Reaction Details Report a problem with these data
Target
Cathepsin D
Ligand
BDBM50173742
Substrate
n/a
Meas. Tech.
ChEMBL_321034 (CHEMBL883666)
pH
4.5±n/a
Ki
>6000±n/a nM
Comments
extracted
Citation
 Ersmark, K; Nervall, M; Hamelink, E; Janka, LK; Clemente, JC; Dunn, BM; Blackman, MJ; Samuelsson, B; Aqvist, J; Hallberg, A Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulations. J Med Chem 48:6090-106 (2005) [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:
BDBM50173742
Synonyms:
(2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-dihydroxy-6-{N'-[3-(4-methyl-piperazin-1-yl)-propionyl]-hydrazino}-6-oxo-hexanoic acid ((1S,2R)-2-hydroxy-indan-1-yl)-amide | CHEMBL196696
Type:
Small organic molecule
Emp. Form.:
C29H41Br2N5O8
Mol. Mass.:
747.473
SMILES:
CN1CCN(CCC(=O)NNC(=O)[C@H](OC\C=C\Br)[C@H](O)[C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)CC1
Structure:
Search PDB for entries with ligand similarity: