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TitleVirtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 62, Page 3832-3843, Year 2022
Publish dateMar 10, 2022 (structure data deposition date)
AuthorsPetrovic, D. / Scott, J.S. / Bodnarchuk, M.S. / Lorthioir, O. / Boyd, S. / Hughes, G.M. / Lane, J. / Wu, A. / Hargreaves, D. / Robinson, J. / Sadowski, J.
External linksJ. Chem. Inf. Model. / PubMed:35920716
MethodsX-ray diffraction
Resolution2.035 - 2.254 Å
Structure data

PDB-7z5w:
ROS1 with AstraZeneca ligand 1
Method: X-RAY DIFFRACTION / Resolution: 2.254 Å

PDB-7z5x:
ROS1 with AstraZeneca ligand 2
Method: X-RAY DIFFRACTION / Resolution: 2.035 Å

Chemicals

ChemComp-IDW:
~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-AWJ:
(2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Virtual Screening / Potent Selective / ROS1 / Kinase Inhibitors

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