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Structure paper

TitleOptimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 13524-13539, Year 2021
Publish dateMay 20, 2021 (structure data deposition date)
AuthorsMcCoull, W. / Boyd, S. / Brown, M.R. / Coen, M. / Collingwood, O. / Davies, N.L. / Doherty, A. / Fairley, G. / Goldberg, K. / Hardaker, E. ...McCoull, W. / Boyd, S. / Brown, M.R. / Coen, M. / Collingwood, O. / Davies, N.L. / Doherty, A. / Fairley, G. / Goldberg, K. / Hardaker, E. / He, G. / Hennessy, E.J. / Hopcroft, P. / Hodgson, G. / Jackson, A. / Jiang, X. / Karmokar, A. / Laine, A.L. / Lindsay, N. / Mao, Y. / Markandu, R. / McMurray, L. / McLean, N. / Mooney, L. / Musgrove, H. / Nissink, J.W.M. / Pflug, A. / Reddy, V.P. / Rawlins, P.B. / Rivers, E. / Schimpl, M. / Smith, G.F. / Tentarelli, S. / Travers, J. / Troup, R.I. / Walton, J. / Wang, C. / Wilkinson, S. / Williamson, B. / Winter-Holt, J. / Yang, D. / Zheng, Y. / Zhu, Q. / Smith, P.D.
External linksJ. Med. Chem. / PubMed:34478292
MethodsX-ray diffraction
Resolution1.89 - 2.13 Å
Structure data

PDB-7ols:
MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-7olv:
MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group
Method: X-RAY DIFFRACTION / Resolution: 2.13 Å

PDB-7olx:
MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

Chemicals

ChemComp-VJZ:
5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine

ChemComp-CL:
Unknown entry

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-VK2:
4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile

ChemComp-VK5:
~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / tyrosine kinase inhibitor / structure-based drug design / type 1.5 inhibitor

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