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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 471.5
BDBM50027873

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))
BDBM50027873
PNG
(CHEMBL2348214)
Show SMILES Cc1ccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)cc1
Show InChI InChI=1S/C26H37N3O5/c1-20-6-8-21(9-7-20)29-26(31)28-15-14-27-18-22(30)19-34-25-12-10-24(11-13-25)33-17-16-32-23-4-2-3-5-23/h6-13,22-23,27,30H,2-5,14-19H2,1H3,(H2,28,29,31)
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Article
PubMed
n/an/an/a 17n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis


J Med Chem 56: 3852-65 (2013)


Article DOI: 10.1021/jm400348g
BindingDB Entry DOI: 10.7270/Q2445NV6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50027873
PNG
(CHEMBL2348214)
Show SMILES Cc1ccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)cc1
Show InChI InChI=1S/C26H37N3O5/c1-20-6-8-21(9-7-20)29-26(31)28-15-14-27-18-22(30)19-34-25-12-10-24(11-13-25)33-17-16-32-23-4-2-3-5-23/h6-13,22-23,27,30H,2-5,14-19H2,1H3,(H2,28,29,31)
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antibodypedia
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PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 1.59E+3n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis


J Med Chem 56: 3852-65 (2013)


Article DOI: 10.1021/jm400348g
BindingDB Entry DOI: 10.7270/Q2445NV6
More data for this
Ligand-Target Pair