Reaction Details Report a problem with these data
Target
Dimer of Gag-Pol polyprotein [489-587]
Ligand
BDBM9662
Substrate
Chromogenic Peptide Substrate
Meas. Tech.
Protease Inhibition Assay
Ki
63±n/a nM
Citation
 Melnick, M; Reich, SH; Lewis, KK; Mitchell, LJ; Nguyen, D; Trippe, AJ; Dawson, H; Davies, JF; Appelt, K; Wu, BW; Musick, L; Gehlhaar, DK; Webber, S; Shetty, B; Kosa, M; Kahil, D; Andrada, D Bis tertiary amide inhibitors of the HIV-1 protease generated via protein structure-based iterative design. J Med Chem 39:2795-811 (1996) [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:
BDBM9662
Synonyms:
2-(4-{2-[tert-butyl(2-hydroxyethyl)carbamoyl]phenyl}-2-hydroxybutyl)-N-(2-hydroxyethyl)-5-methyl-N-(2-phenylpropan-2-yl)benzamide | N-tert-Butyl-N-(2-hydroxyethyl)-2-[3-hydroxy-4-[2-[(2-hydroxyethyl)(1-methyl-1-phenylethyl)carbamoyl]-4-methylphenyl]butyl]benzamide | Tertiary Amide deriv. 42ab
Type:
Small organic molecule
Emp. Form.:
C36H48N2O5
Mol. Mass.:
588.7767
SMILES:
Cc1ccc(CC(O)CCc2ccccc2C(=O)N(CCO)C(C)(C)C)c(c1)C(=O)N(CCO)C(C)(C)c1ccccc1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Chromogenic Peptide Substrate
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
3763.66
Organism:
n/a
Description:
n/a
Residue:
35
Sequence:
HISLYSALAARGVALLEPHEPNGLALANLESERNH