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TitleDiscovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 656-675, Year 2020
Publish dateSep 17, 2019 (structure data deposition date)
AuthorsTian, J. / Teuscher, K.B. / Aho, E.R. / Alvarado, J.R. / Mills, J.J. / Meyers, K.M. / Gogliotti, R.D. / Han, C. / Macdonald, J.D. / Sai, J. ...Tian, J. / Teuscher, K.B. / Aho, E.R. / Alvarado, J.R. / Mills, J.J. / Meyers, K.M. / Gogliotti, R.D. / Han, C. / Macdonald, J.D. / Sai, J. / Shaw, J.G. / Sensintaffar, J.L. / Zhao, B. / Rietz, T.A. / Thomas, L.R. / Payne, W.G. / Moore, W.J. / Stott, G.M. / Kondo, J. / Inoue, M. / Coffey, R.J. / Tansey, W.P. / Stauffer, S.R. / Lee, T. / Fesik, S.W.
External linksJ. Med. Chem. / PubMed:31858797
MethodsX-ray diffraction
Resolution1.85 - 2.015 Å
Structure data

PDB-6ucs:
Discovery and Structure-Based optimization of potent and selective WDR5 inhibitors containing a dihydroisoquinolinone bicyclic core
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-6ufx:
WD repeat-containing protein 5 complexed with N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide (compound 13)
Method: X-RAY DIFFRACTION / Resolution: 2.015 Å

Chemicals

ChemComp-Q41:
7-[(2-azanyl-3-methyl-imidazol-1-yl)methyl]-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)-3,4-dihydroisoquinolin-1-one

ChemComp-HOH:
WATER

ChemComp-Q6S:
N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / WDR5 / structure-based design / mixed-lineage leukemia / GENE REGULATION/INHIBITOR / inhibitor / GENE REGULATION-INHIBITOR complex

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