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TitleOptimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 650-665, Year 2018
Publish dateSep 25, 2017 (structure data deposition date)
AuthorsKung, P.P. / Bingham, P. / Brooun, A. / Collins, M. / Deng, Y.L. / Dinh, D. / Fan, C. / Gajiwala, K.S. / Grantner, R. / Gukasyan, H.J. ...Kung, P.P. / Bingham, P. / Brooun, A. / Collins, M. / Deng, Y.L. / Dinh, D. / Fan, C. / Gajiwala, K.S. / Grantner, R. / Gukasyan, H.J. / Hu, W. / Huang, B. / Kania, R. / Kephart, S.E. / Krivacic, C. / Kumpf, R.A. / Khamphavong, P. / Kraus, M. / Liu, W. / Maegley, K.A. / Nguyen, L. / Ren, S. / Richter, D. / Rollins, R.A. / Sach, N. / Sharma, S. / Sherrill, J. / Spangler, J. / Stewart, A.E. / Sutton, S. / Uryu, S. / Verhelle, D. / Wang, H. / Wang, S. / Wythes, M. / Xin, S. / Yamazaki, S. / Zhu, H. / Zhu, J. / Zehnder, L. / Edwards, M.
External linksJ. Med. Chem. / PubMed:29211475
MethodsX-ray diffraction
Resolution2.81 - 3.05 Å
Structure data

PDB-4w2r:
Structure of Hs/AcPRC2 in complex with 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
Method: X-RAY DIFFRACTION / Resolution: 2.81 Å

PDB-6b3w:
Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
Method: X-RAY DIFFRACTION / Resolution: 3.05 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CJD:
5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

ChemComp-CJG:
5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

Source
  • anolis carolinensis (green anole)
  • homo sapiens (human)
KeywordsTransferase/Transferase Inhibitor / LYSINE METHYLTRANSFERASE / Transferase-Transferase Inhibitor complex / METAL BINDING PROTEIN

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