Ligand name: SIMOCYCLINONE D8
PDB ligand accession: SM8
DrugBank: n/a
PubChem: 54734246
ChEMBL: n/a
InChI Key: PLEGMCYXNQPJNV-VHSVXIAXSA-N
SMILES: CC1C(C(CC(O1)c2ccc3c(c2O)C(C45C(CC6(CC(=CC(=O)C6(C4(C3=O)O5)O)C)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O)C
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Phenylpropanoids and polyketides
    • Class: Coumarins and derivatives
      • Subclass: Hydroxycoumarins

List of PDB structures and/or AlphaFold models with target protein Q9AMH9

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
2Y30	Download	Experimental	e2y30B3 e2y30A4 e2y30B2 e2y30A3 e2y30A4 e2y30B2	HTH Tetracyclin repressor-like, C-terminal domain Tetracyclin repressor-like, C-terminal domain HTH Tetracyclin repressor-like, C-terminal domain Tetracyclin repressor-like, C-terminal domain	LigPlot