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Literature summary for 2.7.1.1 extracted from

  • Lin, H.; Zeng, J., Xie, R.; Schulz, M.J.; Tedesco, R.; Qu, J.; Erhard, K.F.; Mack, J.F.; Raha, K.; Rendina, A.R.; Szewczuk, L.M.; Kratz, P.M.; Jurewicz, A.J.; Cecconie, T.; Martens, S.; McDevitt, P.J.; Martin, J.D.; Chen, S.B.; Jiang, Y.; Nickels, L.; Schwartz, B.J.; Smallwood, A.; Zhao, B.; Campobasso, N.; Qian, Y.; Briand, J.; Rominger, C.M.; Oleykowski, C.; Hardwicke, M.A.; Luengo, J.I.
    Discovery of a novel 2,6-disubstituted glucosamine series of potent and selective hexokinase 2 inhibitors (2015), ACS Med. Chem. Lett., 7, 217-22.
    View publication on PubMedView publication on EuropePMC
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Crystallization (Commentary)

Crystallization (Comment) Organism
in complex with inhibitor 5-[[(2R,3S,4R,5R,6S)-5-[(3-bromophenyl)carbonylamino]-3,4,6-tris(oxidanyl)oxan-2-yl]methylsulfamoyl]-2-methyl-furan-3-carboxylic acid. Cocrystal structures reveal the flexibility of the hexokinase 2 protein and that the catalytic site can adopt an induced-fit conformation with inhibitors Homo sapiens

Inhibitors

Inhibitors Comment Organism Structure
2-[([1,1'-biphenyl]-3-carbonyl)amino]-2,6-dideoxy-6-[(2,3-dichlorobenzene-1-sulfonyl)amino]-D-glucopyranose inhibits in situ glycolysis in a UM-UC-3 bladder tumor cell line; inhibits in situ glycolysis in a UM-UC-3 bladder tumor cell line. Not selective for isoforms hexokinase 1 or hexokinase 2 Homo sapiens
5-[[(2R,3S,4R,5R,6S)-5-[(3-bromophenyl)carbonylamino]-3,4,6-tris(oxidanyl)oxan-2-yl]methylsulfamoyl]-2-methyl-furan-3-carboxylic acid not selective for isoforms hexokinase 1 or hexokinase 2 Homo sapiens

Organism

Organism UniProt Comment Textmining
Homo sapiens P19367
-
-
Homo sapiens P52789
-
-

Synonyms

Synonyms Comment Organism
hexokinase 1
-
 Homo sapiens
hexokinase 2
-
 Homo sapiens

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.00001
-
 pH not specified in the publication, temperature not specified in the publication Homo sapiens 5-[[(2R,3S,4R,5R,6S)-5-[(3-bromophenyl)carbonylamino]-3,4,6-tris(oxidanyl)oxan-2-yl]methylsulfamoyl]-2-methyl-furan-3-carboxylic acid
0.00002
-
 pH not specified in the publication, temperature not specified in the publication Homo sapiens 5-[[(2R,3S,4R,5R,6S)-5-[(3-bromophenyl)carbonylamino]-3,4,6-tris(oxidanyl)oxan-2-yl]methylsulfamoyl]-2-methyl-furan-3-carboxylic acid
0.000025
-
 pH not specified in the publication, temperature not specified in the publication Homo sapiens 2-[([1,1'-biphenyl]-3-carbonyl)amino]-2,6-dideoxy-6-[(2,3-dichlorobenzene-1-sulfonyl)amino]-D-glucopyranose
0.000032
-
 pH not specified in the publication, temperature not specified in the publication Homo sapiens 2-[([1,1'-biphenyl]-3-carbonyl)amino]-2,6-dideoxy-6-[(2,3-dichlorobenzene-1-sulfonyl)amino]-D-glucopyranose