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TitleEyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 8929-8950, Year 2023
Publish dateFeb 16, 2023 (structure data deposition date)
AuthorsGordhan, H.M. / Miller, S.T. / Clancy, D.C. / Ina, M. / McDougal, A.V. / Cutno, D.K. / Brown, R.V. / Lichorowic, C.L. / Sturdivant, J.M. / Vick, K.A. ...Gordhan, H.M. / Miller, S.T. / Clancy, D.C. / Ina, M. / McDougal, A.V. / Cutno, D.K. / Brown, R.V. / Lichorowic, C.L. / Sturdivant, J.M. / Vick, K.A. / Williams, S.S. / deLong, M.A. / White, J.C. / Kopczynski, C.C. / Ellis, D.A.
External linksJ. Med. Chem. / PubMed:37314941
MethodsX-ray diffraction
Resolution1.97 - 2.45 Å
Structure data

PDB-8g6z:
JAK2 crystal structure in complex with Compound 13
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-8g8o:
The crystal structure of JAK2 in complex with Compound 31
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-8g8x:
X-ray co-crystal structure of compound 27 in with complex JAK2
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

Chemicals

ChemComp-YSI:
(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-YT0:
[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-YT8:
3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/Inhibitor / Inhibitor / Complex / Kinase inhibitor / TRANSFERASE / TRANSFERASE-Inhibitor complex / JAK2 / kinase

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