Reaction Details  Report a problem with these data
Target
Protease
Ligand
BDBM50478961
Substrate
n/a
Meas. Tech.
ChEMBL_487797 (CHEMBL1019229)
Ki
3.2±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:
BDBM50478961
Synonyms:
CHEMBL443355
Type:
Small organic molecule
Emp. Form.:
C42H47N7O5S
Mol. Mass.:
761.931
SMILES:
[H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCc2nc3ccccc3[nH]2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Structure:
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