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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 = 'BDBM50092646'   
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))
BDBM50092646
PNG
(CHEMBL331744 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(OC(F)(F)F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O4S2/c32-31(33,34)42-26-11-5-22(6-12-26)28-20-43-30(37-28)23-7-13-27(14-8-23)44(40,41)38-25-9-3-21(4-10-25)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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PC cid
PC sid
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Similars

PubMed
n/an/a 8.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-1 adrenergic receptor in the presence of [125I]-...


J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50092646
PNG
(CHEMBL331744 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(OC(F)(F)F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O4S2/c32-31(33,34)42-26-11-5-22(6-12-26)28-20-43-30(37-28)23-7-13-27(14-8-23)44(40,41)38-25-9-3-21(4-10-25)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/an/a 2.70E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ovary (CHO) cells expressing the cloned human beta1 receptor.


J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair