harmine   Click here for help

GtoPdb Ligand ID: 9352

PDB Ligand Immunopharmacology Ligand
Comment: Harmine is a plant-derived β-carboline alkaloid that has psychoactive activity. It has been reported as an inhibitor of dual specificity tyrosine phosphorylation regulated kinases of the Dyrk1 subfamily [1,3] and monoamine oxidase A [4-5,7]. Harmine has been tested in preclincal studies for antidepressant potential [2]
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 37.91
Molecular weight 212.09
XLogP 2.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)[nH]c1c2ccnc1C
Isomeric SMILES COc1ccc2c(c1)[nH]c1c2ccnc1C
InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
InChI Key BXNJHAXVSOCGBA-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole
Database Links Click here for help
GtoPdb PubChem SID 328083454
PubChem CID 5280953
RCSB PDB Ligand HRM
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SynPHARM 83925 (in complex with dual specificity tyrosine phosphorylation regulated kinase 1A)

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Tocris
Harmine
Cat. No. 5075