BDBM3879 (2S)-2-{[(2S)-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 20::CHEMBL72695

SMILES: CCC[C@H](NC(=O)[C@@H]1CCCN1C(=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)C(O)=O

InChI Key: InChIKey=NELACTXYCHECFZ-DZQZDKHXSA-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 = 3879   

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)	BDBM3879 ((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(3S)-3-[(3S)-3-ac...) Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=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)C(O)=O |r| Show InChI InChI=1S/C31H50N6O12/c1-7-10-18(31(48)49)33-28(45)21-11-9-12-37(21)30(47)24(15(3)4)35-29(46)25(16(5)8-2)36-27(44)20(14-23(41)42)34-26(43)19(13-22(39)40)32-17(6)38/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,32,38)(H,33,45)(H,34,43)(H,35,46)(H,36,44)(H,39,40)(H,41,42)(H,48,49)/t16-,18-,19-,20-,21-,24-,25-/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+5	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)	BDBM3879 ((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(3S)-3-[(3S)-3-ac...) Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=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)C(O)=O |r| Show InChI InChI=1S/C31H50N6O12/c1-7-10-18(31(48)49)33-28(45)21-11-9-12-37(21)30(47)24(15(3)4)35-29(46)25(16(5)8-2)36-27(44)20(14-23(41)42)34-26(43)19(13-22(39)40)32-17(6)38/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,32,38)(H,33,45)(H,34,43)(H,35,46)(H,36,44)(H,39,40)(H,41,42)(H,48,49)/t16-,18-,19-,20-,21-,24-,25-/m0/s1	PDB MMDB GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+5	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