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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 = 'BDBM50018606'   
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))
BDBM50018606
PNG
(CHEMBL3290987)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(Nc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C29H30N2O3/c32-20-25-18-24(10-15-28(25)33)29(34)19-30-17-16-21-6-11-26(12-7-21)31-27-13-8-23(9-14-27)22-4-2-1-3-5-22/h1-15,18,29-34H,16-17,19-20H2
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PC cid
PC sid
UniChem
Article
PubMed
316n/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))
BDBM50018606
PNG
(CHEMBL3290987)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(Nc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C29H30N2O3/c32-20-25-18-24(10-15-28(25)33)29(34)19-30-17-16-21-6-11-26(12-7-21)31-27-13-8-23(9-14-27)22-4-2-1-3-5-22/h1-15,18,29-34H,16-17,19-20H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 7.90n/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