BDBM50120302 CHEMBL108449::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](CCc1cccc(F)c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1

InChI Key: InChIKey=KYPZBGGTQGARRZ-XHEPKHHKSA-N

Data: 1 KI

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 = 50120302   

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)	BDBM50120302 (CHEMBL108449 | 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](CCc1cccc(F)c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C43H64BFN6O11/c1-22(2)35(49-38(57)28(14-16-33(52)53)47-37(56)27(46)21-34(54)55)40(59)50-36(23(3)4)41(60)51-17-9-12-29(51)39(58)48-32(15-13-24-10-8-11-26(45)18-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h8,10-11,18,22-23,25,27-32,35-36H,9,12-17,19-21,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t25-,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	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding affinity against Hepatitis C virus NS3 protease				Bioorg Med Chem Lett 12: 3199-202 (2002) BindingDB Entry DOI: 10.7270/Q2R49Q38
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