ibandronic acid

Ligand id: 3059

Name: ibandronic acid

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 158.15
Molecular weight 319.09
XLogP -2.11
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
farnesyl diphosphate synthase Inhibitor Inhibition 6.7 pKi - 1
pKi 6.7 (Ki 1.95x10-7 M) [1]
Selectivity at rat enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
squalene synthase Inhibitor Inhibition 6.2 pIC50 - 2
pIC50 6.2 (IC50 6.4x10-7 M) [2]
Description: Inhibition of squalene synthase in rat liver microsomes assessed as conversion of [1-3H]FPP to [3H]squalene level after 60 mins by liquid scintillation counting
Conditions: 0.02µCi FPP, 2mM NADPH. 30°C, assay performed in duplicate
farnesyl diphosphate synthase Inhibitor Inhibition 5.1 pIC50 - 3
pIC50 5.1 (7.4x10-6 M) [3]
Description: in vitro using kidney cell lines
Conditions: pH 7.7, 22°C