LEVOBUNOLOL


Synonyms	Bunolol, (-)- Bunolol, (s)- Levobunolol
Status
Molecule Category	UNKNOWN
ATC	S01ED03
UNII	G6317AOI7K
EPA CompTox	DTXSID1043833


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	IXHBTMCLRNMKHZ-LBPRGKRZSA-N
Smiles	CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O
InChI	InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H25NO3
Molecular Weight	291.39
AlogP	2.33
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	58.56
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol)	None	6.9 nM	DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol)	None	3.985 nM
DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)	None	0.793 nM	DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)	None	0.546 nM
DRUGMATRIX: Adrenergic beta3 radioligand binding (ligand: [125I] Cyanopindolol)	None	340.0 nM	DRUGMATRIX: Adrenergic beta3 radioligand binding (ligand: [125I] Cyanopindolol)	None	255.0 nM
DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)	None	773.0 nM	DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)	None	325.0 nM

Related Entries

Cross References

Resources	Reference
ChEBI	6438
ChEMBL	CHEMBL1201237
DrugBank	DB01210
DrugCentral	431
FDA SRS	G6317AOI7K
Human Metabolome Database	HMDB0015341
Guide to Pharmacology	570
KEGG	C07914
PharmGKB	PA164747027
PubChem	39468
SureChEMBL	SCHEMBL24095
ZINC	ZINC000003830339

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).