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 P03367

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
3PWR	Download	Experimental	e3pwrA1 e3pwrB1	cradle loop barrel cradle loop barrel	LigPlot
3UFN	Download	Experimental	e3ufnA1 e3ufnB1	cradle loop barrel cradle loop barrel	LigPlot
3TL9	Download	Experimental	e3tl9B1 e3tl9A1	cradle loop barrel cradle loop barrel	LigPlot
3TKG	Download	Experimental	e3tkgA1 e3tkgB1 e3tkgD1 e3tkgC1	cradle loop barrel cradle loop barrel cradle loop barrel cradle loop barrel	LigPlot