Reaction Details  Report a problem with these data
Target
Protease
Ligand
BDBM50478960
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:
BDBM50478960
Synonyms:
CHEMBL455734
Type:
Small organic molecule
Emp. Form.:
C44H58N8O6
Mol. Mass.:
794.9813
SMILES:
CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NC(Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Structure:
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