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TitleIdentification of Diarylurea Inhibitors of the Cardiac-Specific Kinase TNNI3K by Designing Selectivity Against VEGFR2, p38 alpha , and B-Raf.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 15651-15670, Year 2021
Publish dateApr 12, 2021 (structure data deposition date)
AuthorsPatterson, J.R. / Graves, A.P. / Stoy, P. / Cheung, M. / Desai, T.A. / Fries, H. / Gatto Jr., G.J. / Holt, D.A. / Shewchuk, L. / Totoritis, R. ...Patterson, J.R. / Graves, A.P. / Stoy, P. / Cheung, M. / Desai, T.A. / Fries, H. / Gatto Jr., G.J. / Holt, D.A. / Shewchuk, L. / Totoritis, R. / Wang, L. / Kallander, L.S.
External linksJ. Med. Chem. / PubMed:34699203
MethodsX-ray diffraction
Resolution2.95 - 3.1 Å
Structure data

PDB-7mgj:
TNNI3K complexed with N-methyl-4-(4-(3-(3-(trifluoromethyl) phenyl) ureido) phenoxy)picolinamide
Method: X-RAY DIFFRACTION / Resolution: 2.95 Å

PDB-7mgk:
TNNI3K complexed with 1-(3,5-dichloro-4-((6-(methylamino)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
Method: X-RAY DIFFRACTION / Resolution: 3.1 Å

Chemicals

ChemComp-ZFS:
N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-ZGD:
N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/INHIBITOR / kinase / CARK / TRANSFERASE / TRANSFERASE-INHIBITOR complex

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