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 Q7SSI0

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
3S56	Download	Experimental	e3s56B1 e3s56A1 e3s56B1	cradle loop barrel cradle loop barrel cradle loop barrel	LigPlot
3OXC	Download	Experimental	e3oxcA1 e3oxcB1	cradle loop barrel cradle loop barrel	LigPlot
3NDU	Download	Experimental	e3nduA1 e3nduB1 e3nduC1 e3nduD1	cradle loop barrel cradle loop barrel cradle loop barrel cradle loop barrel	LigPlot