BGT-226 [Ligand Id: 7951] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL3218578 (BGT-226, NVP-BGT226)
  • phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha/PI3-kinase p110-alpha subunit in Human [ChEMBL: CHEMBL4005] [GtoPdb: 2153] [UniProtKB: P42336]
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  • phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta/PI3-kinase p110-beta subunit in Human [ChEMBL: CHEMBL3145] [GtoPdb: 2154] [UniProtKB: P42338]
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  • phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma/PI3-kinase p110-gamma subunit in Human [ChEMBL: CHEMBL3267] [GtoPdb: 2156] [UniProtKB: P48736]
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  • mechanistic target of rapamycin kinase/Serine/threonine-protein kinase mTOR in Human [ChEMBL: CHEMBL2842] [GtoPdb: 2109] [UniProtKB: P42345]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha/PI3-kinase p110-alpha subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4005] [GtoPdb: 2153] [UniProtKB: P42336]
ChEMBL PIK3alpha Activity Assay: 1. Preparation of test reagents{circle around (1)} 1x kinase buffer (50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS, 2 mM DTT);{circle around (2)} 4x kinase solution (added PI3K a kinase to 1x kinase buffer to provide 4x kinase solution with a final concentration of 1.65 nM);{circle around (3)} 2x substrate solution (added the substrates of PIP2 and ATP into 1x kinase buffer to provide 2x substrate solution with PIP2 final concentration of 50 uM and ATP final concentration of 25 uM);{circle around (4)} 4x test substance solutions (100x test substance solutions with different concentration gradients were prepared using 100% DMSO, and diluted 25-fold with 1x kinase buffer to give 4x test substance solutions with different concentration gradients);{circle around (5)} Invitrogen's activity test kit with the test solution was kept stand to room temperature. 2. 2.5 uL of 4x test solution was added to a 384-well plate in parallel; 3. added 2.54 uL of 4x kinase solution and incubated for 10 min; 4. then added 5 uL of 2x solutions of PIP2 and ATP substrates and incubated for 1 h at room temperature; 5. finally, added 10 uL of test solution to quench the reaction, and read after 15 min; 6. IC50 value was obtained via curve fitting. Inhibition rate (%)=(sample value-minimum)/(maximum-minimum)x100. B 7.38 pIC50 41.91 nM IC50 US-9284315-B2. Three-ring PI3K and/or mTOR inhibitor (2016)
ChEMBL Inhibition of PI3Kalpha (unknown origin) B 8.4 pIC50 4 nM IC50 Bioorg Med Chem (2018) 26: 4537-4543 [PMID:30077608]
GtoPdb - - 8.4 pIC50 4 nM IC50 Ann. Oncol. (2012) 23: 2399-408 [PMID:22357447]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta/PI3-kinase p110-beta subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3145] [GtoPdb: 2154] [UniProtKB: P42338]
GtoPdb - - 7.2 pIC50 63 nM IC50 Ann. Oncol. (2012) 23: 2399-408 [PMID:22357447]
ChEMBL Inhibition of PI3Kbeta (unknown origin) B 7.2 pIC50 63 nM IC50 Bioorg Med Chem (2018) 26: 4537-4543 [PMID:30077608]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma/PI3-kinase p110-gamma subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3267] [GtoPdb: 2156] [UniProtKB: P48736]
GtoPdb - - 7.42 pIC50 38 nM IC50 Ann. Oncol. (2012) 23: 2399-408 [PMID:22357447]
ChEMBL Inhibition of PI3Kgamma (unknown origin) B 7.42 pIC50 38 nM IC50 Bioorg Med Chem (2018) 26: 4537-4543 [PMID:30077608]
mechanistic target of rapamycin kinase/Serine/threonine-protein kinase mTOR in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2842] [GtoPdb: 2109] [UniProtKB: P42345]
ChEMBL mTOR Activity Assay: 1. Preparation of test reagents {circle around (1)} 1x kinase buffer (50 mM HEPES, pH 7.5, 10 mM MgCl2, 1 mM EGTA, 3 mM MnCl, 0.01% Tween-20, 2 mM DTT); {circle around (2)} 4x kinase solution (added mTOR kinase to 1x kinase buffer to provide 4x kinase solution with a final concentration of 2.5 nM); {circle around (3)} 2x substrate solution (added the substrates of 4EBP1 and ATP into 1x kinase buffer to provide 2x substrate solution with 4EBP1 final concentration of 50 nM and ATP final concentration of 10.8 uM); {circle around (4)} 4x test substance solutions (100x test substance solutions with different concentration gradients were prepared using 100% DMSO, and diluted 25-fold with 1x kinase buffer to give 4x test substance solutions with different concentration gradients) {circle around (5)} preparation of test solution (test solution containing EDTA and 4EBP1 phosphorylated antibody was prepared using activity test kit with assay buffer, the final concentration of EDTA was 8 mM, and the final concentration of 4EBP1 phosphorylated antibody was 2 nM) 2. 2.5 uL of 4x test solution was added to a 384-well plate in parallel; 3. added 2.54 uL of 4x kinase solution and incubated for 10 min; 4. then added 5 uL of 2x solutions of 4EBP1 and ATP substrates and incubated for 1 h at room temperature; 5. finally, added 10 uL of test solution to quench the reaction, and read after 60 min; 6. IC50 value was obtained via curve fitting. B 8.7 pIC50 1.99 nM IC50 US-9284315-B2. Three-ring PI3K and/or mTOR inhibitor (2016)

ChEMBL data shown on this page come from version 27:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, CibriƔn-Uhalte E, Davies M, Dedman N, Karlsson A, MagariƱos MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]