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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-2 adrenergic receptor and beta-3 adrenergic receptor' and Ligand = 'BDBM50328328'   
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 and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50328328
PNG
(1-(3-(hydroxymethyl)phenoxy)-3-(1-(5-phenylthieno[...)
Show SMILES OCc1cccc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4ccccc4)c23)c1
Show InChI InChI=1S/C27H30N4O3S/c32-15-19-5-4-8-23(13-19)34-16-22(33)14-28-21-9-11-31(12-10-21)26-25-24(20-6-2-1-3-7-20)17-35-27(25)30-18-29-26/h1-8,13,17-18,21-22,28,32-33H,9-12,14-16H2
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18n/an/an/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6108-15 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.039
BindingDB Entry DOI: 10.7270/Q2WM1DNR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50328328
PNG
(1-(3-(hydroxymethyl)phenoxy)-3-(1-(5-phenylthieno[...)
Show SMILES OCc1cccc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4ccccc4)c23)c1
Show InChI InChI=1S/C27H30N4O3S/c32-15-19-5-4-8-23(13-19)34-16-22(33)14-28-21-9-11-31(12-10-21)26-25-24(20-6-2-1-3-7-20)17-35-27(25)30-18-29-26/h1-8,13,17-18,21-22,28,32-33H,9-12,14-16H2
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Article
PubMed
n/an/a 245n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP ...


Bioorg Med Chem Lett 20: 6108-15 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.039
BindingDB Entry DOI: 10.7270/Q2WM1DNR
More data for this
Ligand-Target Pair