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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 331.4
BDBM50495019

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

Found 4 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-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50495019
PNG
(CHEMBL3099660)
Show SMILES CC[C@@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1 |r|
Show InChI InChI=1S/C19H25NO4/c1-3-15(8-13-4-6-18(24-2)7-5-13)20-12-19(23)14-9-16(21)11-17(22)10-14/h4-7,9-11,15,19-23H,3,8,12H2,1-2H3/t15-,19-/m0/s1
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Article
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4.30E+3n/an/an/an/an/an/an/an/a



Medical University of Lublin

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis


Bioorg Med Chem 22: 234-46 (2014)


Article DOI: 10.1016/j.bmc.2013.11.030
BindingDB Entry DOI: 10.7270/Q2251N5F
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50495019
PNG
(CHEMBL3099660)
Show SMILES CC[C@@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1 |r|
Show InChI InChI=1S/C19H25NO4/c1-3-15(8-13-4-6-18(24-2)7-5-13)20-12-19(23)14-9-16(21)11-17(22)10-14/h4-7,9-11,15,19-23H,3,8,12H2,1-2H3/t15-,19-/m0/s1
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UniChem
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4.30E+3n/an/an/an/an/an/an/an/a



Medical University of Lublin

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis


Bioorg Med Chem 22: 234-46 (2014)


Article DOI: 10.1016/j.bmc.2013.11.030
BindingDB Entry DOI: 10.7270/Q2251N5F
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50495019
PNG
(CHEMBL3099660)
Show SMILES CC[C@@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1 |r|
Show InChI InChI=1S/C19H25NO4/c1-3-15(8-13-4-6-18(24-2)7-5-13)20-12-19(23)14-9-16(21)11-17(22)10-14/h4-7,9-11,15,19-23H,3,8,12H2,1-2H3/t15-,19-/m0/s1
PDB
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2.01E+4n/an/an/an/an/an/an/an/a



Medical University of Lublin

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGP-12177 from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis


Bioorg Med Chem 22: 234-46 (2014)


Article DOI: 10.1016/j.bmc.2013.11.030
BindingDB Entry DOI: 10.7270/Q2251N5F
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50495019
PNG
(CHEMBL3099660)
Show SMILES CC[C@@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1 |r|
Show InChI InChI=1S/C19H25NO4/c1-3-15(8-13-4-6-18(24-2)7-5-13)20-12-19(23)14-9-16(21)11-17(22)10-14/h4-7,9-11,15,19-23H,3,8,12H2,1-2H3/t15-,19-/m0/s1
PDB
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n/an/an/an/a 1.01E+3n/an/an/an/a



Medical University of Lublin

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as stimulation of cAMP accumulation


Bioorg Med Chem 22: 234-46 (2014)


Article DOI: 10.1016/j.bmc.2013.11.030
BindingDB Entry DOI: 10.7270/Q2251N5F
More data for this
Ligand-Target Pair