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Target
Cathepsin D
Ligand
BDBM50110934
Substrate
n/a
Meas. Tech.
ChEMBL_45176 (CHEMBL662661)
Ki
5.2±n/a nM
Citation
 Huo, S; Wang, J; Cieplak, P; Kollman, PA; Kuntz, ID Molecular dynamics and free energy analyses of cathepsin D-inhibitor interactions: insight into structure-based ligand design. J Med Chem 45:1412-9 (2002) [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:
BDBM50110934
Synonyms:
CHEMBL30483 | N-((1S,3S)-1-Benzyl-3-{[2-(2,4-dichloro-phenyl)-ethyl]-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionyl]-amino}-2-hydroxy-propyl)-2-bromo-4,5-dimethoxy-benzamide
Type:
Small organic molecule
Emp. Form.:
C38H36BrCl2N3O7
Mol. Mass.:
797.518
SMILES:
COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O
Structure:
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