Reaction Details Report a problem with these data
Target
Cathepsin D
Ligand
BDBM50383851
Substrate
n/a
Meas. Tech.
ChEMBL_819410 (CHEMBL2033077)
IC50
22±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:
BDBM50383851
Synonyms:
CHEMBL2031145
Type:
Small organic molecule
Emp. Form.:
C28H37F2N3O3
Mol. Mass.:
501.6085
SMILES:
CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](F)C2)Oc2ncc(CC(C)(C)C)cc12 |r,wU:17.17,wD:13.14,4.3,19.20,21.22,(32.88,-32.05,;34.22,-32.82,;35.55,-32.04,;34.22,-34.36,;35.56,-35.12,;35.57,-36.66,;34.24,-37.44,;32.9,-36.67,;31.57,-37.45,;31.58,-38.99,;32.93,-39.75,;32.94,-41.29,;34.25,-38.97,;36.89,-34.35,;36.88,-32.81,;38.23,-35.11,;39.56,-34.33,;40.9,-35.1,;42.24,-34.32,;43.58,-35.08,;43.58,-33.54,;45.12,-33.54,;46.21,-32.46,;45.12,-35.08,;43.58,-36.64,;42.25,-37.41,;42.25,-38.95,;40.91,-39.73,;39.58,-38.96,;38.24,-39.72,;38.24,-41.26,;36.91,-42.03,;39.57,-42.04,;38.23,-42.8,;39.58,-37.41,;40.91,-36.64,)|
Structure:
Search PDB for entries with ligand similarity: