BDBM50495938 CHEMBL3120489

SMILES: [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CC(F)C3)c1CCCCC2

InChI Key: InChIKey=LDQLVMJOLFWNSH-UEFLQECUSA-N

Data: 4 IC50

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 4 hits for monomerid = 50495938   

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
NS3 Protease (Hepatitis C Virus)	BDBM50495938 (CHEMBL3120489) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CC(F)C3)c1CCCCC2 |r| Show InChI InChI=1S/C47H63FN6O9S/c1-3-31-25-47(31,44(57)52-64(59,60)46(2)19-20-46)51-41(55)37-24-33-28-54(37)43(56)39(29-13-6-4-7-14-29)50-45(58)63-38-23-30(38)15-8-5-9-17-35-40(61-22-12-21-53-26-32(48)27-53)34-16-10-11-18-36(34)49-42(35)62-33/h3,10-11,16,18,29-33,37-39H,1,4-9,12-15,17,19-28H2,2H3,(H,50,58)(H,51,55)(H,52,57)/t30-,31-,33-,37+,38-,39+,47-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...				ACS Med Chem Lett 5: 264-9 (2014) Article DOI: 10.1021/ml400466p BindingDB Entry DOI: 10.7270/Q22R3VNT
					More data for this Ligand-Target Pair
NS3 Protease (Hepatitis C Virus)	BDBM50495938 (CHEMBL3120489) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CC(F)C3)c1CCCCC2 |r| Show InChI InChI=1S/C47H63FN6O9S/c1-3-31-25-47(31,44(57)52-64(59,60)46(2)19-20-46)51-41(55)37-24-33-28-54(37)43(56)39(29-13-6-4-7-14-29)50-45(58)63-38-23-30(38)15-8-5-9-17-35-40(61-22-12-21-53-26-32(48)27-53)34-16-10-11-18-36(34)49-42(35)62-33/h3,10-11,16,18,29-33,37-39H,1,4-9,12-15,17,19-28H2,2H3,(H,50,58)(H,51,55)(H,52,57)/t30-,31-,33-,37+,38-,39+,47-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...				ACS Med Chem Lett 5: 264-9 (2014) Article DOI: 10.1021/ml400466p BindingDB Entry DOI: 10.7270/Q22R3VNT
					More data for this Ligand-Target Pair
NS3 Protease (Hepatitis C Virus)	BDBM50495938 (CHEMBL3120489) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CC(F)C3)c1CCCCC2 |r| Show InChI InChI=1S/C47H63FN6O9S/c1-3-31-25-47(31,44(57)52-64(59,60)46(2)19-20-46)51-41(55)37-24-33-28-54(37)43(56)39(29-13-6-4-7-14-29)50-45(58)63-38-23-30(38)15-8-5-9-17-35-40(61-22-12-21-53-26-32(48)27-53)34-16-10-11-18-36(34)49-42(35)62-33/h3,10-11,16,18,29-33,37-39H,1,4-9,12-15,17,19-28H2,2H3,(H,50,58)(H,51,55)(H,52,57)/t30-,31-,33-,37+,38-,39+,47-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.970	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...				ACS Med Chem Lett 5: 264-9 (2014) Article DOI: 10.1021/ml400466p BindingDB Entry DOI: 10.7270/Q22R3VNT
					More data for this Ligand-Target Pair
NS3 Protease (Hepatitis C Virus)	BDBM50495938 (CHEMBL3120489) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CC(F)C3)c1CCCCC2 |r| Show InChI InChI=1S/C47H63FN6O9S/c1-3-31-25-47(31,44(57)52-64(59,60)46(2)19-20-46)51-41(55)37-24-33-28-54(37)43(56)39(29-13-6-4-7-14-29)50-45(58)63-38-23-30(38)15-8-5-9-17-35-40(61-22-12-21-53-26-32(48)27-53)34-16-10-11-18-36(34)49-42(35)62-33/h3,10-11,16,18,29-33,37-39H,1,4-9,12-15,17,19-28H2,2H3,(H,50,58)(H,51,55)(H,52,57)/t30-,31-,33-,37+,38-,39+,47-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.790	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...				ACS Med Chem Lett 5: 264-9 (2014) Article DOI: 10.1021/ml400466p BindingDB Entry DOI: 10.7270/Q22R3VNT
					More data for this Ligand-Target Pair