Reaction Details Report a problem with these data
Target
Dimer of Gag-Pol polyprotein [489-587]
Ligand
BDBM1831
Substrate
Peptide substrate
Meas. Tech.
Protease Inhibition Assay
pH
4.7±n/a
Temperature
310.15±n/a K
IC50
60±n/a nM
Citation
 Tait, BD; Hagen, S; Domagala, J; Ellsworth, EL; Gajda, C; Hamilton, HW; Prasad, JV; Ferguson, D; Graham, N; Hupe, D; Nouhan, C; Tummino, PJ; Humblet, C; Lunney, EA; Pavlovsky, A; Rubin, J; Gracheck, SJ; Baldwin, ET; Bhat, TN; Erickson, JW; Gulnik, SV; Liu, B 4-hydroxy-5,6-dihydropyrones. 2. Potent non-peptide inhibitors of HIV protease. J Med Chem 40:3781-92 (1997) [PubMed]  Article 
Target
Name:
Dimer of Gag-Pol polyprotein [489-587]
Synonyms:
HIV-1 Protease
Type:
Protein Complex
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 components.
Component 1
Name:
Gag-Pol polyprotein [489-587]
Synonyms:
HIV protease | HIV-1 Protease (NY5-type sequence) | HIV-1 Protease chain A | HIV-1 Protease chain B | POL_HV1N5 | gag-pol
Type:
Enzyme Subunit
Mol. Mass.:
10822.21
Organism:
Human immunodeficiency virus type 1
Description:
P12497[489-587]
Residue:
99
Sequence:
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
  
Component 2
Name:
Gag-Pol polyprotein [489-587]
Synonyms:
HIV protease | HIV-1 Protease (NY5-type sequence) | HIV-1 Protease chain A | HIV-1 Protease chain B | POL_HV1N5 | gag-pol
Type:
Enzyme Subunit
Mol. Mass.:
10822.21
Organism:
Human immunodeficiency virus type 1
Description:
P12497[489-587]
Residue:
99
Sequence:
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
  
Inhibitor
Name:
BDBM1831
Synonyms:
3-(benzylsulfanyl)-4-hydroxy-6-phenyl-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one | 4-Hydroxy-5,6-dihydropyrone deriv. 12b | 5,6-Dihydro-4-hydroxy-6-phenyl-6-(2-phenylethyl)-3-[(phenylmethyl)thio]-2H-pyran-2-one
Type:
Small organic molecule
Emp. Form.:
C26H24O3S
Mol. Mass.:
416.532
SMILES:
O=C1CC(CCc2ccccc2)(OC(=O)C1SCc1ccccc1)c1ccccc1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Peptide substrate
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
4517.01
Organism:
n/a
Description:
n/a
Residue:
41
Sequence:
HHISLYSALAARGVALLEPNPHEGLALANRLECINESERNH