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 ChEMBL and GtoPdb across species (New!)

Selectivity at human enzymes
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Target Type Action Affinity Units Concentration range (M) Reference
geranylgeranyl diphosphate synthase 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