Ligand name: 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid
PDB ligand accession: 6AK
DrugBank: n/a
PubChem: 118406960
ChEMBL: CHEMBL4086356
InChI Key: BDINUPBROUJUMH-UHFFFAOYSA-N
SMILES: Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cc(cc6c5ccn6C)C(=O)O)c7c(nn(c7C)C)C)Cl
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Indoles and derivatives
      • Subclass: Indolecarboxylic acids and derivatives

List of PDB structures and/or AlphaFold models with target protein P0AEX9

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
6DM8	Download	Experimental	e6dm8A2 e6dm8A3 e6dm8G1 e6dm8G2 e6dm8G3 e6dm8B2 e6dm8C2 e6dm8D3 e6dm8C2 e6dm8D2 e6dm8D3 e6dm8D1 e6dm8E1 e6dm8F2 e6dm8A2 e6dm8A3 e6dm8G2 e6dm8H1 e6dm8H2	Periplasmic binding protein-like II Toxins' membrane translocation domains Toxins' membrane translocation domains Periplasmic binding protein-like II Periplasmic binding protein-like II Toxins' membrane translocation domains Toxins' membrane translocation domains Periplasmic binding protein-like II Toxins' membrane translocation domains Periplasmic binding protein-like II Periplasmic binding protein-like II Toxins' membrane translocation domains Periplasmic binding protein-like II Periplasmic binding protein-like II Periplasmic binding protein-like II Toxins' membrane translocation domains Periplasmic binding protein-like II Periplasmic binding protein-like II Periplasmic binding protein-like II	LigPlot