Ligand name: (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
PDB ligand accession: R1L
DrugBank: DB17709
PubChem: 73388818
ChEMBL: CHEMBL3702854
InChI Key: LCFFREMLXLZNHE-GBOLQPHISA-N
SMILES: CC(C)(C=C(C#N)C(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C7COC7
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 Q06187

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
7L5O	Download	Experimental	e7l5oA1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
7L5P	Download	Experimental	e7l5pA1 e7l5pB1 e7l5pB1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot