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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 534.6
BDBM50098660

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

Found 3 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))
BDBM50098660
PNG
((4-{4-[2-Hydroxy-2-(4-hydroxy-3-methanesulfonylami...)
Show SMILES CCOC(=O)CNC(=O)c1ccc(cc1)N1CCC(CC1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C25H34N4O7S/c1-3-36-24(32)16-27-25(33)17-4-7-20(8-5-17)29-12-10-19(11-13-29)26-15-23(31)18-6-9-22(30)21(14-18)28-37(2,34)35/h4-9,14,19,23,26,28,30-31H,3,10-13,15-16H2,1-2H3,(H,27,33)/t23-/m0/s1
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n/an/an/an/a 3.20E+3n/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors


J Med Chem 44: 1456-66 (2001)


BindingDB Entry DOI: 10.7270/Q2T72J53
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50098660
PNG
((4-{4-[2-Hydroxy-2-(4-hydroxy-3-methanesulfonylami...)
Show SMILES CCOC(=O)CNC(=O)c1ccc(cc1)N1CCC(CC1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C25H34N4O7S/c1-3-36-24(32)16-27-25(33)17-4-7-20(8-5-17)29-12-10-19(11-13-29)26-15-23(31)18-6-9-22(30)21(14-18)28-37(2,34)35/h4-9,14,19,23,26,28,30-31H,3,10-13,15-16H2,1-2H3,(H,27,33)/t23-/m0/s1
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n/an/an/an/a 15n/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.


J Med Chem 44: 1456-66 (2001)


BindingDB Entry DOI: 10.7270/Q2T72J53
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50098660
PNG
((4-{4-[2-Hydroxy-2-(4-hydroxy-3-methanesulfonylami...)
Show SMILES CCOC(=O)CNC(=O)c1ccc(cc1)N1CCC(CC1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C25H34N4O7S/c1-3-36-24(32)16-27-25(33)17-4-7-20(8-5-17)29-12-10-19(11-13-29)26-15-23(31)18-6-9-22(30)21(14-18)28-37(2,34)35/h4-9,14,19,23,26,28,30-31H,3,10-13,15-16H2,1-2H3,(H,27,33)/t23-/m0/s1
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PubMed
n/an/an/an/a 4.50E+3n/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro activity to increase cAMP levels in Chinese hamster ovary (CHO) cells expressing the cloned human beta 1 Adrenergic receptor


J Med Chem 44: 1456-66 (2001)


BindingDB Entry DOI: 10.7270/Q2T72J53
More data for this
Ligand-Target Pair