16,19-22,25-26,33-38,53-54H,5-10,17-18H2,1-4H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t21-,22-,25+,26+,33+,34+,35+,36+,37+,38+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase rep...				J Med Chem 63: 4155-4170 (2020) Article DOI: 10.1021/acs.jmedchem.9b02176
					More data for this Ligand-Target Pair
Nonstructural protein 5A (Hepatitis C virus)	BDBM50514781 (CHEMBL4563742) Show SMILES [H][C@@]12CCC[C@]1([H])N([C@@H](C2)c1ncc([nH]1)-c1ccc-2c(c1)-c1ccc(cc-21)-c1cnc([nH]1)[C@@H]1C[C@]2([H])CCC[C@]2([H])N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)C(=O)[C@@H](NC(=O)OC)[C@@H](C)O |r| Show InChI InChI=1S/C44H52N8O8/c1-21(53)37(49-43(57)59-3)41(55)51-33-9-5-7-25(33)17-35(51)39-45-19-31(47-39)23-11-13-27-29(15-23)28-14-12-24(16-30(27)28)32-20-46-40(48-32)36-18-26-8-6-10-34(26)52(36)42(56)38(22(2)54)50-44(58)60-4/h11-16,19-22,25-26,33-38,53-54H,5-10,17-18H2,1-4H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t21-,22-,25+,26+,33+,34+,35+,36+,37+,38+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	141	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase...				J Med Chem 63: 4155-4170 (2020) Article DOI: 10.1021/acs.jmedchem.9b02176
					More data for this Ligand-Target Pair
Nonstructural protein 5A (Hepatitis C virus)	BDBM50514781 (CHEMBL4563742) Show SMILES [H][C@@]12CCC[C@]1([H])N([C@@H](C2)c1ncc([nH]1)-c1ccc-2c(c1)-c1ccc(cc-21)-c1cnc([nH]1)[C@@H]1C[C@]2([H])CCC[C@]2([H])N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)C(=O)[C@@H](NC(=O)OC)[C@@H](C)O |r| Show InChI InChI=1S/C44H52N8O8/c1-21(53)37(49-43(57)59-3)41(55)51-33-9-5-7-25(33)17-35(51)39-45-19-31(47-39)23-11-13-27-29(15-23)28-14-12-24(16-30(27)28)32-20-46-40(48-32)36-18-26-8-6-10-34(26)52(36)42(56)38(22(2)54)50-44(58)60-4/h11-16,19-22,25-26,33-38,53-54H,5-10,17-18H2,1-4H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t21-,22-,25+,26+,33+,34+,35+,36+,37+,38+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	18	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of NS5A in HCV genotype 3a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase...				J Med Chem 63: 4155-4170 (2020) Article DOI: 10.1021/acs.jmedchem.9b02176
					More data for this Ligand-Target Pair