Ligand Data

Ligand

id 3596
Name timolol
SMILES O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C
InChIKey BLJRIMJGRPQVNF-JTQLQIEISA-N
Type small-molecule
External Links
Structure pdb 3D4S 6PS1 6PS6
Ligand site mutations β1

Structure

Properties

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


Bioactivity

Receptor Affinity (nM) Potency (nM)
GTP Uniprot Species Family Class Min Avg Max Min Avg Max
β1 ADRB1 Rat Adrenoceptors A (Rhodopsin) 7.9 171.6 631.0
β1 B0FL73 Guinea pig Adrenoceptors A (Rhodopsin) 0.4 0.4 0.4
β2 ADRB2 Guinea pig Adrenoceptors A (Rhodopsin) 0.2 0.2 0.2
β1 ADRB1 Human Adrenoceptors A (Rhodopsin) 1.5 3.2 5.4
β3 ADRB3 Human Adrenoceptors A (Rhodopsin) 339 396 452
β2 ADRB2 Human Adrenoceptors A (Rhodopsin) 0.2 0.2 0.3
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A (Rhodopsin) 1550 2131 2712