Reaction Details Report a problem with these data
Target
Gag-Pol polyprotein [489-587]
Ligand
BDBM50040572
Substrate
n/a
Meas. Tech.
ChEMBL_159442 (CHEMBL763238)
IC50
30000±n/a nM
Citation
 De Voss, JJ; Sui, Z; DeCamp, DL; Salto, R; Babé, LM; Craik, CS; Ortiz de Montellano, PR Haloperidol-based irreversible inhibitors of the HIV-1 and HIV-2 proteases. J Med Chem 37:665-73 (1994) [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:
BDBM50040572
Synonyms:
(E)-4-[4-(4-Chloro-phenyl)-4-hydroxy-1-oxy-piperidin-1-yl]-1-(4-fluoro-phenyl)-but-2-en-1-one | CHEMBL160413
Type:
Small organic molecule
Emp. Form.:
C21H21ClFNO3
Mol. Mass.:
389.848
SMILES:
OC1(CC[N+]([O-])(CC=CC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |w:8.8,(7.44,-7.59,;6.11,-8.38,;7.44,-9.15,;7.44,-10.69,;6.11,-11.46,;7.44,-12.23,;6.11,-13,;4.78,-13.77,;4.78,-15.31,;3.44,-16.08,;2.11,-15.31,;3.44,-17.62,;4.77,-18.37,;4.78,-19.91,;3.44,-20.68,;3.44,-22.22,;2.11,-19.91,;2.11,-18.37,;4.79,-10.69,;4.79,-9.15,;4.77,-7.59,;3.44,-8.38,;2.1,-7.61,;2.08,-6.05,;.75,-5.28,;3.43,-5.28,;4.77,-6.05,)|
Structure:
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