Reaction Details Report a problem with these data
Target
Cathepsin D
Ligand
BDBM16073
Substrate
Cathepsin D Peptide Substrate
Meas. Tech.
Enzyme Inhibition Measurements
Temperature
298.15±n/a K
IC50
3600±n/a nM
Comments
extracted
Citation
 Hanessian, S; Yang, G; Rondeau, JM; Neumann, U; Betschart, C; Tintelnot-Blomley, M Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE). J Med Chem 49:4544-67 (2006) [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:
BDBM16073
Synonyms:
(2R,4S)-4-[(5R,8S,11R)-11-(acetylamino)-8-methyl-7,10-dioxo-3,13-dithia-6,9-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-5-yl]-N-butyl-4-hydroxy-2-methylbutanamide | (2R,4S)-N-butyl-4-[(5R,8S,11R)-11-acetamido-8-methyl-7,10-dioxo-3,13-dithia-6,9-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-5-yl]-4-hydroxy-2-methylbutanamide | dithia macrocycle compound 32
Type:
Small organic molecule
Emp. Form.:
C27H42N4O5S2
Mol. Mass.:
566.776
SMILES:
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCc2ccc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1)cc2 |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Cathepsin D Peptide Substrate
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
2375.29
Organism:
n/a
Description:
Peptide substrates were obtained from Bachem (Bubendorf, Switzerland).
Residue:
20
Sequence:
MCAGKPILFFRLKDNPDRNH