2-iodo-melatonin   Click here for help

GtoPdb Ligand ID: 1343

Synonyms: 2-I-MLT | 2-iodomelatonin
PDB Ligand
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 358.02
XLogP 2.68
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I
Isomeric SMILES COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I
InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MT1 receptor Hs Agonist Full agonist 10.2 – 11.0 pKi - 1,3
pKi 10.2 – 11.0 [1,3]
MT2 receptor Hs Agonist Full agonist 9.7 – 10.3 pKi - 1-4
pKi 9.7 – 10.3 [1-4]
Ligand mentioned in the following text fields