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TitlePrinciples and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 10202-10225, Year 2023
Publish dateDec 15, 2022 (structure data deposition date)
AuthorsVaas, S. / Zimmermann, M.O. / Schollmeyer, D. / Stahlecker, J. / Engelhardt, M.U. / Rheinganz, J. / Drotleff, B. / Olfert, M. / Lammerhofer, M. / Kramer, M. ...Vaas, S. / Zimmermann, M.O. / Schollmeyer, D. / Stahlecker, J. / Engelhardt, M.U. / Rheinganz, J. / Drotleff, B. / Olfert, M. / Lammerhofer, M. / Kramer, M. / Stehle, T. / Boeckler, F.M.
External linksJ. Med. Chem. / PubMed:37487500
MethodsX-ray diffraction
Resolution1.86 Å
Structure data

PDB-8bzp:
JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

Chemicals

ChemComp-SWM:
2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-GOL:
GLYCEROL

ChemComp-BME:
BETA-MERCAPTOETHANOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-C15:
N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Fragment / CF2X / CF2Br / Halogen Bond

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