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TitleIdentification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 63, Page 116729-116729, Year 2022
Publish dateDec 7, 2021 (structure data deposition date)
AuthorsCumming, I.A. / Degorce, S.L. / Aagaard, A. / Braybrooke, E.L. / Davies, N.L. / Diene, C.R. / Eatherton, A.J. / Felstead, H.R. / Groombridge, S.D. / Lenz, E.M. ...Cumming, I.A. / Degorce, S.L. / Aagaard, A. / Braybrooke, E.L. / Davies, N.L. / Diene, C.R. / Eatherton, A.J. / Felstead, H.R. / Groombridge, S.D. / Lenz, E.M. / Li, Y. / Nai, Y. / Pearson, S. / Robb, G.R. / Scott, J.S. / Steward, O.R. / Wu, C. / Xue, Y. / Zhang, L. / Zhang, Y.
External linksBioorg. Med. Chem. / PubMed:35439688
MethodsX-ray diffraction
Resolution2.07 - 3.031 Å
Structure data

PDB-7qg1:
IRAK4 in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-7qg2:
IRAK4 in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 3.031 Å

PDB-7qg3:
IRAK4 in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

PDB-7qg5:
IRAK4 in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-B8I:
methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate

ChemComp-HOH:
WATER

ChemComp-B6I:
6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one

ChemComp-B4U:
6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one

ChemComp-B7R:
4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Kinase inhibitor Interleukin-1 Receptor-Associated Kinase 4 Interleukin-1 signaling

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