BDBM3880 (2S)-2-{[(2S,4R)-4-(benzyloxy)-1-[(2S)-2-[(2S)-2-[(3S)-3-[(3S)-3-acetamido-3-formamidopropanoic acid]-3-formamidopropanoic acid]-3-methylpentanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}pentanoic acid::Azapeptide-based compound 21::CHEMBL265531

SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(O)=O

InChI Key: InChIKey=BJZUJRBREKDMAU-RHWOVPMSSA-N

Data: 2 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 2 hits for monomerid = 3880   

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)	BDBM3880 ((2S)-2-{[(2S,4R)-4-(benzyloxy)-1-[(2S)-2-[(2S)-2-[...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C38H56N6O13/c1-7-12-25(38(55)56)40-35(52)28-15-24(57-19-23-13-10-9-11-14-23)18-44(28)37(54)31(20(3)4)42-36(53)32(21(5)8-2)43-34(51)27(17-30(48)49)41-33(50)26(16-29(46)47)39-22(6)45/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H,39,45)(H,40,52)(H,41,50)(H,42,53)(H,43,51)(H,46,47)(H,48,49)(H,55,56)/t21-,24+,25-,26-,27-,28-,31-,32-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)				Bioorg Med Chem Lett 10: 2267-70 (2001) BindingDB Entry DOI: 10.7270/Q2S1831T
					More data for this Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase (Hepatitis C virus)	BDBM3880 ((2S)-2-{[(2S,4R)-4-(benzyloxy)-1-[(2S)-2-[(2S)-2-[...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C38H56N6O13/c1-7-12-25(38(55)56)40-35(52)28-15-24(57-19-23-13-10-9-11-14-23)18-44(28)37(54)31(20(3)4)42-36(53)32(21(5)8-2)43-34(51)27(17-30(48)49)41-33(50)26(16-29(46)47)39-22(6)45/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H,39,45)(H,40,52)(H,41,50)(H,42,53)(H,43,51)(H,46,47)(H,48,49)(H,55,56)/t21-,24+,25-,26-,27-,28-,31-,32-/m0/s1	PDB MMDB GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	7.5	23
Boehringer Ingelheim (Canada) Ltd.					Assay Description The enzymatic assay was performed in assay buffer containing the enzyme complex (protease and NS4A-derived peptide), substrate DDIVPCSMSYTW/biotin-DD...				J Med Chem 47: 3788-99 (2004) Article DOI: 10.1021/jm049864b BindingDB Entry DOI: 10.7270/Q2125QTZ
					More data for this Ligand-Target Pair