Ligand name: (3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
PDB ligand accession: EJP
DrugBank: n/a
PubChem: 132471860
ChEMBL: CHEMBL4100398
InChI Key: JWKONLKXWPCOJF-IBGZPJMESA-N
SMILES: CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Benzoxazepines
      • Subclass: None

List of PDB structures and/or AlphaFold models with target protein Q13546

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
6C4D	Download	Experimental	e6c4dA1 e6c4dB1 e6c4dC1 e6c4dD1	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