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

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Quinolines and derivatives
      • Subclass: Quinoline carboxamides

List of proteins that are targets for DB01232

#	DrugDomain Data	UniProt Accession	Protein name	Drug Action	Affinity data
1	P03369_ROC	P03369	Gag-Pol polyprotein (Pr160Gag-Pol)	n/a
2	P11838_ROC	P11838	Endothiapepsin (EC 3.4.23.22)	n/a
3	P04587_ROC	P04587	Gag-Pol polyprotein (Pr160Gag-Pol)	n/a
4	Q7SSI0_ROC	Q7SSI0	Protease	n/a
5	V5YAB1_ROC	V5YAB1	Pol protein	n/a
6	P00791_ROC	P00791	Pepsin A (EC	n/a
7	O09893_ROC	O09893	Protease	n/a
8	P03367_ROC	P03367	Gag-Pol polyprotein (Pr160Gag-Pol)	n/a
9	Q72874_ROC	Q72874	Pol polyprotein	inhibitor
10	C8BD48_ROC	C8BD48	Protease	n/a
11	P04585_ROC	P04585	Gag-Pol polyprotein (Pr160Gag-Pol)	n/a
12	P0C6F2_ROC	P0C6F2	Gag-Pol polyprotein (Pr160Gag-Pol)	n/a
13	P03366_ROC	P03366	Gag-Pol polyprotein (Pr160Gag-Pol)	inhibitor