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TitleDesign, Synthesis, and Structure-Activity Relationships of 1,2,3-Triazole Benzenesulfonamides as New Selective Leucine-Zipper and Sterile-alpha Motif Kinase (ZAK) Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 2114-2130, Year 2020
Publish dateApr 6, 2019 (structure data deposition date)
AuthorsYang, J. / Shibu, M.A. / Kong, L. / Luo, J. / BadrealamKhan, F. / Huang, Y. / Tu, Z.C. / Yun, C.H. / Huang, C.Y. / Ding, K. / Lu, X.
External linksJ. Med. Chem. / PubMed:31244114
MethodsX-ray diffraction
Resolution1.903 - 2.201 Å
Structure data

PDB-6jrx:
EGFR T790M/C797S in complex with compound 6i
Method: X-RAY DIFFRACTION / Resolution: 2.201 Å

PDB-6jut:
Crystal structure of ZAK in complex with compound 6k
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6juu:
Crystal structure of ZAK in complex with compound 6r
Method: X-RAY DIFFRACTION / Resolution: 1.903 Å

Chemicals

ChemComp-9JO:
N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide

ChemComp-HOH:
WATER

ChemComp-C9O:
~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide

ChemComp-C9R:
~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / EGFR T790M/C797S / Inhibitor / Complex / STRUCTURAL PROTEIN / ZAK

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