atorvastatin

Ligand id: 2949

Name: atorvastatin

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 111.79
Molecular weight 558.25
XLogP 8.02
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Enzymes Catalysing Reactions with this Compound as a Substrate or Product
Enzyme EC number Reaction Reference
CYP3A4 2
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
hydroxymethylglutaryl-CoA reductase Inhibitor Competitive 7.8 pKi - 1
pKi 7.8 (Ki 1.4x10-8 M) [1]
Description: In vitro inhibition of HMG-CoA reductase
Conditions: pH 6.8, 37°C concentrations of substrates: 100µM HMG-CoA, 270µM NADPH. Human HMG-COA reductase catalytic domain was expressed in Escherichia coli BL(DE3) cells and purified using a GST affinity column.
hydroxymethylglutaryl-CoA reductase Inhibitor Competitive 8.1 pIC50 - 3
pIC50 8.1 (IC50 8x10-9 M) [3]
Selectivity at rat enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
hydroxymethylglutaryl-CoA reductase Inhibitor Competitive 8.9 pIC50 - 5
pIC50 8.9 (IC50 1.16x10-9 M) [5]
Description: in vitro inhibition of cholesterol synthesis
Conditions: Inhibition IC50 values measured in primary rat hepatocytes