Ligand name: N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PDB ligand accession: 72F
DrugBank: n/a
PubChem: 137348553
ChEMBL: n/a
InChI Key: JDCJZTAGQPRSAO-QFIPXVFZSA-N
SMILES: Cc1ccc(cc1C#Cc2c3cncnc3n(c2CC(C#N)C(=O)NC)CCOC)NC(=O)c4cccc(c4)C(F)(F)F
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 P00523

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
5SYS	Download	Experimental	e5sysA1 e5sysB1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot