Ki Summary

Reaction Details

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Target

MDR1

Ligand

BDBM104107

Substrate/Competitor

n/a

Meas. Tech.

Drug Susceptibility Assay

EC50

15.1±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 Biol8:2433-41 (2013) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

MDR1

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:

PQITLWQRPIVKIKIGGQLKEALLDTGADDTVLEEMTLPGKWKPKIIGGIGGFVKVRQYE
QVPVEICGHKAIGTVLIGPTPANIIGRNLMTQIGCTLNFPISPIETVPVKLKPGMDGPKV
KQWPLTEEKIKALIEICTEMEKEGKISKIGPENPYNTPVFAIKKKHSTRWRKLVDFRELN
KKTQDFWEVQLGIPHPAGLKKRKSVTVLDVGDAYFSVPLDKEFRKYTAFTIPSTNNETPG
IRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIEICQYMDDLYVGSDLEIGQHRAK
VEELRQHLLKWGFITPDEKHQKEPPFLWMGYELHPDKWTVQPIELPEKDSWTVNDIQKLV
GKLNWASQIYPGIKVKQLCKLLRGAKALTEVVPLTREAEIELAE

BDBM104107

n/a

Name

BDBM104107

Synonyms:

(2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2- methylpropyl)amino]-1-(phenylmethyl)propyl]-3-methyl-pentanamide (AF-68)

Type

Small organic molecule

Emp. Form.

C29H43N3O6S

Mol. Mass.

561.733

SMILES

CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|

Structure