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TitleImproving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 28, Page 115815-115815, Year 2020
Publish dateNov 21, 2019 (structure data deposition date)
AuthorsDegorce, S.L. / Aagaard, A. / Anjum, R. / Cumming, I.A. / Diene, C.R. / Fallan, C. / Johnson, T. / Leuchowius, K.J. / Orton, A.L. / Pearson, S. ...Degorce, S.L. / Aagaard, A. / Anjum, R. / Cumming, I.A. / Diene, C.R. / Fallan, C. / Johnson, T. / Leuchowius, K.J. / Orton, A.L. / Pearson, S. / Robb, G.R. / Rosen, A. / Scarfe, G.B. / Scott, J.S. / Smith, J.M. / Steward, O.R. / Terstiege, I. / Tucker, M.J. / Turner, P. / Wilkinson, S.D. / Wrigley, G.L. / Xue, Y.
External linksBioorg. Med. Chem. / PubMed:33091850
MethodsX-ray diffraction
Resolution1.99 - 2.52 Å
Structure data

PDB-6thw:
IRAK4 in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.44 Å

PDB-6thx:
IRAK4 in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-6thz:
IRAK4 IN COMPLEX WITH inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-6ti8:
IRAK4 IN COMPLEX WITH inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

PDB-6tia:
IRAK4 IN COMPLEX WITH inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.52 Å

Chemicals

ChemComp-NBK:
7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine

ChemComp-HOH:
WATER

ChemComp-N9Z:
2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile

ChemComp-NB5:
7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine

ChemComp-NBW:
~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide

ChemComp-ND2:
4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-amine

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / IRAK4 / kinase / inhibitor / cancer

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