nebivolol   Click here for help

GtoPdb Ligand ID: 7246

Synonyms: Bystolic® | R-65824 | Ro-67555
Approved drug
nebivolol is an approved drug (FDA (2007))
Compound class: Synthetic organic
Comment: Nebivolol is a β-blocker, selective for β1-adrenoceptors.
Marketed formulations may contain nebivolol hydrochloride (PubChem CID ).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 70.95
Molecular weight 405.18
XLogP 2.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(C1CCc2c(O1)ccc(c2)F)CNCC(C1CCc2c(O1)ccc(c2)F)O
Isomeric SMILES OC(C1CCc2c(O1)ccc(c2)F)CNCC(C1CCc2c(O1)ccc(c2)F)O
InChI InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2
InChI Key KOHIRBRYDXPAMZ-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
β1-adrenoceptor Hs Antagonist Antagonist 9.2 pKi - 1
pKi 9.2 [1]
Description: Radioligand binding
β2-adrenoceptor Hs Antagonist Antagonist 8.0 pKi - 1
pKi 8.0 [1]
Description: Radioligand binding
β3-adrenoceptor Hs Antagonist Antagonist 5.7 pKi - 1
pKi 5.7 [1]
Description: Radioligand binding
β1-adrenoceptor Oc Antagonist Antagonist 8.1 – 8.7 pIC50 - 2
pIC50 8.1 – 8.7 [2]
Ligand mentioned in the following text fields