CHEMBL4870603


SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey KXVHZUQGYBMICH-LORAGRMGSA-N

Chemical properties

Hydrogen bond acceptors 46
Hydrogen bond donors 40
Rotatable bonds 41
Molecular weight (Da) 2935.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
κ OPRK Mouse Opioid A pKi 5.7 8.36 9.7 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
κ OPRK Mouse Opioid A pEC50 4.62 8.04 9.3 ChEMBL