Ligand name: 4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
PDB ligand accession: W32
DrugBank: n/a
PubChem: 59484694
ChEMBL: CHEMBL2348415
InChI Key: QRXMEGUJRZKMEO-UHFFFAOYSA-N
SMILES: CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F)NCC1
Drug action: n/a

ClassyFire chemical classification:

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

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
3W32	Download	Experimental	e3w32A1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot