Reaction Details  Report a problem with these data
Target
Protease
Ligand
BDBM50368642
Substrate
n/a
Meas. Tech.
ChEMBL_487797 (CHEMBL1019229)
Ki
1100±n/a nM
Citation
 Zhou, T; Huang, D; Caflisch, A Is quantum mechanics necessary for predicting binding free energy? J Med Chem 51:4280-8 (2008) [PubMed]  Article
Target
Name:
Protease
Synonyms:
n/a
Type:
Enzyme
Mol. Mass.:
10904.79
Organism:
Human immunodeficiency virus 1 (HIV-1)
Description:
Q9YQ12
Residue:
99
Sequence:
PQITLWQRPFVTIKIEGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQIVIEICGKKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
  
Inhibitor
Name:
BDBM50368642
Synonyms:
ACETYLPEPSTATIN
Type:
Small organic molecule
Emp. Form.:
C31H57N5O9
Mol. Mass.:
643.8124
SMILES:
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r|
Structure:
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