Reaction Details Report a problem with these data
Target
Dimer of Gag-Pol polyprotein [489-587]
Ligand
BDBM9669
Substrate
Chromogenic Peptide Substrate
Meas. Tech.
Protease Inhibition Assay
Ki
4±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:
BDBM9669
Synonyms:
N-(1-Ethylcyclopentyl)-2-[4-[2-[(2,2-dimethyl[1,3]dioxan-5-yl)methyl](1-methyl-1-phenylethyl)carbamoyl]-4-methylphenyl]3-hydroxybutyl]-N-(2-hydroxyethyl)benzamide | N-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carbamoyl]phenyl}-2-hydroxybutyl)-5-methyl-N-(2-phenylpropan-2-yl)benzamide | Tertiary Amide deriv. 44
Type:
Small organic molecule
Emp. Form.:
C44H60N2O6
Mol. Mass.:
712.957
SMILES:
CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CC1COC(C)(C)OC1)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