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TitleDiscovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 4517-4527, Year 2020
Publish dateAug 21, 2019 (structure data deposition date)
AuthorsSu, Q. / Banks, E. / Bebernitz, G. / Bell, K. / Borenstein, C.F. / Chen, H. / Chuaqui, C.E. / Deng, N. / Ferguson, A.D. / Kawatkar, S. ...Su, Q. / Banks, E. / Bebernitz, G. / Bell, K. / Borenstein, C.F. / Chen, H. / Chuaqui, C.E. / Deng, N. / Ferguson, A.D. / Kawatkar, S. / Grimster, N.P. / Ruston, L. / Lyne, P.D. / Read, J.A. / Peng, X. / Pei, X. / Fawell, S. / Tang, Z. / Throner, S. / Vasbinder, M.M. / Wang, H. / Winter-Holt, J. / Woessner, R. / Wu, A. / Yang, W. / Zinda, M. / Kettle, J.G.
External linksJ. Med. Chem. / PubMed:32297743
MethodsX-ray diffraction
Resolution1.85 - 2.04 Å
Structure data

PDB-6sm8:
Human jak1 kinase domain in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-6smb:
Human jak1 kinase domain in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

Chemicals

ChemComp-LKT:
2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-LKQ:
~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Janus Kinase 1 kinase domain (JAK1)

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