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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 401.4
BDBM50273114

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50273114
PNG
(4-((7S)-7-{[(2R)-2-Hydroxy-2-(4-methylphenyl)ethyl...)
Show SMILES Cc1ccc(cc1)[C@@H](O)CN[C@H]1CCc2ccc(cc2C1)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H27NO3/c1-17-2-4-20(5-3-17)25(28)16-27-24-13-12-19-8-11-22(14-23(19)15-24)18-6-9-21(10-7-18)26(29)30/h2-11,14,24-25,27-28H,12-13,15-16H2,1H3,(H,29,30)/t24-,25-/m0/s1
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PC sid
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Article
PubMed
n/an/an/an/a>1.00E+3n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation


J Med Chem 51: 4804-22 (2008)


Article DOI: 10.1021/jm800222k
BindingDB Entry DOI: 10.7270/Q25D8SQ8
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50273114
PNG
(4-((7S)-7-{[(2R)-2-Hydroxy-2-(4-methylphenyl)ethyl...)
Show SMILES Cc1ccc(cc1)[C@@H](O)CN[C@H]1CCc2ccc(cc2C1)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H27NO3/c1-17-2-4-20(5-3-17)25(28)16-27-24-13-12-19-8-11-22(14-23(19)15-24)18-6-9-21(10-7-18)26(29)30/h2-11,14,24-25,27-28H,12-13,15-16H2,1H3,(H,29,30)/t24-,25-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.790n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation


J Med Chem 51: 4804-22 (2008)


Article DOI: 10.1021/jm800222k
BindingDB Entry DOI: 10.7270/Q25D8SQ8
More data for this
Ligand-Target Pair