octopamine   Click here for help

GtoPdb Ligand ID: 2149

Comment: Please note that the two PDB links in the table above represent (R)-octopamine and (S)-octopamine respectively. All other database entries linked to above do not specify stereochemistry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 66.48
Molecular weight 153.08
XLogP 0.13
No. Lipinski's rules broken 0
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Canonical SMILES NCC(c1ccc(cc1)O)O
Isomeric SMILES NCC(c1ccc(cc1)O)O
InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
Natural/Endogenous Targets
TA1 receptor
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TA1 receptor Rn Agonist Full agonist 5.9 pEC50 - 3
pEC50 5.9 [3]
TA1 receptor Mm Agonist Full agonist 5.4 – 5.8 pEC50 - 4,7
pEC50 5.4 – 5.8 [4,7]
TA1 receptor Hs Agonist Full agonist 4.8 – 5.8 pEC50 - 1-2,4-6
pEC50 4.8 – 5.8 [1-2,4-6]
Additional information and targets (data relate to human unless otherwise stated)
Description Data Reference
Ligand mentioned in the following text fields