BDBM50124048 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 methyl ester::CHEMBL352719

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

InChI Key: InChIKey=XSMMIVAWOLCVTJ-QFYZBPEKSA-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 = 50124048   

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)	BDBM50124048 (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)OC)c2ncc(NCc3cccc(c3)C(F)(F)F)c(=O)n12)B1OC2C3CC(C[C@]2(C)O1)C3(C)C Show InChI InChI=1S/C39H46BF3N6O7/c1-7-29(40-55-30-25-16-23(36(25,2)3)17-38(30,5)56-40)47-31(50)28-18-37(4,48-35(53)46-26-14-9-8-13-24(26)33(52)54-6)34-45-20-27(32(51)49(28)34)44-19-21-11-10-12-22(15-21)39(41,42)43/h8-15,20,23,25,28-30,44H,7,16-19H2,1-6H3,(H,47,50)(H2,46,48,53)/t23?,25?,28-,29-,30?,37+,38-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	80	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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