Ligand name: N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide
PDB ligand accession: 2R9
DrugBank: DB11586
PubChem: 16076883
ChEMBL: CHEMBL2105735
InChI Key: XRWSZZJLZRKHHD-WVWIJVSJSA-N
SMILES: CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic acids and derivatives
    • Class: Carboxylic acids and derivatives
      • Subclass: Amino acids, peptides, and analogues

List of PDB structures and/or AlphaFold models with target protein A8DG50

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
4WH6	Download	Experimental	e4wh6A1	cradle loop barrel	LigPlot
4NWL	Download	Experimental	e4nwlA1 e4nwlB1	cradle loop barrel cradle loop barrel	LigPlot