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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 396.4
BDBM50264711

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))
BDBM50264711
PNG
((R)-2-fluoro-5-(3-(2-(2-hydroxy-2-(pyridin-3-yl)et...)
Show SMILES O[C@@H](CNCCc1cccc(Oc2ccc(F)c(c2)C(O)=O)c1)c1cccnc1 |r|
Show InChI InChI=1S/C22H21FN2O4/c23-20-7-6-18(12-19(20)22(27)28)29-17-5-1-3-15(11-17)8-10-25-14-21(26)16-4-2-9-24-13-16/h1-7,9,11-13,21,25-26H,8,10,14H2,(H,27,28)/t21-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/an/an/a 840n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human cloned adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation


Bioorg Med Chem Lett 18: 5037-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.009
BindingDB Entry DOI: 10.7270/Q21R6QBZ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50264711
PNG
((R)-2-fluoro-5-(3-(2-(2-hydroxy-2-(pyridin-3-yl)et...)
Show SMILES O[C@@H](CNCCc1cccc(Oc2ccc(F)c(c2)C(O)=O)c1)c1cccnc1 |r|
Show InChI InChI=1S/C22H21FN2O4/c23-20-7-6-18(12-19(20)22(27)28)29-17-5-1-3-15(11-17)8-10-25-14-21(26)16-4-2-9-24-13-16/h1-7,9,11-13,21,25-26H,8,10,14H2,(H,27,28)/t21-/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 31n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 5037-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.009
BindingDB Entry DOI: 10.7270/Q21R6QBZ
More data for this
Ligand-Target Pair