Ligand name: (2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
PDB ligand accession: 4YH
DrugBank: n/a
PubChem: 92305
ChEMBL: CHEMBL36148
InChI Key: SGTNSNPWRIOYBX-MHZLTWQESA-N
SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Benzenoids
    • Class: Benzene and substituted derivatives
      • Subclass: Phenylbutylamines

List of PDB structures and/or AlphaFold models with target protein Q9KAX3

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
5C6O	Download	Experimental	e5c6oA1 e5c6oA2	Type II ABC exporter transmembrane domain fold Type II ABC exporter transmembrane domain fold	LigPlot