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TitleStructure-Based Discovery of Potent, Orally Bioavailable Benzoxazepinone-Based WD Repeat Domain 5 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 16783-16806, Year 2023
Publish dateOct 11, 2023 (structure data deposition date)
AuthorsTeuscher, K.B. / Mills, J.J. / Tian, J. / Han, C. / Meyers, K.M. / Sai, J. / South, T.M. / Crow, M.M. / Van Meveren, M. / Sensintaffar, J.L. ...Teuscher, K.B. / Mills, J.J. / Tian, J. / Han, C. / Meyers, K.M. / Sai, J. / South, T.M. / Crow, M.M. / Van Meveren, M. / Sensintaffar, J.L. / Zhao, B. / Amporndanai, K. / Moore, W.J. / Stott, G.M. / Tansey, W.P. / Lee, T. / Fesik, S.W.
External linksJ. Med. Chem. / PubMed:38085679
MethodsX-ray diffraction
Resolution2.01 Å
Structure data

PDB-8ujy:
Crystal structure of human WD repeat-containing protein 5 in complex with 4-(3,5-dimethoxybenzyl)-9-(4-fluoro-2-methylphenyl)-7-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one (compound 8)
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

Chemicals

ChemComp-VV3:
(9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / WDR5 / Cancer / Drug Discovery

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