BDBM3889 (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-2-{[(benzylcarbamothioyl)(propyl)amino]carbamoyl}-4-(benzyloxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(3S)-3-acetamido-3-formamidopropanoic acid]butanoic acid::Azapeptide-based compound 30
SMILES: CCCN(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(=S)NCc1ccccc1
InChI Key: InChIKey=OOSZRYWDSWKYJO-YEFARLPMSA-N
Data: 1 IC50
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
HCV NS3-NS4A Serine Proteinase (Hepatitis C virus) | BDBM3889 ((4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-2-{[(benzylcarba...) | PDB MMDB GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 4.20E+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 |