BDBM50120297 CHEMBL278908::Peptide Boronic Acid analogue

SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1cc(F)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1

InChI Key: InChIKey=SHQJQYKVBHDOFJ-IZTTVPRNSA-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 = 50120297   

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)	BDBM50120297 (CHEMBL278908 | Peptide Boronic Acid analogue) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1cc(F)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C43H63BF2N6O11/c1-21(2)35(50-38(58)28(13-15-33(53)54)48-37(57)27(47)20-34(55)56)40(60)51-36(22(3)4)41(61)52-16-8-9-29(52)39(59)49-32(14-10-23-17-25(45)11-12-26(23)46)44-62-31-19-24-18-30(42(24,5)6)43(31,7)63-44/h11-12,17,21-22,24,27-32,35-36H,8-10,13-16,18-20,47H2,1-7H3,(H,48,57)(H,49,59)(H,50,58)(H,51,60)(H,53,54)(H,55,56)/t24-,27-,28-,29+,30-,31+,32-,35-,36-,43-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against Hepatitis C virus NS3 protease				Bioorg Med Chem Lett 12: 3199-202 (2002) BindingDB Entry DOI: 10.7270/Q2R49Q38
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