Ligand name: 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
PDB ligand accession: 3E8
DrugBank: DB15133
PubChem: 25171648
ChEMBL: CHEMBL3402762
InChI Key: AHYMHWXQRWRBKT-UHFFFAOYSA-N
SMILES: CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N
Drug action: inhibitor

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Diazines
      • Subclass: Pyridazines and derivatives

List of drug binding-associated PTMs

List of PDB structures and/or AlphaFold models with target protein P08581

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
4R1V	Download	Experimental	e4r1vA1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
8AU5	Download	Experimental	e8au5A1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
8AW1	Download	Experimental	e8aw1A1 e8aw1A1 e8aw1B1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
8AU3	Download	Experimental	e8au3A1 e8au3B1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot