ibandronic acid   Click here for help

GtoPdb Ligand ID: 3059

Synonyms: Bondronat® | Boniva® | ibandronate
Approved drug PDB Ligand
ibandronic acid is an approved drug (EMA (1996))
Compound class: Synthetic organic
Comment: Ibandronic acid is a potent bisphosphonate drug.
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2D Structure
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Physico-chemical Properties
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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
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Canonical SMILES CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C
InChI InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
farnesyl diphosphate synthase Primary target of this compound 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