Ligand id: 3141

Name: alendronate

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Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 5
Topological polar surface area 180.93
Molecular weight 249.02
XLogP -4.3
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
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
farnesyl diphosphate synthase Hs Inhibitor Inhibition 6.3 – 7.3 pIC50 - 1-2
pIC50 7.3 (IC50 5x10-8 M) [2]
Description: In vitro inhibition of recombinant human protein expressed in E coli.
Conditions: Substrate concentrations: 2nmol IPP and 2nmol GPP in a total volume of 50 µl. pH 7.7, 37ÂșC
pIC50 6.3 (IC50 4.6x10-7 M) [1]