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Literature summary for 2.1.1.1 extracted from

  • Neelakantan, H.; Wang, H.Y.; Vance, V.; Hommel, J.D.; McHardy, S.F.; Watowich, S.J.
    Structure-activity relationship for small molecule inhibitors of nicotinamide N-methyltransferase (2017), J. Med. Chem., 60, 5015-5028 .
    View publication on PubMed

Cloned(Commentary)

Cloned (Comment) Organism
expression in Escherichia coli Homo sapiens

Crystallization (Commentary)

Crystallization (Comment) Organism
docking of inhibitors to the NNMT nicotinamide-binding site produces a robust correlation between ligand-enzyme interaction docking scores and experimentally calculated IC50 values Homo sapiens

Inhibitors

Inhibitors Comment Organism Structure
1,3-dimethylquinolin-1-ium
-
Homo sapiens
1,4-dimethylquinolin-1-ium
-
Homo sapiens
1,5-dimethylquinolin-1-ium
-
Homo sapiens
1,8-dimethylquinolin-1-ium
-
Homo sapiens
1-ethyl-4-methylquinolin-1-ium
-
Homo sapiens
1-ethyl-6-fluoro-4-methylquinolin-1-ium
-
Homo sapiens
1-ethyl-8-methylquinolin-1-ium
-
Homo sapiens
1-methyl-3-(methylamino)quinolin-1-ium
-
Homo sapiens
2-amino-1-methylquinolin-1-ium
-
Homo sapiens
3-amino-1-methylquinolin-1-ium
-
Homo sapiens
3-amino-2-methylisoquinolin-2-ium
-
Homo sapiens
3-amino-6-fluoro-1-methylquinolin-1-ium
-
Homo sapiens
5-amino-1-methylquinolin-1-ium
-
Homo sapiens
6-fluoro-1-methylquinolin-1-ium
-
Homo sapiens
7-amino-1-methylquinolin-1-ium
-
Homo sapiens

Organism

Organism UniProt Comment Textmining
Homo sapiens P40261
-
-

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0012
-
pH 8.6, 37°C Homo sapiens 3-amino-6-fluoro-1-methylquinolin-1-ium
0.0012
-
pH 8.6, 37°C Homo sapiens 5-amino-1-methylquinolin-1-ium
0.0018
-
pH 8.6, 37°C Homo sapiens 1,8-dimethylquinolin-1-ium
0.0026
-
pH 8.6, 37°C Homo sapiens 7-amino-1-methylquinolin-1-ium
0.0029
-
pH 8.6, 37°C Homo sapiens 3-amino-1-methylquinolin-1-ium
0.0031
-
pH 8.6, 37°C Homo sapiens 1-ethyl-8-methylquinolin-1-ium
0.0036
-
pH 8.6, 37°C Homo sapiens 1-ethyl-6-fluoro-4-methylquinolin-1-ium
0.0046
-
pH 8.6, 37°C Homo sapiens 1,5-dimethylquinolin-1-ium
0.0057
-
pH 8.6, 37°C Homo sapiens 6-fluoro-1-methylquinolin-1-ium
0.0063
-
pH 8.6, 37°C Homo sapiens 2-amino-1-methylquinolin-1-ium
0.0063
-
pH 8.6, 37°C Homo sapiens 3-amino-2-methylisoquinolin-2-ium
0.0069
-
pH 8.6, 37°C Homo sapiens 1,3-dimethylquinolin-1-ium
0.0075
-
pH 8.6, 37°C Homo sapiens 1,4-dimethylquinolin-1-ium
0.0087
-
pH 8.6, 37°C Homo sapiens 1-ethyl-4-methylquinolin-1-ium
0.0099
-
pH 8.6, 37°C Homo sapiens 1-methyl-3-(methylamino)quinolin-1-ium