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Structure paper

TitleDiscovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 1500-1512, Year 2024
Publish dateOct 12, 2023 (structure data deposition date)
AuthorsMfuh, A.M. / Boerth, J.A. / Bommakanti, G. / Chan, C. / Chinn, A.J. / Code, E. / Fricke, P.J. / Giblin, K.A. / Gohlke, A. / Hansel, C. ...Mfuh, A.M. / Boerth, J.A. / Bommakanti, G. / Chan, C. / Chinn, A.J. / Code, E. / Fricke, P.J. / Giblin, K.A. / Gohlke, A. / Hansel, C. / Hariparsad, N. / Hughes, S.J. / Jin, M. / Kantae, V. / Kavanagh, S.L. / Lamb, M.L. / Lane, J. / Moore, R. / Puri, T. / Quinn, T.R. / Reddy, I. / Robb, G.R. / Robbins, K.J. / Gancedo Rodrigo, M. / Schimpl, M. / Singh, B. / Singh, M. / Tang, H. / Thomson, C. / Walsh, J.J. / Ware, J. / Watson, I.D.G. / Ye, M.W. / Wrigley, G.L. / Zhang, A.X. / Zhang, Y. / Grimster, N.P.
External linksJ. Med. Chem. / PubMed:38227216
MethodsX-ray diffraction
Resolution1.419 - 2.198 Å
Structure data

PDB-8qtg:
Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 9)
Method: X-RAY DIFFRACTION / Resolution: 1.419 Å

PDB-8qth:
Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 8)
Method: X-RAY DIFFRACTION / Resolution: 2.198 Å

PDB-8qtj:
Crystal structure of Cbl-b in complex with an allosteric inhibitor (compound 30)
Method: X-RAY DIFFRACTION / Resolution: 1.523 Å

PDB-8qtk:
Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 31)
Method: X-RAY DIFFRACTION / Resolution: 1.873 Å

Chemicals

ChemComp-WUQ:
3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one

ChemComp-ZN:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-WX0:
1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one

ChemComp-WUI:
3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one

ChemComp-WX9:
3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one

Source
  • homo sapiens (human)
KeywordsLIGASE / E3 Ubiquitin ligase / allosteric inhibitor / E3 ubiquitin protein ligase

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