Ligand name: N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
PDB ligand accession: 8BS
DrugBank: n/a
PubChem: 137348700
ChEMBL: n/a
InChI Key: XWNKXCUQRQRAFF-GHMZBOCLSA-N
SMILES: CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C)Nc4cn(nc4OC)C
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Imidazopyrimidines
      • Subclass: Purines and purine derivatives

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
7JXI	Download	Experimental	e7jxiD1 e7jxiA1 e7jxiC1 e7jxiC1 e7jxiD1 e7jxiB1	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
7JXK	Download	Experimental	e7jxkA1 e7jxkD1 e7jxkC1 e7jxkF1 e7jxkE1	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
5UGC	Download	Experimental	e5ugcA1	Protein kinase/SAICAR synthase/ATP-grasp	LigPlot
6Z4D	Download	Experimental	e6z4dA1 e6z4dB1	Protein kinase/SAICAR synthase/ATP-grasp Protein kinase/SAICAR synthase/ATP-grasp	LigPlot