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:

List of proteins that are targets for DB01232

# DrugDomain Data UniProt Accession Drug Action Affinity data
1 P03369_ROC P03369 n/a
2 P11838_ROC P11838 n/a
3 P04587_ROC P04587 n/a
4 Q7SSI0_ROC Q7SSI0 n/a
5 V5YAB1_ROC V5YAB1 n/a
6 P00791_ROC P00791 n/a
7 O09893_ROC O09893 n/a
8 P03367_ROC P03367 n/a
9 Q72874_ROC Q72874 inhibitor
10 C8BD48_ROC C8BD48 n/a
11 P04585_ROC P04585 n/a
12 P0C6F2_ROC P0C6F2 n/a
13 P03366_ROC P03366 inhibitor