BDBM50125486 (6S,8R)-1-Chloro-8-(3-naphthalen-1-yl-propyl)-3-(3-nitro-benzylamino)-4-oxo-4,6,7,8-tetrahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [(R)-1-((R)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-but-3-enyl]-amide::CHEMBL443475

SMILES: CC1(C)C2CC1[C@@]1(C)OB(OC1C2)[C@H](CC=C)NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3cccc(c3)[N+]([O-])=O)c(=O)n12

InChI Key: InChIKey=GHHJQNIZTDZSEL-GBISQRIMSA-N

Data: 1 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 1 hit for monomerid = 50125486   

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
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus)	BDBM50125486 ((6S,8R)-1-Chloro-8-(3-naphthalen-1-yl-propyl)-3-(3...) Show SMILES CC1(C)C2CC1[C@@]1(C)OB(OC1C2)[C@H](CC=C)NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3cccc(c3)[N+]([O-])=O)c(=O)n12 Show InChI InChI=1S/C42H47BClN5O6/c1-5-11-35(43-54-34-23-29-22-33(41(29,2)3)42(34,4)55-43)46-39(50)32-21-28(17-10-16-27-15-9-14-26-13-6-7-19-31(26)27)36-37(44)47-38(40(51)48(32)36)45-24-25-12-8-18-30(20-25)49(52)53/h5-9,12-15,18-20,28-29,32-35H,1,10-11,16-17,21-24H2,2-4H3,(H,45,47)(H,46,50)/t28-,29?,32+,33?,34?,35+,42-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibitory concentration against HCV NS3 protease.				Bioorg Med Chem Lett 13: 1157-60 (2003) BindingDB Entry DOI: 10.7270/Q20R9NSS
					More data for this Ligand-Target Pair