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TitleDiscovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 10071-10091, Year 2017
Publish dateMay 25, 2016 (structure data deposition date)
AuthorsScott, J.S. / Degorce, S.L. / Anjum, R. / Culshaw, J. / Davies, R.D.M. / Davies, N.L. / Dillman, K.S. / Dowling, J.E. / Drew, L. / Ferguson, A.D. ...Scott, J.S. / Degorce, S.L. / Anjum, R. / Culshaw, J. / Davies, R.D.M. / Davies, N.L. / Dillman, K.S. / Dowling, J.E. / Drew, L. / Ferguson, A.D. / Groombridge, S.D. / Halsall, C.T. / Hudson, J.A. / Lamont, S. / Lindsay, N.A. / Marden, S.K. / Mayo, M.F. / Pease, J.E. / Perkins, D.R. / Pink, J.H. / Robb, G.R. / Rosen, A. / Shen, M. / McWhirter, C. / Wu, D.
External linksJ. Med. Chem. / PubMed:29172502
MethodsX-ray diffraction
Resolution2.03 - 2.74 Å
Structure data

PDB-5k72:
IRAK4 in complex with Compound 21
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

PDB-5k75:
IRAK4 in complex with Compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-5k76:
IRAK4 in complex with Compound 28
Method: X-RAY DIFFRACTION / Resolution: 2.74 Å

PDB-5k7g:
IRAK4 in complex with AZ3862
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

PDB-5k7i:
IRAK4 in complex with AZ3864
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-6QY:
~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

ChemComp-HOH:
WATER

ChemComp-6QX:
~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine

ChemComp-6R1:
~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

ChemComp-6R0:
(3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one

ChemComp-6QZ:
(3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Inhibitor / Kinase / Protein tyrosine kinase / TRANSFERASE-TRANSFERASE INHIBITOR complex

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