Reaction Details Report a problem with these data
Target
Protease
Ligand
BDBM50522181
Substrate
n/a
Meas. Tech.
ChEMBL_1886095 (CHEMBL4387677)
Ki
4.5±n/a nM
Citation
 Ghosh, AK; Williams, JN; Kovela, S; Takayama, J; Simpson, HM; Walters, DE; Hattori, SI; Aoki, M; Mitsuya, H Potent HIV-1 protease inhibitors incorporating squaramide-derived P2 ligands: Design, synthesis, and biological evaluation. Bioorg Med Chem Lett 29:2565-2570 (2019) [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:
BDBM50522181
Synonyms:
CHEMBL4456725
Type:
Small organic molecule
Emp. Form.:
C32H41N3O8S
Mol. Mass.:
627.748
SMILES:
[H][C@@]12CCO[C@]1([H])OC[C@@H]2N(C)c1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Structure:
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