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TitleImidazolone as an Amide Bioisostere in the Development of beta-1,3- N -Acetylglucosaminyltransferase 2 (B3GNT2) Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 16120-16140, Year 2023
Publish dateMay 26, 2023 (structure data deposition date)
AuthorsJackson, J.J. / Siegmund, A.C. / Bai, W.J. / Reed, A.B. / Birkholz, A.B. / Campuzano, I.D.G. / Crequer-Grandhomme, A. / Hu, R. / Modak, R.V. / Sudom, A. ...Jackson, J.J. / Siegmund, A.C. / Bai, W.J. / Reed, A.B. / Birkholz, A.B. / Campuzano, I.D.G. / Crequer-Grandhomme, A. / Hu, R. / Modak, R.V. / Sudom, A. / Javier, N. / Sanders, C. / Lo, M.C. / Xie, F. / Cee, V.J. / Manzanillo, P. / Allen, J.G.
External linksJ. Med. Chem. / PubMed:37988652
MethodsX-ray diffraction
Resolution2.2 - 2.7 Å
Structure data

PDB-8sz3:
Structure of human beta 1,3-N-acetylglucosaminyltransferase 2 with compound 7j
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

PDB-8tic:
Structure of human beta 1,3-N-acetylglucosaminyltransferase 2 with compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-8tjc:
Structure of human beta 1,3-N-acetylglucosaminyltransferase 2 with compound 8a
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-X18:
N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

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

ChemComp-FKX:
3-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

ChemComp-GOL:
GLYCEROL

ChemComp-CL:
Unknown entry

ChemComp-MN:
Unknown entry

ChemComp-HI8:
(6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / acetylglucosaminyltransferase / inhibitor

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