Ligand name: N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
PDB ligand accession: YY3
DrugBank: DB09330
PubChem: 71496458
ChEMBL: CHEMBL3353410
InChI Key: DUYJMQONPNNFPI-UHFFFAOYSA-N
SMILES: Cn1cc(c2c1cccc2)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=C
Drug action: inhibitor

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Indoles and derivatives
      • Subclass: N-alkylindoles

List of drug binding-associated PTMs

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
4ZAU	Download	Experimental	e4zauA1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
7K1H	Download	Experimental	e7k1hB1 e7k1hA1 e7k1hA1 e7k1hA1 e7k1hC1 e7k1hD1 e7k1hE1 e7k1hE1 e7k1hB1 e7k1hF1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp 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
7JXP	Download	Experimental	e7jxpC1 e7jxpE1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
7JXM	Download	Experimental	e7jxmB1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
6JXT	Download	Experimental	e6jxtA1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
6LUD	Download	Experimental	e6ludA1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
7JXW	Download	Experimental	e7jxwD1 e7jxwA1 e7jxwC1 e7jxwB1	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
6JWL	Download	Experimental	e6jwlA1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
6JX4	Download	Experimental	e6jx4A1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot