BDBM50120314 CHEMBL321894::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](CCCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1

InChI Key: InChIKey=NGEKXINEQSWDRC-ITVHTBEXSA-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 = 50120314   

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)	BDBM50120314 (CHEMBL321894 | 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](CCCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C44H67BN6O11/c1-24(2)36(49-39(57)29(18-19-34(52)53)47-38(56)28(46)23-35(54)55)41(59)50-37(25(3)4)42(60)51-20-12-16-30(51)40(58)48-33(17-11-15-26-13-9-8-10-14-26)45-61-32-22-27-21-31(43(27,5)6)44(32,7)62-45/h8-10,13-14,24-25,27-33,36-37H,11-12,15-23,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t27-,28-,29-,30+,31-,32+,33-,36-,37-,44-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	200	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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