Literature summary for 2.7.1.32 extracted from

Rubio-Ruiz, B.; Figuerola-Conchas, A.; Ramos-Torrecillas, J.; Capitan-Canadas, F.; Rios-Marco, P.; Carrasco, M.P.; Gallo, M.A.; Espinosa, A.; Marco, C.; Ruiz, C.; Entrena, A.; Hurtado-Guerrero, R.; Conejo-Garcia, A.
Discovery of a new binding site on human choline kinase alpha1: design, synthesis, crystallographic studies, and biological evaluation of asymmetrical bispyridinium derivatives (2014), J. Med. Chem., 57, 507-515.

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Crystallization (Commentary)

Crystallization (Comment)	Organism
in complex with inhibitors, hanging drop vapor diffusion method, using 10-30% (w/v) polyethylene glycol 5000 monomethyl ether and 0.2 M magnesium phormate	Homo sapiens

Inhibitors

Inhibitors	Comment	Organism	Structure
4-(4-chloro-N-methylanilino)-1-(4-[4-[(4-dimethylaminopyridinium-1-yl)methyl]phenethyl]benzyl)pyridinium dibromide	-	Homo sapiens
4-(4-chloro-N-methylanilino)-1-(4-[4-[(4-dimethylaminopyridinium-1-yl)methyl]phenyl]benzyl)pyridinium dibromide	-	Homo sapiens
4-(4-chloro-N-methylanilino)-1-(4-[4-[(4-pyrrolidinopyridinium-1-yl)methyl]phenethyl]benzyl)pyridinium dibromide	-	Homo sapiens
4-(4-chloro-N-methylanilino)-1-(4-[4-[(4-pyrrolidinopyridinium-1-yl)methyl]phenyl]benzyl)pyridinium dibromide	-	Homo sapiens
4-(4-chloro-N-methylanilino)-1-[4-(4-[4-[(4-dimethylaminopyridinium-1-yl)methyl]phenyl]butyl)benzyl]pyridinium dibromide	-	Homo sapiens
4-(4-chloro-N-methylanilino)-1-[4-(4-[4-[(4-pyrrolidinopyridinium-1-yl)methyl]phenyl]butyl)benzyl]pyridinium dibromide	-	Homo sapiens
4-(4-chloro-N-methylanilino)-1-[4-[(4-dimethylaminopyridinium-1-yl)methyl]benzyl]pyridinium dibromide	-	Homo sapiens
4-(4-chloro-N-methylanilino)-1-[4-[(4-pyrrolidinopyridinium-1-yl)methyl]benzyl]pyridinium dibromide	-	Homo sapiens
4-(dimethylamino)-1-(4-[4-[(4-pyrrolidinopyridinium-1-yl)-methyl]phenethyl]benzyl)pyridinium dibromide	-	Homo sapiens
4-(dimethylamino)-1-(4-[4-[(4-pyrrolidinopyridinium-1-yl)-methyl]phenyl]benzyl)pyridinium dibromide	-	Homo sapiens
4-(dimethylamino)-1-[4-(4-[4-[(4-pyrrolidinopyridinium-1-yl)-methyl]phenyl]butyl)benzyl]pyridinium dibromide	-	Homo sapiens
4-(dimethylamino)-1-[4-[(4-pyrrolidinopyridinium-1-yl)methyl]-benzyl]pyridinium dibromide	-	Homo sapiens
hemicholinium-3	-	Homo sapiens

Natural Substrates/ Products (Substrates)

Natural Substrates	Organism	Comment (Nat. Sub.)	Natural Products	Comment (Nat. Pro.)	Rev.	Reac.
ATP + choline	Homo sapiens	-	ADP + phosphocholine	-	?

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	P35790	-	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
ATP + choline	-	Homo sapiens	ADP + phosphocholine	-	?

Synonyms

Synonyms	Comment	Organism
choline kinase alpha1	-	Homo sapiens
CKalpha1	-	Homo sapiens

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.0006	-	at pH 8.5 and 37°C	Homo sapiens	4-(4-chloro-N-methylanilino)-1-[4-[(4-pyrrolidinopyridinium-1-yl)methyl]benzyl]pyridinium dibromide
0.0007	-	at pH 8.5 and 37°C	Homo sapiens	4-(4-chloro-N-methylanilino)-1-(4-[4-[(4-dimethylaminopyridinium-1-yl)methyl]phenethyl]benzyl)pyridinium dibromide
0.0008	-	at pH 8.5 and 37°C	Homo sapiens	4-(dimethylamino)-1-(4-[4-[(4-pyrrolidinopyridinium-1-yl)-methyl]phenyl]benzyl)pyridinium dibromide
0.0009	-	at pH 8.5 and 37°C	Homo sapiens	4-(dimethylamino)-1-[4-(4-[4-[(4-pyrrolidinopyridinium-1-yl)-methyl]phenyl]butyl)benzyl]pyridinium dibromide
0.0009	-	at pH 8.5 and 37°C	Homo sapiens	4-(4-chloro-N-methylanilino)-1-[4-[(4-dimethylaminopyridinium-1-yl)methyl]benzyl]pyridinium dibromide
0.0012	-	at pH 8.5 and 37°C	Homo sapiens	4-(dimethylamino)-1-(4-[4-[(4-pyrrolidinopyridinium-1-yl)-methyl]phenethyl]benzyl)pyridinium dibromide
0.0012	-	at pH 8.5 and 37°C	Homo sapiens	4-(4-chloro-N-methylanilino)-1-[4-(4-[4-[(4-dimethylaminopyridinium-1-yl)methyl]phenyl]butyl)benzyl]pyridinium dibromide
0.0015	-	at pH 8.5 and 37°C	Homo sapiens	4-(4-chloro-N-methylanilino)-1-[4-(4-[4-[(4-pyrrolidinopyridinium-1-yl)methyl]phenyl]butyl)benzyl]pyridinium dibromide
0.0015	-	at pH 8.5 and 37°C	Homo sapiens	4-(4-chloro-N-methylanilino)-1-(4-[4-[(4-dimethylaminopyridinium-1-yl)methyl]phenyl]benzyl)pyridinium dibromide
0.0022	-	at pH 8.5 and 37°C	Homo sapiens	4-(4-chloro-N-methylanilino)-1-(4-[4-[(4-pyrrolidinopyridinium-1-yl)methyl]phenyl]benzyl)pyridinium dibromide
0.0025	-	at pH 8.5 and 37°C	Homo sapiens	4-(4-chloro-N-methylanilino)-1-(4-[4-[(4-pyrrolidinopyridinium-1-yl)methyl]phenethyl]benzyl)pyridinium dibromide
0.008	-	at pH 8.5 and 37°C	Homo sapiens	4-(dimethylamino)-1-[4-[(4-pyrrolidinopyridinium-1-yl)methyl]-benzyl]pyridinium dibromide

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Release 2023.1 (January 2023)