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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-1 adrenergic receptor' and Ligand = 'BDBM50018589'   
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-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50018589
PNG
(CHEMBL3290999)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1 |r|
Show InChI InChI=1S/C32H31N3O4/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38)/t29-/m0/s1
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CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 7.90n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50018589
PNG
(CHEMBL3290999)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1 |r|
Show InChI InChI=1S/C32H31N3O4/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38)/t29-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

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 beta1 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