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: inhibitor

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 P03366

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
3NDT	Download	Experimental	e3ndtA1 e3ndtB1 e3ndtC1 e3ndtD1	cradle loop barrel cradle loop barrel cradle loop barrel cradle loop barrel	LigPlot
3K4V	Download	Experimental	e3k4vA1 e3k4vB1 e3k4vC1 e3k4vD1	cradle loop barrel cradle loop barrel cradle loop barrel cradle loop barrel	LigPlot