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TitleEthionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 68-83, Year 2012
Publish dateJun 9, 2011 (structure data deposition date)
AuthorsFlipo, M. / Desroses, M. / Lecat-Guillet, N. / Villemagne, B. / Blondiaux, N. / Leroux, F. / Piveteau, C. / Mathys, V. / Flament, M.P. / Siepmann, J. ...Flipo, M. / Desroses, M. / Lecat-Guillet, N. / Villemagne, B. / Blondiaux, N. / Leroux, F. / Piveteau, C. / Mathys, V. / Flament, M.P. / Siepmann, J. / Villeret, V. / Wohlkonig, A. / Wintjens, R. / Soror, S.H. / Christophe, T. / Jeon, H.K. / Locht, C. / Brodin, P. / Deprez, B. / Baulard, A.R. / Willand, N.
External linksJ. Med. Chem. / PubMed:22098589
MethodsX-ray diffraction
Resolution1.87 - 2.31 Å
Structure data

PDB-3sdg:
Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-3sfi:
Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

Chemicals

ChemComp-3SE:
4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one

ChemComp-HOH:
WATER

ChemComp-3SF:
5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsTRANSCRIPTION REPRESSOR/INHIBITOR / TETR-FAMILY / INHIBITOR / DNA / TRANSCRIPTION REPRESSOR-INHIBITOR COMPLEX / DNA BINDING PROTEIN / TRANSCRITPTIONAL REGULATORY REPRESSOR / DNA BINDING

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