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Target
MDR1
Ligand
BDBM104103
Substrate
n/a
Meas. Tech.
Drug Susceptibility Assay
EC50
99.1±0.0 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:
MDR1
Synonyms:
HIV-1 isolate MDR pol protein (MDR1) | POL_HV1N5 | gag-pol
Type:
Protein
Mol. Mass.:
45953.59
Organism:
Human immunodeficiency virus
Description:
P12497[489-892,L499I,T501K,N526T,R530K,M535I,I543V,D549E,I551V,L552P,I553V,V566I,V571A,L579M,V623I,D655H,K658R,R671K,Q690K,K691R,D711E,I723T,C750S,V767E,Y769C,T788A,I790V,R799K,T803I,K807E,V833E,A860P,R865K,T874A,E885R,L889I]
Residue:
404
Sequence:
PQITLWQRPIVKIKIGGQLKEALLDTGADDTVLEEMTLPGKWKPKIIGGIGGFVKVRQYEQVPVEICGHKAIGTVLIGPTPANIIGRNLMTQIGCTLNFPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALIEICTEMEKEGKISKIGPENPYNTPVFAIKKKHSTRWRKLVDFRELNKKTQDFWEVQLGIPHPAGLKKRKSVTVLDVGDAYFSVPLDKEFRKYTAFTIPSTNNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIEICQYMDDLYVGSDLEIGQHRAKVEELRQHLLKWGFITPDEKHQKEPPFLWMGYELHPDKWTVQPIELPEKDSWTVNDIQKLVGKLNWASQIYPGIKVKQLCKLLRGAKALTEVVPLTREAEIELAE
  
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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