BDBM50124057 (S)-8-Methyl-8-[(R)-3-(2-nitro-phenyl)-ureido]-4-oxo-3-(3-trifluoromethyl-benzylamino)-4,6,7,8-tetrahydro-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid [(R)-1-((S)-6,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-propyl]-amide::CHEMBL435453

SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2[N+]([O-])=O)c2ncc(NCc3cccc(c3)C(F)(F)F)c(=O)n12)B1OC2C3CC(C[C@]2(C)O1)C3(C)C

InChI Key: InChIKey=YWCHJVLZZQLKRD-GZWSCSFWSA-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 = 50124057   

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
Genome polyprotein (Hepatitis C virus)	BDBM50124057 ((S)-8-Methyl-8-[(R)-3-(2-nitro-phenyl)-ureido]-4-o...) Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2[N+]([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/C37H43BF3N7O7/c1-6-28(38-54-29-23-15-22(34(23,2)3)16-36(29,5)55-38)45-30(49)27-17-35(4,46-33(51)44-24-12-7-8-13-26(24)48(52)53)32-43-19-25(31(50)47(27)32)42-18-20-10-9-11-21(14-20)37(39,40)41/h7-14,19,22-23,27-29,42H,6,15-18H2,1-5H3,(H,45,49)(H2,44,46,51)/t22?,23?,27-,28-,29?,35+,36-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	180	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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