Reaction Details Report a problem with these data
Target
Dimer of Gag-Pol polyprotein [489-587]
Ligand
BDBM305
Substrate
n/a
Meas. Tech.
Protease Inhibition Assay
IC50
3.8±n/a nM
Comments
k309r351
Citation
 Kim, BM; Evans, BE; Gilbert, KF; Hanifin, CM; Vacca, JP; Michelson, SR; Darke, PL; Zugay, JA Cycloalkylpiperazines as HIV-1 Protease Inhibitors: Enhanced Oral Absorption Bioorg Med Chem Lett 5:2707-12 (1995)    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:
BDBM305
Synonyms:
(2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(3-phenylcyclobutyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate | 1-(2OHPr)-4-Substit-piperazine, thienyl carbamate deriv. 16
Type:
Small organic molecule
Emp. Form.:
C37H54N4O6S
Mol. Mass.:
682.913
SMILES:
CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CC(C1)c1ccccc1 |r,w:38.40,wU:3.2,4.10,30.33,wD:14.14,22.24,(8.99,-13.8,;10.19,-12.09,;11.85,-12.8,;9.33,-10.83,;9.87,-9.17,;8.45,-8.14,;7.04,-9.17,;7.58,-10.83,;6.22,-11.72,;8.45,-12.09,;11.32,-8.44,;13.05,-9.69,;13.05,-11.25,;14.4,-8.49,;15.9,-9.59,;15.89,-11.25,;15.05,-12.77,;16.35,-13.52,;16.35,-15.02,;15.05,-15.77,;13.75,-15.02,;13.75,-13.52,;17.15,-8.8,;17.15,-7.44,;18.24,-9.65,;19.76,-8.87,;19.76,-7.12,;21.27,-6.24,;22.79,-7.12,;22.79,-8.87,;21.27,-9.74,;21.27,-11.17,;20.32,-11.95,;22.16,-11.85,;24.07,-11.85,;25.17,-10.65,;25.17,-11.8,;25.02,-13.25,;24.22,-6.3,;24.22,-4.55,;25.97,-4.55,;25.97,-6.3,;27.21,-3.75,;27.13,-2.28,;28.36,-1.48,;29.67,-2.15,;29.75,-3.62,;28.52,-4.42,)|
Structure:
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