timolol


SMILES O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C
InChIKey BLJRIMJGRPQVNF-JTQLQIEISA-N

Chemical properties

Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Molecular weight (Da) 316.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 3D4S 6PS1 6PS6
Ligand site mutations β1

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
β1 ADRB1 Human Adrenoceptors A pKi 8.3 8.65 9.0 Guide to Pharmacology
β2 ADRB2 Human Adrenoceptors A pKi 9.7 9.7 9.7 Guide to Pharmacology
β1 ADRB1 Rat Adrenoceptors A pKi 6.2 7.62 8.5 ChEMBL
β1 B0FL73 Guinea pig Adrenoceptors A pKd 9.44 9.44 9.44 ChEMBL
β2 ADRB2 Guinea pig Adrenoceptors A pKd 9.62 9.67 9.78 ChEMBL
β3 ADRB3 Human Adrenoceptors A pKi 6.47 6.47 6.47 ChEMBL
β1 ADRB1 Human Adrenoceptors A pKi 8.27 8.54 8.82 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pKi 5.81 6.01 6.21 ChEMBL
β2 ADRB2 Human Adrenoceptors A pKi 9.68 9.69 9.7 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 8.24 8.24 8.24 Drug Central
β1 ADRB1 Human Adrenoceptors A pKi 8.05 8.05 8.05 Drug Central
β2 ADRB2 Human Adrenoceptors A pKi 8.01 8.01 8.01 Drug Central
β3 ADRB3 Human Adrenoceptors A pKi 8.19 8.19 8.19 Drug Central
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pKi 8.21 8.21 8.21 Drug Central
β2 ADRB2 Guinea pig Adrenoceptors A pKd 8.01 8.01 8.01 Drug Central
β1 B0FL73 Guinea pig Adrenoceptors A pKd 8.03 8.03 8.03 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
M1 ACM1 Rat Acetylcholine (muscarinic) A Potency 5.3 5.3 5.3 ChEMBL
β3 ADRB3 Human Adrenoceptors A pIC50 6.34 6.34 6.34 ChEMBL
β1 ADRB1 Human Adrenoceptors A pIC50 8.59 8.59 8.59 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pIC50 5.57 5.57 5.57 ChEMBL
β2 ADRB2 Human Adrenoceptors A pIC50 9.54 9.54 9.54 ChEMBL