alendronate

Ligand id: 3141

Name: alendronate

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Structure and Physico-chemical Properties

2D Structure
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 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 6.3 – 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]