Reaction Details  Report a problem with these data
Target
Protease
Ligand
BDBM50473786
Substrate
n/a
Meas. Tech.
ChEMBL_487797 (CHEMBL1019229)
Ki
437±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:
BDBM50473786
Synonyms:
CHEMBL506279 | SB-203238
Type:
Small organic molecule
Emp. Form.:
C32H51N5O5
Mol. Mass.:
585.7778
SMILES:
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC(=C[C@@H](Cc2ccccc2)C1)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C |r,c:17|
Structure:
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