zoledronic acid

Ligand id: 3177

Name: zoledronic acid

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 4
Topological polar surface area 172.73
Molecular weight 272
XLogP -4.32
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 7.1 – 10.1 pKi - 1
pKi 10.1 (Ki 7x10-11 M) [1]
Description: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Conditions: pH 7.7, 37ºC. final Ki
pKi 7.1 (Ki 8.59x10-8 M) [1]
Description: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Conditions: pH 7.7, 37ºC. initial Ki
farnesyl diphosphate synthase Hs Inhibitor Inhibition 6.3 – 8.4 pIC50 - 1,3
pIC50 8.4 (IC50 4.1x10-9 M) [1]
Description: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Conditions: Concentration of substrates: 10µM GPP and IPP in a volume of 100µL. pH 7.7, 37ºC. final IC50
pIC50 8.4 (IC50 4.1x10-9 M) [3]
Description: Inhibition of human FPP synthase expressed in Escherichia coli BL21 (DE3)
Conditions: Substrate concentrations: 50µM GPP and 50µ IPP .pH 7.7, 35ºC.
pIC50 6.3 (IC50 4.753x10-7 M) [1]
Description: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Conditions: Concentration of substrates: 10µM GPP and IPP in a volume of 100µL. pH 7.7, 37ºC. initial IC50
farnesyl diphosphate synthase Rn Inhibitor Inhibition 6.3 pIC50 - 2
pIC50 6.3 (IC50 5x10-7 M) [2]
Description: in vitro using kidney cell lines
Conditions: pH 7.7, 22°C