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 P03369

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
3EL4	Download	Experimental	e3el4A1 e3el4B1	cradle loop barrel cradle loop barrel	LigPlot
1MTB	Download	Experimental	e1mtbA1 e1mtbB1	cradle loop barrel cradle loop barrel	LigPlot
3EKQ	Download	Experimental	e3ekqA1 e3ekqB1	cradle loop barrel cradle loop barrel	LigPlot