Ligand name: 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
PDB ligand accession: 469
DrugBank: DB05412
PubChem: 9871074
ChEMBL: CHEMBL514201
InChI Key: ZMELOYOKMZBMRB-DLBZAZTESA-N
SMILES: CC1CN(C(CN1C(=O)c2cc3c(cc2Cl)n(cc3C(=O)C(=O)N(C)C)C)C)Cc4ccc(cc4)F
Drug action: modulator

ClassyFire chemical classification:

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

List of drug binding-associated PTMs

List of PDB structures and/or AlphaFold models with target protein Q16539

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
3ZSH	Download	Experimental	e3zshA2	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
3HUB	Download	Experimental	e3hubA1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot