BDBM50124065 2-((R)-3-{(S)-8-Methyl-4-oxo-3-(3-trifluoromethyl-benzylamino)-6-[(R)-1-((S)-6,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-propylcarbamoyl]-4,6,7,8-tetrahydro-pyrrolo[1,2-a]pyrimidin-8-yl}-ureido)-benzoic acid::CHEMBL435265

SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2C(O)=O)c2ncc(NCc3cccc(c3)C(F)(F)F)c(=O)n12)B1OC2C3CC(C[C@]2(C)O1)C3(C)C

InChI Key: InChIKey=QVPSOYDOMDPXLQ-VQFFNFRPSA-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 = 50124065   

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)	BDBM50124065 (2-((R)-3-{(S)-8-Methyl-4-oxo-3-(3-trifluoromethyl-...) Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2C(O)=O)c2ncc(NCc3cccc(c3)C(F)(F)F)c(=O)n12)B1OC2C3CC(C[C@]2(C)O1)C3(C)C Show InChI InChI=1S/C38H44BF3N6O7/c1-6-28(39-54-29-24-15-22(35(24,2)3)16-37(29,5)55-39)46-30(49)27-17-36(4,47-34(53)45-25-13-8-7-12-23(25)32(51)52)33-44-19-26(31(50)48(27)33)43-18-20-10-9-11-21(14-20)38(40,41)42/h7-14,19,22,24,27-29,43H,6,15-18H2,1-5H3,(H,46,49)(H,51,52)(H2,45,47,53)/t22?,24?,27-,28-,29?,36+,37-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity hepatitis C virus NS3 protease.				Bioorg Med Chem Lett 13: 785-8 (2003) BindingDB Entry DOI: 10.7270/Q2JW8D84
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