sumatriptan

Ligand id: 54

Name: sumatriptan

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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 GtoPdb and ChEMBL (where available) across species

Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
5-HT1D receptor Hs 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 Hs Agonist Full agonist 7.2 – 7.9 pKi - 1-2,16,22
pKi 7.2 – 7.9 [1-2,16,22]
5-HT1B receptor Hs 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-HT7 receptor Rn Antagonist Antagonist 6.2 – 6.6 pKi - 20-21
pKi 6.2 – 6.6 [20-21]
5-HT1A receptor Hs Agonist Full agonist 6.0 pKi - 16
pKi 6.0 [16]
5-HT7 receptor Hs Antagonist Antagonist 5.7 – 6.0 pKi - 4,9
pKi 5.7 – 6.0 [4,9]
5-ht1e receptor Hs 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 Hs Antagonist Antagonist 5.6 pKi - 10
pKi 5.6 [10]
5-HT5A receptor Hs Agonist Full agonist 5.3 pKi - 6,19
pKi 5.3 [6,19]
5-HT6 receptor Rn Antagonist Antagonist 5.2 pKi - 5
pKi 5.2 [5]
5-HT5A receptor Mm Agonist Full agonist 4.8 pKi - 6,13
pKi 4.8 [6,13]
5-HT1F receptor Hs Agonist Full agonist 7.2 pIC50 - 12
pIC50 7.2 [12]