Ligand name: 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE
PDB ligand accession: STI
DrugBank: DB00619
PubChem: 5291
ChEMBL: CHEMBL941
InChI Key: KTUFNOKKBVMGRW-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Benzenoids
    • Class: Benzene and substituted derivatives
      • Subclass: Anilides

List of PDB structures and/or AlphaFold models with target protein P00520

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
3MS9	Download	Experimental	e3ms9A1 e3ms9B1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
6HD4	Download	Experimental	e6hd4A1 e6hd4B1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
3MSS	Download	Experimental	e3mssA1 e3mssB1 e3mssC1 e3mssD1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
1IEP	Download	Experimental	e1iepA1 e1iepB1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
3K5V	Download	Experimental	e3k5vA1 e3k5vB1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
6HD6	Download	Experimental	e6hd6A1 e6hd6B1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
1OPJ	Download	Experimental	e1opjA1 e1opjB1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot