Reaction Details  Report a problem with these data
Target
Gag-Pol polyprotein [489-587]
Ligand
BDBM1124
Substrate
n/a
Meas. Tech.
ChEMBL_158035 (CHEMBL768259)
Ki
11±n/a nM
Citation
 Nair, AC; Jayatilleke, P; Wang, X; Miertus, S; Welsh, WJ Computational studies on tetrahydropyrimidine-2-one HIV-1 protease inhibitors: improving three-dimensional quantitative structure-activity relationship comparative molecular field analysis models by inclusion of calculated inhibitor- and receptor-based properties. J Med Chem 45:973-83 (2002) [PubMed]  Article
Target
Name:
Gag-Pol polyprotein [489-587]
Synonyms:
Human immunodeficiency virus type 1 protease | POL_HV1H2 | Pol polyprotein | gag-pol
Type:
Enzyme Subunit
Mol. Mass.:
10781.16
Organism:
Human immunodeficiency virus type 1
Description:
P04585[489-587]
Residue:
99
Sequence:
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
  
Inhibitor
Name:
BDBM1124
Synonyms:
(4R,5S,6S)-4-benzyl-6-(1-bromo-2-phenylethyl)-5-hydroxy-1,3-bis({[3-(hydroxymethyl)phenyl]methyl})-1,3-diazinan-2-one | (4S,5S,6R)-Tetrahydro-1,3-bis-[3-(hydroxymethyl)phenylmethyl]-5-hydroxy-4-(1S-bromo-2-phenylethyl)-6-(phenylmethyl)-2(1H)-pyrimidinone | Tetrahydropyrimidinone deriv. 79
Type:
Small organic molecule
Emp. Form.:
C35H37BrN2O4
Mol. Mass.:
629.583
SMILES:
OCc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H]([C@@H](Br)Cc3ccccc3)N(Cc3cccc(CO)c3)C2=O)c1 |r|
Structure:
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