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Target
Protease
Ligand
BDBM112661
Substrate
n/a
Meas. Tech.
ChEMBL_1813619 (CHEMBL4313193)
Ki
0.005000±n/a nM
Citation
 Rusere, LN; Lockbaum, GJ; Lee, SK; Henes, M; Kosovrasti, K; Spielvogel, E; Nalivaika, EA; Swanstrom, R; Yilmaz, NK; Schiffer, CA; Ali, A HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J Med Chem 62:8062-8079 (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:
BDBM112661
Synonyms:
(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-(N-(2-ethylbutyl)-4-(hydroxymethyl)phenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate (11c)
Type:
Small organic molecule
Emp. Form.:
C30H42N2O8S
Mol. Mass.:
590.728
SMILES:
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Structure:
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