Reaction Details Report a problem with these data
Target
Cathepsin D
Ligand
BDBM8114
Substrate
Peptide Substrate
Meas. Tech.
Enzyme Inhibition Measurements
Ki
1700±n/a nM
Citation
 Noteberg, D; Schaal, W; Hamelink, E; Vrang, L; Larhed, M High-speed optimization of inhibitors of the malarial proteases plasmepsin I and II. J Comb Chem 5:456-64 (2003) [PubMed]  Article 
Target
Name:
Cathepsin D
Synonyms:
CATD_HUMAN | CPSD | CTSD | Cathepsin D [Precursor] | Cathepsin D heavy chain | Cathepsin D light chain | Cathepsin D precursor
Type:
Enzyme
Mol. Mass.:
44551.72
Organism:
Homo sapiens (Human)
Description:
Human proCathepsin D (SwissProt accession number P07339) was expressed in Sf9 cells, purified, and autoactivated.
Residue:
412
Sequence:
MQPSSLLPLALCLLAAPASALVRIPLHKFTSIRRTMSEVGGSVEDLIAKGPVSKYSQAVPAVTEGPIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQSASSASALGGVKVERQVFGEATKQPGITFIAAKFDGILGMAYPRISVNNVLPVFDNLMQQKLVDQNIFSFYLSRDPDAQPGGELMLGGTDSKYYKGSLSYLNVTRKAYWQVHLDQVEVASGLTLCKEGCEAIVDTGTSLMVGPVDEVRELQKAIGAVPLIQGEYMIPCEKVSTLPAITLKLGGKGYKLSPEDYTLKVSQAGKTLCLSGFMGMDIPPPSGPLWILGDVFIGRYYTVFDRDNNRVGFAEAARL
  
Inhibitor
Name:
BDBM8114
Synonyms:
(2S)-N-[(2S,3S)-4-{[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-carbamoylethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-{[5-methyl-2-(trifluoromethyl)furan-3-yl]formamido}butanamide | hydroxylethylamine scaffold 117 | hydroxylethylamine scaffold 11{7}
Type:
Small organic molecule
Emp. Form.:
C39H41F3N4O6
Mol. Mass.:
718.7612
SMILES:
CC(C)[C@H](NC(=O)c1cc(C)oc1C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1cc2ccccc2o1)C(N)=O |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Peptide Substrate
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
3501.67
Organism:
n/a
Description:
n/a
Residue:
31
Sequence:
DACYLGLARGNLEPHELESERPHEPREDANS