Literature summary for 2.1.1.1 extracted from

Chen, D.; Li, L.; Diaz, K.; Iyamu, I.D.; Yadav, R.; Noinaj, N.; Huang, R.
Novel propargyl-linked bisubstrate analogues as tight-binding inhibitors for nicotinamide N-methyltransferase (2019), J. Med. Chem., 62, 10783-10797 .

Search for more literature for 2.1.1.1

Cloned(Commentary)

Cloned (Comment)	Organism
expression in Escherichia coli	Homo sapiens

Crystallization (Commentary)

Crystallization (Comment)	Organism
in complex with inhibitors (S)-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3-(3-carbamoylphenyl)propyl)amino)butanoic acid and (S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3-(3-carbamoylphenyl)prop-2-yn-1-yl)amino)butanoic acid	Homo sapiens

Inhibitors

Inhibitors	Comment	Organism	Structure
5'-[(3-amino-3-carboxypropyl)[3-(3-carbamoyl-4-methylphenyl)prop-2-yn-1-yl]amino]-5'-deoxyadenosine	-	Homo sapiens
5'-[(3-amino-3-carboxypropyl)[3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino]-5'-deoxyadenosine	compound exhibits around 1000fold selectivity for NNMT over other methyltransferases and almost 100fold selectivity for S-5'-adenosyl-L-homocysteine hydrolase	Homo sapiens
5'-[(3-amino-3-carboxypropyl)[3-(5-carbamoyl-2-methoxyphenyl)prop-2-yn-1-yl]amino]-5'-deoxyadenosine	-	Homo sapiens
5'-[[(3S)-3-amino-3-carboxypropyl][4-(3-carbamoylphenyl)butyl]amino]-5'-deoxyadenosine	-	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	P40261	-	-

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.0000068	-	pH 7.5, 37°C	Homo sapiens	5'-[(3-amino-3-carboxypropyl)[3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino]-5'-deoxyadenosine
0.000016	-	pH 7.5, 37°C	Homo sapiens	5'-[(3-amino-3-carboxypropyl)[3-(3-carbamoyl-4-methylphenyl)prop-2-yn-1-yl]amino]-5'-deoxyadenosine
0.000043	-	pH 7.5, 37°C	Homo sapiens	5'-[[(3S)-3-amino-3-carboxypropyl][4-(3-carbamoylphenyl)butyl]amino]-5'-deoxyadenosine
0.000052	-	pH 7.5, 37°C	Homo sapiens	5'-[(3-amino-3-carboxypropyl)[3-(5-carbamoyl-2-methoxyphenyl)prop-2-yn-1-yl]amino]-5'-deoxyadenosine

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Release 2023.1 (January 2023)