Ligand name: 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium
PDB ligand accession: 8BM
DrugBank: n/a
PubChem: 124222449
ChEMBL: CHEMBL4206604
InChI Key: ACTNABQUCQIOKX-FQEVSTJZSA-N
SMILES: CC(C)n1cnc2c1nc(nc2Nc3ccc(cc3)N4CCN(CC4)C)NC5CCN(C5)C(=O)C
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Diazinanes
      • Subclass: Piperazines

List of PDB structures and/or AlphaFold models with target protein P00533

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
5UGA	Download	Experimental	e5ugaA1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
5UGB	Download	Experimental	e5ugbA1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot