Reaction Details Report a problem with these data
Target
Cathepsin D
Ligand
BDBM50383856
Substrate
n/a
Meas. Tech.
ChEMBL_819410 (CHEMBL2033077)
IC50
347±n/a nM
Citation
 Monenschein, H; Horne, DB; Bartberger, MD; Hitchcock, SA; Nguyen, TT; Patel, VF; Pennington, LD; Zhong, W Structure guided P1' modifications of HEA derivedß-secretase inhibitors for the treatment of Alzheimer's disease. Bioorg Med Chem Lett 22:3607-11 (2012) [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:
BDBM50383856
Synonyms:
CHEMBL2031150
Type:
Small organic molecule
Emp. Form.:
C28H37F2N3O4
Mol. Mass.:
517.6079
SMILES:
CC(C)(C)Cc1cnc2O[C@@]3(C[C@H](O)C3)C[C@H](NC[C@@H](O)[C@H](Cc3ccc(F)cc3)NC(=O)CF)c2c1 |r,wU:16.17,wD:19.20,21.31,10.10,12.12,(-3.79,-4.61,;-2.45,-3.84,;-1.12,-4.61,;-2.47,-5.37,;-2.45,-2.3,;-1.12,-1.53,;.22,-2.3,;1.55,-1.53,;1.55,.02,;2.88,.79,;2.89,2.34,;2.89,3.88,;4.43,3.88,;5.52,4.97,;4.43,2.34,;1.54,3.1,;.2,2.33,;-1.14,3.09,;-2.47,2.32,;-3.8,3.08,;-3.81,4.62,;-5.13,2.3,;-5.13,.76,;-6.46,-.01,;-7.79,.76,;-9.12,-.02,;-9.11,-1.56,;-10.44,-2.34,;-7.77,-2.32,;-6.44,-1.55,;-6.47,3.07,;-6.48,4.61,;-5.15,5.38,;-7.81,5.37,;-7.82,6.91,;.21,.79,;-1.11,.02,)|
Structure:
Search PDB for entries with ligand similarity: