Reaction Details  Report a problem with these data
Target
Gag-Pol polyprotein [489-587]
Ligand
BDBM1130
Substrate
n/a
Meas. Tech.
ChEMBL_158035 (CHEMBL768259)
Ki
14±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:
BDBM1130
Synonyms:
(4R,5R,6R)-Tetrahydro-1-(3-carboxamido-4-fluorophenylmethyl)-6-phenylmethyl-5-hydroxy-4-(2-phenylethyl)-2(1H)-pyrimidinone | 5-{[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl}-2-fluorobenzamide | Tetrahydropyrimidinone deriv. 82
Type:
Small organic molecule
Emp. Form.:
C27H28FN3O3
Mol. Mass.:
461.5279
SMILES:
NC(=O)c1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)NC2=O)ccc1F |r|
Structure:
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