[3H]melatonin   Click here for help

GtoPdb Ligand ID: 1357

Synonyms: [3H]-melatonin | [3H]MLT
PDB Ligand  Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 54.12
Molecular weight 232.12
XLogP 1.6
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2
Isomeric SMILES COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2
InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MT1 receptor Hs Agonist Full agonist 9.4 – 9.9 pKd - 1
pKd 9.4 – 9.9 (Kd 4x10-10 – 1.3x10-10 M) [1]
MT2 receptor Hs Agonist Full agonist 9.0 – 9.6 pKd - 1
pKd 9.0 – 9.6 (Kd 9.12x10-10 – 2.8x10-10 M) [1]