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Literature summary for 2.7.13.3 extracted from

  • Goswami, M.; Wilke, K.; Carlson, E.
    Rational design of selective adenine-based scaffolds for inactivation of bacterial histidine kinases (2017), J. Med. Chem., 60, 8170-8182 .
    View publication on PubMedView publication on EuropePMC
Search for more literature for 2.7.13.3

Inhibitors

Inhibitors Comment Organism Structure
2-chloro-9-D-ribofuranosyl-9H-purin-6-amine
-
 Thermotoga maritima
2-chloro-9-methyl-9H-purin-6-amine
-
 Thermotoga maritima
2-chloro-9H-purin-6-amine
-
 Thermotoga maritima
6-(2,6-dimethylmorpholin-4-yl)-9H-purine lead compound for inhibitor development Thermotoga maritima
6-chloro-9-D-ribofuranosyl-9H-purin-2-amine
-
 Thermotoga maritima
additional information not inhibitory at 1.25 mM: idelalisib, ibrutinib; structure-activity relationship assessment of adenine-based inhibitors using biochemical and docking methods. Interaction of an inhibitor's amine group with the conserved active-site Asp is essential for activity and likely dictates its orientation in the binding pocket. A N-NH-N triad in the inhibitor scaffold is highly preferred for binding to conserved Gly:Asp:Asn residues. Hydrophobic electron-withdrawing groups at several positions in the adenine core enhance potency. Groups that target the ATP-lid portion of the catalytic domain, such as a six-membered ring, confer selectivity for histidine kinases Thermotoga maritima
N,N-dipropyl-9H-purin-6-amine lead compound for inhibitor development Thermotoga maritima
N-(2-phenylethyl)-9H-purin-6-amine lead compound for inhibitor development Thermotoga maritima
N-(3,3,5-trimethylcyclohexyl)-9H-purin-6-amine lead compound for inhibitor development Thermotoga maritima
N-phenyl-9H-purin-6-amine does not aggregate HK853 even at above 1.25 mM Thermotoga maritima

Organism

Organism UniProt Comment Textmining
Thermotoga maritima Q9WZV7
-
-
Thermotoga maritima DSM 3109 Q9WZV7
-
-

Synonyms

Synonyms Comment Organism
HK853
-
 Thermotoga maritima
TM_0853
-
 Thermotoga maritima

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0073
-
 23°C, pH not specified in the publication Thermotoga maritima N-phenyl-9H-purin-6-amine
0.0496
-
 23°C, pH not specified in the publication Thermotoga maritima N,N-dipropyl-9H-purin-6-amine
0.095
-
 23°C, pH not specified in the publication Thermotoga maritima 2-chloro-9-methyl-9H-purin-6-amine
0.0953
-
 23°C, pH not specified in the publication Thermotoga maritima 6-(2,6-dimethylmorpholin-4-yl)-9H-purine
0.118
-
 23°C, pH not specified in the publication Thermotoga maritima 6-chloro-9-D-ribofuranosyl-9H-purin-2-amine
0.126
-
 23°C, pH not specified in the publication Thermotoga maritima 2-chloro-9-D-ribofuranosyl-9H-purin-6-amine
0.131
-
 23°C, pH not specified in the publication Thermotoga maritima N-(3,3,5-trimethylcyclohexyl)-9H-purin-6-amine
0.145
-
 23°C, pH not specified in the publication Thermotoga maritima N-(2-phenylethyl)-9H-purin-6-amine
0.156
-
 23°C, pH not specified in the publication Thermotoga maritima 2-chloro-9H-purin-6-amine