bisoprolol   Click here for help

GtoPdb Ligand ID: 7129

Synonyms: CL-297939 | EMD-33512 | Zebeta®
Approved drug
bisoprolol is an approved drug (FDA (1992))
Compound class: Synthetic organic
Comment: Bisoprolol is a β-blocker, selective for β1-adrenoceptors in cardiac tissue. The S(-) enantiomer is believed to account for most of its β-blocking activity.
Marketed formulations may contain bisoprolol fumarate (PubChem CID 6917733).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 59.95
Molecular weight 325.23
XLogP 2.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C
Isomeric SMILES OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C
InChI InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
InChI Key VHYCDWMUTMEGQY-UHFFFAOYSA-N
Bioactivity Comments
There appears to be no publicly available bioactivity data for this drug at its human molecular targets.
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
β1-adrenoceptor Hs Antagonist Antagonist 8.0 pKi - 1
pKi 8.0 (Ki 1x10-8 M) [1]
Ligand mentioned in the following text fields