Reaction Details Report a problem with these data
Target
Gag-Pol polyprotein [489-587]
Ligand
BDBM50065096
Substrate
n/a
Meas. Tech.
ChEMBL_157547 (CHEMBL764931)
Ki
103±n/a nM
Citation
 Friedman, SH; Ganapathi, PS; Rubin, Y; Kenyon, GL Optimizing the binding of fullerene inhibitors of the HIV-1 protease through predicted increases in hydrophobic desolvation. J Med Chem 41:2424-9 (1998) [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:
BDBM50065096
Synonyms:
CHEMBL409633 | [3'-Phenyl-3'(1-hydroxybenzyl)-1,2-cyclopropano]Buckminster Fullerene
Type:
Small organic molecule
Emp. Form.:
C74H12O
Mol. Mass.:
916.8865
SMILES:
OC(c1ccccc1)C1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C137 |(10.98,-3.09,;10.98,-4.62,;9.66,-5.39,;8.33,-4.61,;7.01,-5.38,;7.01,-6.91,;8.35,-7.66,;9.66,-6.9,;12.31,-5.39,;13.11,-4.08,;14.63,-4.11,;15.42,-2.79,;14.7,-1.47,;13.18,-1.45,;12.37,-2.74,;12.72,-7.15,;14.68,-6.83,;16.09,-7.38,;15.71,-8.35,;13.9,-8.8,;13.5,-10.56,;11.88,-11.2,;11.13,-9.86,;10.39,-10.37,;10.77,-9.42,;11.9,-7.88,;13.25,-7.72,;14.9,-7.1,;16.59,-7.71,;18,-8.12,;17.8,-7.87,;18.58,-9.14,;17.12,-9.54,;16.72,-11.33,;14.94,-11.78,;14.8,-13.78,;12.99,-14.48,;11.63,-13.06,;10.92,-13.54,;10.24,-12.21,;10.51,-12.39,;10.84,-10.65,;12.13,-10.42,;13.32,-8.97,;14.99,-9.56,;16.61,-8.94,;18.07,-10.12,;18.92,-9.61,;19.67,-10.95,;19.6,-10.81,;19,-12.62,;17.65,-12.83,;16.5,-14.36,;16.51,-15.54,;14.9,-16.17,;13.2,-15.66,;11.84,-15.08,;12.11,-15.24,;11.44,-13.92,;12.69,-13.68,;13.04,-11.94,;14.82,-11.41,;16.26,-12.62,;17.86,-11.99,;18.51,-13.32,;19.37,-12.81,;18.98,-13.8,;17.76,-15.27,;16.94,-15.77,;15.17,-16.31,;13.74,-15.86,;14.12,-14.9,;15.92,-14.36,;17.32,-14.78,;12.3,-8.21,)|
Structure:
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