Reaction Details Report a problem with these data
Target
Gag-Pol polyprotein [484-582,I497V,V499I,E519D,R541K,D544E,Q553K,A555V,G557S,I568V,L574M,L573M]
Ligand
BDBM104103
Substrate
n/a
Meas. Tech.
Inhibition Assay
Ki
2.753±0.609 nM
Citation
 Shen, Y; Altman, MD; Ali, A; Nalam, MN; Cao, H; Rana, TM; Schiffer, CA; Tidor, B Testing the substrate-envelope hypothesis with designed pairs of compounds. ACS Chem Biol 8:2433-41 (2013) [PubMed]  Article 
Target
Name:
Gag-Pol polyprotein [484-582,I497V,V499I,E519D,R541K,D544E,Q553K,A555V,G557S,I568V,L574M,L573M]
Synonyms:
HIV-1 protease M3 | HIV-1 protease drug-resistant mutant 3 | POL_HV196 | gag-pol
Type:
Protein
Mol. Mass.:
10819.77
Organism:
Human immunodeficiency virus
Description:
Q9QBY3[484-582,I497V,V499I,E519D,R541K,D544E,Q553K,A555V,G557S,I568V,L574M,L573M]
Residue:
99
Sequence:
PQITLWQRPIVTVKIGGQLREALLDTGADDTVLEDINLPGKWKPKMIGGIGGFIKVKQYEQVLIEICGKKVISTVLVGPTPVNVIGRNMMTQIGCTLNF
  
Inhibitor
Name:
BDBM104103
Synonyms:
N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(cyclohexylmethyl)amino]-2-hydroxy-1- (phenylmethyl)propyl]-3-hydroxy-benzamide (AF-72)
Type:
Small organic molecule
Emp. Form.:
C31H35N3O5S2
Mol. Mass.:
593.757
SMILES:
O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccc2ncsc2c1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1 |r|
Structure:
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