Ligand name: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE
PDB ligand accession: 1UN
DrugBank: DB00220
PubChem: 64143
ChEMBL: CHEMBL584
InChI Key: QAGYKUNXZHXKMR-HKWSIXNMSA-N
SMILES: Cc1c(cccc1O)C(=O)NC(CSc2ccccc2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic acids and derivatives
    • Class: Carboxylic acids and derivatives
      • Subclass: Amino acids, peptides, and analogues

List of PDB structures and/or AlphaFold models with target protein Q50CM2

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
2R5Q	Download	Experimental	e2r5qA1 e2r5qB1 e2r5qC1 e2r5qD1	cradle loop barrel cradle loop barrel cradle loop barrel cradle loop barrel	LigPlot