zoledronic acid

Ligand id: 3177

Name: zoledronic acid

IUPHAR Pharmacology Education Project (PEP) logo

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

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 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 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 Inhibitor Inhibition 6.3 – 8.4 pIC50 - 1,3
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 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 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
Selectivity at rat 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 pIC50 - 2
pIC50 6.3 (IC50 5x10-7 M) [2]
Description: in vitro using kidney cell lines
Conditions: pH 7.7, 22°C