2-iodo-melatonin


SMILES COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I
InChIKey FJDDSMSDZHURBJ-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 4
Molecular weight (Da) 358.0

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 6ME4 7VGY

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MT1 MTR1A Human Melatonin A pKi 10.2 10.6 11.0 Guide to Pharmacology
MT2 MTR1B Human Melatonin A pKi 9.7 10.0 10.3 Guide to Pharmacology
MT1 MTR1A Human Melatonin A pKi 10.1 10.39 10.89 ChEMBL
MT2 MTR1B Human Melatonin A pKi 9.66 9.76 9.82 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
TSH TSHR Human Glycoprotein hormone A Potency 6.1 6.1 6.1 ChEMBL
MT1 MTR1A Human Melatonin A pIC50 9.0 9.0 9.0 ChEMBL