theophylline


SMILES Cn1c(=O)n(C)c2c(c1=O)[nH]cn2
InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 0
Molecular weight (Da) 180.1

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 5MZJ
Ligand site mutations A1 A2A

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MAS1 MAS Mouse A orphans A pKi 7.31 7.31 7.31 Guide to Pharmacology
MAS1 MAS Mouse A orphans A pKd 9.08 9.08 9.08 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
AT2 AGTR2 Human Angiotensin A pIC50 6.61 6.61 6.61 Guide to Pharmacology
MAS1 MAS Mouse A orphans A pIC50 8.16 8.16 8.16 Guide to Pharmacology