Ligand name: 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride
PDB ligand accession: O44
DrugBank: n/a
PubChem: 126956694
ChEMBL: CHEMBL4855850
InChI Key: ZBSPMOBILDLOCV-UHFFFAOYSA-N
SMILES: C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)Cc3ccc(cc3)S(=O)(=O)F)Nc4cc(n[nH]4)C5CC5
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
5U8L	Download	Experimental	e5u8lA1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot