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TitleDiscovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 6287-6312, Year 2022
Publish dateMar 11, 2022 (structure data deposition date)
AuthorsTeuscher, K.B. / Meyers, K.M. / Wei, Q. / Mills, J.J. / Tian, J. / Alvarado, J. / Sai, J. / Van Meveren, M. / South, T.M. / Rietz, T.A. ...Teuscher, K.B. / Meyers, K.M. / Wei, Q. / Mills, J.J. / Tian, J. / Alvarado, J. / Sai, J. / Van Meveren, M. / South, T.M. / Rietz, T.A. / Zhao, B. / Moore, W.J. / Stott, G.M. / Tansey, W.P. / Lee, T. / Fesik, S.W.
External linksJ. Med. Chem. / PubMed:35436124
MethodsX-ray diffraction
Resolution1.808 - 1.9 Å
Structure data

PDB-7u9y:
WDR5 bound to 2-(3,5-dimethoxybenzyl)-7-((2-methyl-1H-imidazol-1-yl)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7uas:
Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization
Method: X-RAY DIFFRACTION / Resolution: 1.808 Å

Chemicals

ChemComp-BEN:
BENZAMIDINE

ChemComp-M4U:
(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one

ChemComp-HOH:
WATER

ChemComp-MBU:
(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

Source
  • homo sapiens (human)
KeywordsTranscription/Transcription Inhibitor / Transcription-Transcription Inhibitor complex / WDR5 / structure-based design

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