compound 82 [PMID: 21332118]   Click here for help

GtoPdb Ligand ID: 8805

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 82 is reported as a pan inhibitor of type I PI3 kinases (PI3Kα/β/γ/δ), with dual activity as a mTOR inhibitor [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 137.67
Molecular weight 476.02
XLogP 3.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(=O)Nc1nc2c(s1)cc(cc2)c1cnc(c(c1)NS(=O)(=O)c1ccc(cc1)F)Cl
Isomeric SMILES CC(=O)Nc1nc2c(s1)cc(cc2)c1cnc(c(c1)NS(=O)(=O)c1ccc(cc1)F)Cl
InChI InChI=1S/C20H14ClFN4O3S2/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(21)23-10-13)26-31(28,29)15-5-3-14(22)4-6-15/h2-10,26H,1H3,(H,24,25,27)
InChI Key YGBMCLDVRUGXOV-UHFFFAOYSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha Hs Inhibitor Inhibition 8.9 pKi - 1
pKi 8.9 (Ki 1.2x10-9 M) [1]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta Hs Inhibitor Inhibition 8.9 pKi - 1
pKi 8.9 (Ki 1.2x10-9 M) [1]
mechanistic target of rapamycin kinase Hs Inhibitor Inhibition 8.7 pKi - 1
pKi 8.7 (Ki 2x10-9 M) [1]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta Hs Inhibitor Inhibition 8.7 pKi - 1
pKi 8.7 (Ki 2x10-9 M) [1]
protein kinase, DNA-activated, catalytic subunit Hs Inhibitor Inhibition 8.5 pKi - 1
pKi 8.5 (Ki 3x10-9 M) [1]
phosphatidylinositol 3-kinase catalytic subunit type 3 Hs Inhibitor Inhibition 7.5 pKi - 1
pKi 7.5 (Ki 3.1x10-8 M) [1]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma Hs Inhibitor Inhibition 8.3 pIC50 - 1
pIC50 8.3 (IC50 4.7x10-9 M) [1]