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TitleDiscovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen.
Journal, issue, pagesMedchemcomm, Vol. 10, Page 1361-1369, Year 2019
Publish dateApr 2, 2019 (structure data deposition date)
AuthorsAtkinson, B.N. / Steadman, D. / Zhao, Y. / Sipthorp, J. / Vecchia, L. / Ruza, R.R. / Jeganathan, F. / Lines, G. / Frew, S. / Monaghan, A. ...Atkinson, B.N. / Steadman, D. / Zhao, Y. / Sipthorp, J. / Vecchia, L. / Ruza, R.R. / Jeganathan, F. / Lines, G. / Frew, S. / Monaghan, A. / Kjær, S. / Bictash, M. / Jones, E.Y. / Fish, P.V.
External linksMedchemcomm / PubMed:31534655
MethodsX-ray diffraction
Resolution1.27 - 1.5 Å
Structure data

PDB-6r8p:
Notum fragment 723
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-6r8q:
STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A BENZOTRIAZOLE FRAGMENT
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6r8r:
Structure of the Wnt deacylase Notum in complex with isoquinoline 45
Method: X-RAY DIFFRACTION / Resolution: 1.27 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-JVB:
2-(2-methylphenoxy)-~{N}-pyridin-3-yl-ethanamide

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-JV5:
~{N}-(1~{H}-benzotriazol-5-yl)-2-(2-methylphenoxy)ethanamide

ChemComp-JV8:
~{N}-isoquinolin-6-yl-2-(2-methylphenoxy)ethanamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Notum inhibitor / Wnt signalling / Crystallographic Fragment Screen

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