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TitleBalancing Properties with Carboxylates: A Lead Optimization Campaign for Selective and Orally Active CDK9 Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 12, Page 1108-1115, Year 2021
Publish dateMar 16, 2021 (structure data deposition date)
AuthorsTong, Y. / Florjancic, A.S. / Clark, R.F. / Lai, C. / Mastracchio, A. / Zhu, G.D. / Smith, M.L. / Kovar, P.J. / Shaw, B. / Albert, D.H. ...Tong, Y. / Florjancic, A.S. / Clark, R.F. / Lai, C. / Mastracchio, A. / Zhu, G.D. / Smith, M.L. / Kovar, P.J. / Shaw, B. / Albert, D.H. / Qiu, W. / Longenecker, K.L. / Liu, X. / Olson, A.M. / Osterling, D.J. / Tahir, S.K. / Phillips, D.C. / Leverson, J.D. / Souers, A.J. / Penning, T.D.
External linksAcs Med. Chem. Lett. / PubMed:34267880
MethodsX-ray diffraction
Resolution1.632 Å
Structure data

PDB-7m2f:
CDK2 with compound 14 inhibitor with carboxylate
Method: X-RAY DIFFRACTION / Resolution: 1.632 Å

Chemicals

ChemComp-YOS:
[(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / Transferase/Inhibitor / CDK2 / CDK9 / kinase inhibitor / Transferase-Inhibitor complex

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