Ligand name: 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one
PDB ligand accession: 85S
DrugBank: n/a
PubChem: 132209868
ChEMBL: CHEMBL4071580
InChI Key: BYWWTRGEAVDHNY-UHFFFAOYSA-N
SMILES: CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5C6CCOCC6
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 P42336

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
5UBR	Download	Experimental	e5ubrA4	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot