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 P04587

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
3CYX	Download	Experimental	e3cyxA1 e3cyxB1	cradle loop barrel cradle loop barrel	LigPlot
2NMZ	Download	Experimental	e2nmzA1 e2nmzB1	cradle loop barrel cradle loop barrel	LigPlot
2NNP	Download	Experimental	e2nnpA1 e2nnpB1	cradle loop barrel cradle loop barrel	LigPlot
3D1X	Download	Experimental	e3d1xA1 e3d1xB1	cradle loop barrel cradle loop barrel	LigPlot
2NMY	Download	Experimental	e2nmyB1 e2nmyA1	cradle loop barrel cradle loop barrel	LigPlot
2NNK	Download	Experimental	e2nnkA1 e2nnkB1	cradle loop barrel cradle loop barrel	LigPlot
3D1Y	Download	Experimental	e3d1yA1 e3d1yB1	cradle loop barrel cradle loop barrel	LigPlot