ibandronic acid

Ligand id: 3059

Name: ibandronic acid

IUPHAR Pharmacology Education Project (PEP) logo

View more information in the IUPHAR Pharmacology Education Project: ibandronic acid

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 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
farnesyl diphosphate synthase Hs Inhibitor Inhibition 6.7 pKi - 1
pKi 6.7 (Ki 1.95x10-7 M) [1]
squalene synthase Rn 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 Rn 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