Ligand id: 7878

Name: buparlisib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 89.63
Molecular weight 410.17
XLogP 1.4
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
Surface plasmon resonance (SPR) analysis of target residence time (τ) reported by Willemsen-Seegers et al. (2016) confirms the pan-PI3K profile of buparlisib as evaluated by IC50 analysis in kinase assays [4]. At high concentration (> 1 μmol/L) buparlisib has off-target activity, by directly binding to tubulin, inhibiting microtubule dynamics which causes cell cycle arrest [1].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha Hs Inhibitor Inhibition 7.5 pIC50 - 2
pIC50 7.5 (IC50 3x10-8 M) [2]