Literature summary for 2.7.1.153 extracted from

Smith, A.L.; DAngelo, N.D.; Bo, Y.Y.; Booker, S.K.; Cee, V.J.; Herberich, B.; Hong, F.T.; Jackson, C.L.; Lanman, B.A.; Liu, L.; Nishimura, N.; Pettus, L.H.; Reed, A.B.; Tadesse, S. et al.
Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases (2012), J. Med. Chem., 55, 5188-5219.

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Cloned(Commentary)

Cloned (Comment)	Organism
-	Homo sapiens

Crystallization (Commentary)

Crystallization (Comment)	Organism
cocrystal strucutre of inhibitor 4-(2-((6-methoxypyridin-3-yl)amino)-5-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine bound to catalytic subunit gamma isoform. Compound binds with two hydrogen bonds from the aminotriazine ring to the hinge, with the triazine methyl substituent oriented toward the Tyr867 side chain, and with the 4-methoxypyridine substituent projected into the affinity pocket. The methoxypyridine nitrogen atom makes a hydrogen bond to an ordered water molecule sitting between Tyr867 and Asp841, and the piperazine sulfonamide extended into the ribose pocket	Homo sapiens

Crystallization (Comment)

Organism

cocrystal strucutre of inhibitor 4-(2-((6-methoxypyridin-3-yl)amino)-5-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine bound to catalytic subunit gamma isoform. Compound binds with two hydrogen bonds from the aminotriazine ring to the hinge, with the triazine methyl substituent oriented toward the Tyr867 side chain, and with the 4-methoxypyridine substituent projected into the affinity pocket. The methoxypyridine nitrogen atom makes a hydrogen bond to an ordered water molecule sitting between Tyr867 and Asp841, and the piperazine sulfonamide extended into the ribose pocket

Homo sapiens

Inhibitors

Inhibitors	Comment	Organism
4-(2-((6-methoxypyridin-3-yl)amino)-5-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine	not inhibitory to serine/threonine kinase mTOR; not inhibitory to serine/threonine kinase mTOR	Homo sapiens
4-[2-[(6-methoxypyridin-3-yl)amino]-5-phenylpyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine	not inhibitory to serine/threonine kinase mTOR; not inhibitory to serine/threonine kinase mTOR	Homo sapiens
4-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(6-methoxypyridin-3-yl)amino]pyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine	not inhibitory to serine/threonine kinase mTOR; not inhibitory to serine/threonine kinase mTOR	Homo sapiens
[(4-[2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl]-1,3,5-triazin-2-yl)amino]acetonitrile	lead compound for structure-based design of inhibitors, dual inhibitor of phosphatidylinositol 3-kinase and serine/threonine kinase mTOR; lead compound for structure-based design of inhibitors, dual inhibitor of phosphatidylinositol 3-kinase and serine/threonine kinase mTOR	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	P42336	catalytic subunit alpha isoform	-
Homo sapiens	P48736	catalytic subunit gamma isoform	-

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor
0.000001	-	isoform delta, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-[2-[(6-methoxypyridin-3-yl)amino]-5-phenylpyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine
0.000002	-	isoform beta, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-[2-[(6-methoxypyridin-3-yl)amino]-5-phenylpyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine
0.000002	-	isoform delta, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(6-methoxypyridin-3-yl)amino]pyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine
0.000002	-	isoform delta, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-(2-((6-methoxypyridin-3-yl)amino)-5-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
0.000002	-	isoform gamma, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(6-methoxypyridin-3-yl)amino]pyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine
0.000003	-	isoform alpha, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-[2-[(6-methoxypyridin-3-yl)amino]-5-phenylpyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine
0.000003	-	isoform beta, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(6-methoxypyridin-3-yl)amino]pyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine
0.000004	-	isoform gamma, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-(2-((6-methoxypyridin-3-yl)amino)-5-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
0.000005	-	isoform alpha, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(6-methoxypyridin-3-yl)amino]pyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine
0.000005	-	isoform beta, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-(2-((6-methoxypyridin-3-yl)amino)-5-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
0.000007	-	isoform gamma, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-[2-[(6-methoxypyridin-3-yl)amino]-5-phenylpyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine
0.000009	-	isoform alpha, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	4-(2-((6-methoxypyridin-3-yl)amino)-5-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
0.000052	-	isoform delta, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	[(4-[2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl]-1,3,5-triazin-2-yl)amino]acetonitrile
0.00012	-	isoform gamma, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	[(4-[2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl]-1,3,5-triazin-2-yl)amino]acetonitrile
0.00019	-	isoform beta, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	[(4-[2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl]-1,3,5-triazin-2-yl)amino]acetonitrile
0.00035	-	isoform alpha, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	[(4-[2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl]-1,3,5-triazin-2-yl)amino]acetonitrile