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TitleStereochemical Differences in Fluorocyclopropyl Amides Enable Tuning of Btk Inhibition and Off-Target Activity.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 11, Page 1588-1597, Year 2020
Publish dateJun 11, 2020 (structure data deposition date)
AuthorsCrawford, J.J. / Lee, W. / Johnson, A.R. / Delatorre, K.J. / Chen, J. / Eigenbrot, C. / Heidmann, J. / Kakiuchi-Kiyota, S. / Katewa, A. / Kiefer, J.R. ...Crawford, J.J. / Lee, W. / Johnson, A.R. / Delatorre, K.J. / Chen, J. / Eigenbrot, C. / Heidmann, J. / Kakiuchi-Kiyota, S. / Katewa, A. / Kiefer, J.R. / Liu, L. / Lubach, J.W. / Misner, D. / Purkey, H. / Reif, K. / Vogt, J. / Wong, H. / Yu, C. / Young, W.B.
External linksAcs Med. Chem. Lett. / PubMed:32832028
MethodsX-ray diffraction
Resolution1.6 Å
Structure data

PDB-6xe4:
BTK Fluorocyclopropyl amide inhibitor, Compound 25
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-V1G:
(1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE Inhibitor / kinase / inhibitor / inflammation / drug / TRANSFERASE / TRANSFERASE-TRANSFERASE Inhibitor complex

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