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TitleScaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 8182-8199, Year 2015
Publish dateJul 7, 2015 (structure data deposition date)
AuthorsPatel, S. / Harris, S.F. / Gibbons, P. / Deshmukh, G. / Gustafson, A. / Kellar, T. / Lin, H. / Liu, X. / Liu, Y. / Ma, C. ...Patel, S. / Harris, S.F. / Gibbons, P. / Deshmukh, G. / Gustafson, A. / Kellar, T. / Lin, H. / Liu, X. / Liu, Y. / Ma, C. / Scearce-Levie, K. / Ghosh, A.S. / Shin, Y.G. / Solanoy, H. / Wang, J. / Wang, B. / Yin, J. / Siu, M. / Lewcock, J.W.
External linksJ. Med. Chem. / PubMed:26431428
MethodsX-ray diffraction
Resolution1.7 - 2.28 Å
Structure data

PDB-5cen:
Crystal structure of DLK (kinase domain)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5ceo:
DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

PDB-5cep:
DLK in complex with inhibitor N-(1-isopropyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-5ceq:
DLK in complex with inhibitor 2-((1-cyclopentyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)amino)isonicotinonitrile
Method: X-RAY DIFFRACTION / Resolution: 1.911 Å

Chemicals

ChemComp-HOH:
WATER

ChemComp-50D:
2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile

ChemComp-50E:
N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine

ChemComp-50F:
2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile

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

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