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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | MDR1 | ||
| Ligand | BDBM8125 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | Drug Susceptibility Assay | ||
| EC50 | 0.23±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: |
| ||
| BDBM8125 | |||
| n/a | |||
| Name | BDBM8125 | ||
| Synonyms: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]carbamate | CHEMBL1323 | Darunavir | Darunavir (DRV) | TMC-114 | UIC-94017 | US10806794, Compound Darunavir | ||
| Type | Small organic molecule | ||
| Emp. Form. | C27H37N3O7S | ||
| Mol. Mass. | 547.664 | ||
| SMILES | [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| | ||
| Structure | 
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