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Literature summary for 2.7.3.2 extracted from

  • Bretonnet, A.S.; Jochum, A.; Walker, O.; Krimm, I.; Goekjian, P.; Marcillat, O.; Lancelin, J.M.
    NMR screening applied to the fragment-based generation of inhibitors of creatine kinase exploiting a new interaction proximate to the ATP binding site (2007), J. Med. Chem., 50, 1865-1875.
    View publication on PubMed

Crystallization (Commentary)

Crystallization (Comment) Organism
NMR screening of inhibitors docked to the crystal structure of enzyme. A phenylfuroic acid may enter into a pocket adjacent to the nucleotide binding site Oryctolagus cuniculus

Inhibitors

Inhibitors Comment Organism Structure
5-(4-([(benzoylphenyl)amino]carbonyl)phenyl)-2-furoic acid 35% inhibition, docking energy -49.5 kcal/mol Oryctolagus cuniculus
5-(4-([(biphenyl-4-ylmethyl)amino]carbony)phenyl)-2-furoic acid 63% inhibition, docking energy -51.8 kcal/mol Oryctolagus cuniculus
5-(4-benzoylbiphenyl-4-yl)-2-furoic acid 63% inhibition, docking energy -46.3 kcal/mol Oryctolagus cuniculus
5-(4-[(benzylamino)carbonyl]phenyl)-2-furoic acid 20% inhibition, docking energy -47.4 kcal/mol Oryctolagus cuniculus
5-(4-[[(benzoylphenyl)amino]carbonyl]phenyl)-2-furoic acid
-
Oryctolagus cuniculus
5-(4-[[(biphenyl-4-ylmethyl)amino]carbony]phenyl)-2-furoic acid
-
Oryctolagus cuniculus
5-[4-[(benzylamino)carbonyl]phenyl]-2-furoic acid
-
Oryctolagus cuniculus

Organism

Organism UniProt Comment Textmining
Oryctolagus cuniculus
-
-
-

Source Tissue

Source Tissue Comment Organism Textmining
muscle
-
Oryctolagus cuniculus
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
ATP + creatine
-
Oryctolagus cuniculus ADP + phosphocreatine
-
?

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.025
-
5-(4-([(benzoylphenyl)amino]carbonyl)phenyl)-2-furoic acid
-
Oryctolagus cuniculus
0.025
-
5-(4-[[(benzoylphenyl)amino]carbonyl]phenyl)-2-furoic acid
-
Oryctolagus cuniculus