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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 = 'BDBM50018603'   
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))
BDBM50018603
PNG
(CHEMBL3290984)
Show SMILES COc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C24H28N2O4/c1-30-22-9-7-21(8-10-22)26-20-5-2-17(3-6-20)12-13-25-15-24(29)18-4-11-23(28)19(14-18)16-27/h2-11,14,24-29H,12-13,15-16H2,1H3
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PC cid
PC sid
UniChem
Article
PubMed
1.26E+3n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay


Bioorg Med Chem Lett 24: 2625-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.069
BindingDB Entry DOI: 10.7270/Q2M32X96
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50018603
PNG
(CHEMBL3290984)
Show SMILES COc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C24H28N2O4/c1-30-22-9-7-21(8-10-22)26-20-5-2-17(3-6-20)12-13-25-15-24(29)18-4-11-23(28)19(14-18)16-27/h2-11,14,24-29H,12-13,15-16H2,1H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 4n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay


Bioorg Med Chem Lett 24: 2625-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.069
BindingDB Entry DOI: 10.7270/Q2M32X96
More data for this
Ligand-Target Pair