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TitleDesign and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Journal, issue, pagesBioorg. Med. Chem., Vol. 28, Page 115481-115481, Year 2020
Publish dateJan 29, 2020 (structure data deposition date)
AuthorsFensome, A. / Ambler, C.M. / Arnold, E. / Banker, M.E. / Clark, J.D. / Dowty, M.E. / Efremov, I.V. / Flick, A. / Gerstenberger, B.S. / Gifford, R.S. ...Fensome, A. / Ambler, C.M. / Arnold, E. / Banker, M.E. / Clark, J.D. / Dowty, M.E. / Efremov, I.V. / Flick, A. / Gerstenberger, B.S. / Gifford, R.S. / Gopalsamy, A. / Hegen, M. / Jussif, J. / Limburg, D.C. / Lin, T.H. / Pierce, B.S. / Sharma, R. / Trujillo, J.I. / Vajdos, F.F. / Vincent, F. / Wan, Z.K. / Xing, L. / Yang, X.
External linksBioorg. Med. Chem. / PubMed:32253095
MethodsX-ray diffraction
Resolution2.09 - 2.3 Å
Structure data

PDB-6vns:
Crystal structure of TYK2 kinase with compound 13
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-6vnv:
Crystal structure of TYK2 kinase with compound 14
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-6vnx:
Crystal structure of TYK2 kinase with compound 19
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-6vny:
Crystal structure of TYK2 kinase with compound 10
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6w8l:
Crystal structure of JAK1 kinase with compound 10
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

Chemicals

ChemComp-R5D:
(1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

ChemComp-HOH:
WATER

ChemComp-R4Y:
(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

ChemComp-R4V:
(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

ChemComp-R4S:
N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide

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

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