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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 451.9
BDBM50372700

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

Found 2 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-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50372700
PNG
(CHEMBL411028)
Show SMILES CC(C)Cc1cc(ccc1C(O)=O)-c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H30ClNO3/c1-18(2)14-23-15-21(10-11-25(23)27(31)32)20-8-6-19(7-9-20)12-13-29-17-26(30)22-4-3-5-24(28)16-22/h3-11,15-16,18,26,29-30H,12-14,17H2,1-2H3,(H,31,32)/t26-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/an/an/a>1.00E+3n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA


J Med Chem 51: 1925-44 (2008)


Article DOI: 10.1021/jm701324c
BindingDB Entry DOI: 10.7270/Q24X58PB
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50372700
PNG
(CHEMBL411028)
Show SMILES CC(C)Cc1cc(ccc1C(O)=O)-c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H30ClNO3/c1-18(2)14-23-15-21(10-11-25(23)27(31)32)20-8-6-19(7-9-20)12-13-29-17-26(30)22-4-3-5-24(28)16-22/h3-11,15-16,18,26,29-30H,12-14,17H2,1-2H3,(H,31,32)/t26-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.540n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA


J Med Chem 51: 1925-44 (2008)


Article DOI: 10.1021/jm701324c
BindingDB Entry DOI: 10.7270/Q24X58PB
More data for this
Ligand-Target Pair