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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 440.4
BDBM50514720

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
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50514720
PNG
(CHEMBL4469237)
Show SMILES CCOP(=O)(OCC)C1(Cc2ccccc2)N=CC2C1C(=O)N(C2=O)c1ccccc1 |c:17|
Show InChI InChI=1S/C23H25N2O5P/c1-3-29-31(28,30-4-2)23(15-17-11-7-5-8-12-17)20-19(16-24-23)21(26)25(22(20)27)18-13-9-6-10-14-18/h5-14,16,19-20H,3-4,15H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.15E+5n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry


J Med Chem 63: 3610-3633 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02080
BindingDB Entry DOI: 10.7270/Q2FB569H
More data for this
Ligand-Target Pair
Nischarin


(Homo sapiens (Human))
BDBM50514720
PNG
(CHEMBL4469237)
Show SMILES CCOP(=O)(OCC)C1(Cc2ccccc2)N=CC2C1C(=O)N(C2=O)c1ccccc1 |c:17|
Show InChI InChI=1S/C23H25N2O5P/c1-3-29-31(28,30-4-2)23(15-17-11-7-5-8-12-17)20-19(16-24-23)21(26)25(22(20)27)18-13-9-6-10-14-18/h5-14,16,19-20H,3-4,15H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.59E+3n/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presence of adrenaline incubated for 45 mins by liquid scintillation spectro...


J Med Chem 63: 3610-3633 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02080
BindingDB Entry DOI: 10.7270/Q2FB569H
More data for this
Ligand-Target Pair