Ligand name: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide
PDB ligand accession: ROC
DrugBank: DB01232
PubChem: 441243
ChEMBL: CHEMBL114
InChI Key: QWAXKHKRTORLEM-UGJKXSETSA-N
SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(Cc3ccccc3)NC(=O)C(CC(=O)N)NC(=O)c4ccc5ccccc5n4)O
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Quinolines and derivatives
      • Subclass: Quinoline carboxamides

List of PDB structures and/or AlphaFold models with target protein P04585

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
4Q5M	Download	Experimental	e4q5mA1	cradle loop barrel	LigPlot
1HXB	Download	Experimental	e1hxbA1 e1hxbB1	cradle loop barrel cradle loop barrel	LigPlot
3N3I	Download	Experimental	e3n3iA1	cradle loop barrel	LigPlot