Ligand name: Entrectinib
PDB ligand accession: YMX
DrugBank: DB11986
InChI Key: HAYYBYPASCDWEQ-UHFFFAOYSA-N
SMILES: CN1CCN(CC1)c2ccc(c(c2)NC3CCOCC3)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F
Drug action: inhibitor

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Diazinanes
      • Subclass: Piperazines

List of PDB structures and/or AlphaFold models with target protein Q16620

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name
Q16620	Download	Predicted	Q16620_F1_nD3 Q16620_F1_nD5 Q16620_F1_nD2	Immunoglobulin-like beta-sandwich Protein kinase/SAICAR synthase/ATP-grasp Immunoglobulin-like beta-sandwich
1HCF		Predicted	e1hcfX1 e1hcfY1
1WWB		Predicted	e1wwbX1
4ASZ		Predicted	e4aszA1
4AT3		Predicted	e4at3A1
4AT4		Predicted	e4at4A1
4AT5		Predicted	e4at5A1
5MO9		Predicted	e5mo9X1