BDBM50453078 CHEMBL4215254

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)C1CCCCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C

InChI Key: InChIKey=KAEOMUSHBVGCER-WSXNHISWSA-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 = 50453078   

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))	BDBM50453078 (CHEMBL4215254) 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)C1CCCCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C52H67N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h16-23,28-32,41-46H,7-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/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	7	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
Nonstructural protein 5A (Hepatitis C virus)	BDBM50453078 (CHEMBL4215254) 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)C1CCCCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C52H67N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h16-23,28-32,41-46H,7-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	107	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
Nonstructural protein 5A (Hepatitis C virus)	BDBM50453078 (CHEMBL4215254) 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)C1CCCCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C52H67N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h16-23,28-32,41-46H,7-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4	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))	BDBM50453078 (CHEMBL4215254) 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)C1CCCCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C52H67N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h16-23,28-32,41-46H,7-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/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	178	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))	BDBM50453078 (CHEMBL4215254) 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)C1CCCCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C52H67N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h16-23,28-32,41-46H,7-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/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	9	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
RNA polymerase (NS5B) (Hepatitis C virus (HCV))	BDBM50453078 (CHEMBL4215254) 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)C1CCCCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C52H67N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h16-23,28-32,41-46H,7-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/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	8	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))	BDBM50453078 (CHEMBL4215254) 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)C1CCCCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C52H67N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h16-23,28-32,41-46H,7-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/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	9	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))	BDBM50453078 (CHEMBL4215254) 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)C1CCCCC1)c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r| Show InChI InChI=1S/C52H67N9O6/c1-30(2)45(57-51(64)66-5)49(62)59-26-10-14-43(59)47-53-37-22-18-34(28-39(37)55-47)41-24-25-42(61(41)36-20-16-33(17-21-36)32-12-8-7-9-13-32)35-19-23-38-40(29-35)56-48(54-38)44-15-11-27-60(44)50(63)46(31(3)4)58-52(65)67-6/h16-23,28-32,41-46H,7-15,24-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t41-,42-,43+,44+,45+,46+/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	10	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