Reaction Details Report a problem with these data
Target
Protease
Ligand
BDBM50518685
Substrate
n/a
Meas. Tech.
ChEMBL_1872174 (CHEMBL4373341)
IC50
240±n/a nM
Citation
 Zhu, M; Du, XN; Li, YG; Zhang, GN; Wang, JX; Wang, YC Design, synthesis and biological evaluation of novel HIV-1 protease inhibitors with pentacyclic triterpenoids as P2-ligands. Bioorg Med Chem Lett 29:357-361 (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:
BDBM50518685
Synonyms:
CHEMBL4452115
Type:
Small organic molecule
Emp. Form.:
C51H76N2O6S
Mol. Mass.:
845.224
SMILES:
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,t:15|
Structure:
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