bosentan


SMILES OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1
InChIKey GJPICJJJRGTNOD-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 10
Molecular weight (Da) 551.2

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 5XPR

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CB2 CNR2 Human Cannabinoid A pKi 8.35 8.88 9.4 ChEMBL
CB1 CNR1 Human Cannabinoid A pKi 6.04 6.57 7.1 ChEMBL
CB1 CNR1 Human Cannabinoid A pKi 6.04 6.04 6.04 Guide to Pharmacology
CB2 CNR2 Human Cannabinoid A pKi 9.07 9.07 9.07 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CB1 CNR1 Human Cannabinoid A pEC50 6.7 6.7 6.7 Guide to Pharmacology