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
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 5XPR

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ETB EDNRB Human Endothelin A pKi 7.1 7.1 7.1 Guide to Pharmacology
ETB EDNRB Rat Endothelin A pKd 5.8 5.8 5.8 ChEMBL
ETA EDNRA Rat Endothelin A pKi 8.19 8.19 8.19 ChEMBL
ETA EDNRA Rat Endothelin A pKd 7.14 7.28 7.4 ChEMBL
ETB EDNRB Human Endothelin A pKi 6.47 6.81 7.1 ChEMBL
ETA EDNRA Human Endothelin A pKi 7.09 7.79 8.19 ChEMBL
ETB EDNRB Human Endothelin A pKi 6.87 6.93 6.99 PDSP Ki database
ETB EDNRB Human Endothelin A pKi 8.15 8.15 8.15 Drug Central
ETA EDNRA Rat Endothelin A pKi 8.09 8.09 8.09 Drug Central
ETA EDNRA Human Endothelin A pKi 8.09 8.09 8.09 Drug Central
ETA EDNRA Human Endothelin A pKi 7.83 7.95 8.07 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ETB EDNRB Rat Endothelin A pA2 6.0 6.0 6.0 Guide to Pharmacology
ETA EDNRA Rat Endothelin A pA2 7.2 7.2 7.2 Guide to Pharmacology
ETB EDNRB Rat Endothelin A pIC50 7.02 7.02 7.02 ChEMBL
ETA EDNRA Rat Endothelin A pIC50 8.33 8.59 8.85 ChEMBL
ETB EDNRB Human Endothelin A pIC50 6.0 6.65 7.02 ChEMBL
ETA EDNRA Human Endothelin A pIC50 5.8 7.43 8.33 ChEMBL
ETB EDNRB Rat Endothelin A pIC50 8.15 8.15 8.15 Drug Central
ETA EDNRA Pig Endothelin A pIC50 8.09 8.09 8.09 Drug Central
ETA EDNRA Pig Endothelin A pIC50 8.12 8.12 8.12 ChEMBL