Ligand id: 5483

Name: gabapentin

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Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 63.32
Molecular weight 171.13
XLogP 1.39
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

Bioactivity Comments
Gabapentin inhibits binding of [3H]gabapentin to the pig brain VGCC α2δ subunit with an IC50 of 50nM [5] and inhibits [3H]L-leucine interaction with the mouse homologue with an IC50 of 120nM [10]. Gabapentin has a Kd of 29nM at the α2δ subunit isolated from rat skeletal muscle [5]. However, we have been unable to find publicly available bioactivity data for this drug at its proposed human molecular target(s) to substantiate its MMOA, and have therefore not tagged a primary drug target.
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Kv7.5 Hs Activator Activation 8.7 pEC50 - 8
pEC50 8.7 (EC50 1.9x10-9 M) [8]
Kv7.3 Hs Activator Activation 8.3 pEC50 - 8
pEC50 8.3 (EC50 5.3x10-9 M) [8]
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