CHEMBL1627325


SMILES CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey WFRTYDJMZVPQJC-JBOYQHEBSA-N

Chemical properties

Hydrogen bond acceptors 34
Hydrogen bond donors 37
Rotatable bonds 77
Molecular weight (Da) 2242.2

Drug properties

Molecular type Protein
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Human Tachykinin A pEC50 10.31 10.31 10.31 ChEMBL
NOP OPRX Human Opioid A pEC50 9.55 9.55 9.55 ChEMBL
δ OPRD Human Opioid A pEC50 8.71 8.71 8.71 ChEMBL
κ OPRK Human Opioid A pEC50 8.63 8.63 8.63 ChEMBL
μ OPRM Human Opioid A pEC50 7.96 7.96 7.96 ChEMBL
B2 BKRB2 Human Bradykinin A pEC50 10.47 10.47 10.47 ChEMBL
PAR2 PAR2 Human Proteinase-activated A pEC50 4.5 4.5 4.5 ChEMBL
UT UR2R Human Urotensin A pEC50 8.46 8.46 8.46 ChEMBL