sumatriptan

Ligand id: 54

Name: sumatriptan

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 73.58
Molecular weight 295.14
XLogP 0.97
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 GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
5-HT1D receptor Agonist Full agonist 8.0 – 8.7 pKi - 8,11,15-16,23
pKi 8.0 – 8.7 (Ki 1x10-8 – 1.99x10-9 M) [8,11,15-16,23]
5-HT1F receptor Agonist Full agonist 7.2 – 7.9 pKi - 1-2,16,22
pKi 7.2 – 7.9 [1-2,16,22]
5-HT1B receptor Agonist Partial agonist 6.5 – 8.1 pKi - 7,11,15-18,23
pKi 6.5 – 8.1 (Ki 3.16x10-7 – 7.94x10-9 M) [7,11,15-18,23]
5-HT1A receptor Agonist Full agonist 6.0 pKi - 16
pKi 6.0 [16]
5-HT7 receptor Antagonist Antagonist 5.7 – 6.0 pKi - 4,9
pKi 5.7 – 6.0 [4,9]
5-ht1e receptor Agonist Full agonist 5.6 – 5.8 pKi - 2-3,14,16,18
pKi 5.6 – 5.8 [2-3,14,16,18]
5-HT6 receptor Antagonist Antagonist 5.6 pKi - 10
pKi 5.6 [10]
5-HT5A receptor Agonist Full agonist 5.3 pKi - 6,19
pKi 5.3 [6,19]
5-HT1F receptor Agonist Full agonist 7.2 pIC50 - 12
pIC50 7.2 [12]
Selectivity at mouse GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
5-HT5A receptor Agonist Full agonist 4.8 pKi - 6,13
pKi 4.8 [6,13]
Selectivity at rat GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
5-HT7 receptor Antagonist Antagonist 6.2 – 6.6 pKi - 20-21
pKi 6.2 – 6.6 [20-21]
5-HT6 receptor Antagonist Antagonist 5.2 pKi - 5
pKi 5.2 [5]