BDBM92408 NS3 protease inhibitor, analog 1

SMILES: COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1)-c1csc(NC(=O)C(C)C)n1

InChI Key: InChIKey=GEXHIQCMKLNKQH-WAETZTCYSA-N

Data: 1 KI  1 K_off  1 K_on

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 92408   

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
HCV NS3 Proteinase (Hepatitis C virus)	BDBM92408 (NS3 protease inhibitor, analog 1) Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1)-c1csc(NC(=O)C(C)C)n1 |r| Show InChI InChI=1S/C40H50N6O9S/c1-8-22-18-40(22,36(50)51)45-34(48)30-16-25(19-46(30)35(49)32(39(4,5)6)43-38(52)55-23-11-9-10-12-23)54-31-17-28(41-27-15-24(53-7)13-14-26(27)31)29-20-56-37(42-29)44-33(47)21(2)3/h8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,43,52)(H,45,48)(H,50,51)(H,42,44,47)/t22?,25-,30?,32-,40-/m1/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.89	n/a	n/a	n/a	n/a	0.00220	1.10E+6	8.0	n/a
Boehringer Ingelheim (Canada) Ltd.					Assay Description Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...				J Biol Chem 286: 11434-43 (2011) Article DOI: 10.1074/jbc.M110.211417 BindingDB Entry DOI: 10.7270/Q2WM1C0T
					More data for this Ligand-Target Pair