CHEMBL408832


SMILES CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC23CC4CC(CC(C4)C2)C3)c2ccccc12)C(=O)O
InChIKey VVKBKPBAKDXLOT-UEJOTSENSA-N

Chemical properties

Hydrogen bond acceptors 15
Hydrogen bond donors 12
Rotatable bonds 31
Molecular weight (Da) 1211.6

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
CCK2 GASR Human Cholecystokinin A pKi 6.25 6.25 6.25 ChEMBL
CCK1 CCKAR Human Cholecystokinin A pKi 6.08 6.08 6.08 ChEMBL
μ OPRM Rat Opioid A pKi 7.06 7.06 7.06 ChEMBL
δ OPRD Human Opioid A pKi 9.64 9.64 9.64 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
δ OPRD Mouse Opioid A pIC50 7.42 7.42 7.42 ChEMBL
CCK2 GASR Human Cholecystokinin A pIC50 6.25 6.25 6.25 ChEMBL
CCK1 CCKAR Human Cholecystokinin A pIC50 6.07 6.07 6.07 ChEMBL
μ OPRM Rat Opioid A pIC50 6.71 6.71 6.71 ChEMBL
μ OPRM Rat Opioid A pEC50 7.98 7.99 8.0 ChEMBL
δ OPRD Human Opioid A pEC50 7.56 7.56 7.57 ChEMBL
δ OPRD Human Opioid A pIC50 9.38 9.38 9.38 ChEMBL