digeranyl bisphosphonate

Ligand id: 3187

Name: digeranyl bisphosphonate

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 134.68
Molecular weight 448.21
XLogP 3.43
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

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

Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
geranylgeranyl diphosphate synthase Hs Inhibitor Inhibition 6.0 – 6.7 pIC50 - 1-2
pIC50 6.7 (IC50 2x10-7 M) [2]
Description: recombinant human protein expressed in BL21 gold bacteria, purified, in vitro assay
Conditions: pH 7.5, 37°C. Substrate concentrations: 20µM FPP, 40µM IPP and 207micro;M GPP.
pIC50 6.0 [1]
Description: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Conditions: pH 7.0, 37°C. Concentration of substrate: 25µM FPP or GPP