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Target
Gag-Pol polyprotein [489-587]
Ligand
BDBM1139
Substrate
n/a
Meas. Tech.
ChEMBL_158035 (CHEMBL768259)
Ki
33±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:
BDBM1139
Synonyms:
(4R,5R,6R)-Tetrahydro-1,6-bis-(phenylmethyl)-3-(3-cyano-4-fluorophenylmethyl)-5-hydroxy-4-(2-phenylethyl)-2(1H)-pyrimidinone | 5-{[(4R,5R,6R)-3,4-dibenzyl-5-hydroxy-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl}-2-fluorobenzonitrile | Tetrahydropyrimidinone deriv. 88
Type:
Small organic molecule
Emp. Form.:
C34H32FN3O2
Mol. Mass.:
533.6352
SMILES:
O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc(F)c(c2)C#N)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 |r|
Structure:
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