Ligand name: 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one
PDB ligand accession: 52P
DrugBank: DB07138
PubChem: 3038525
ChEMBL: CHEMBL119385
InChI Key: VEPKQEUBKLEPRA-UHFFFAOYSA-N
SMILES: c1cc(c(c(c1)Cl)C2=C3C=CC(=NN3C=NC2=O)Sc4ccc(cc4F)F)Cl
Drug action: inhibitor

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organosulfur compounds
    • Class: Thioethers
      • Subclass: Aryl thioethers

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
3FC1	Download	Experimental	e3fc1X1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
3HP5	Download	Experimental	e3hp5A1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
3ZSI	Download	Experimental	e3zsiA2	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot