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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-2 adrenergic receptor' and Ligand = 'BDBM50419678'   
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-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50419678
PNG
(CHEMBL1945036)
Show SMILES CC(CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H31N3O3S/c1-18(21-5-3-2-4-6-21)15-29-16-20-9-7-19(8-10-20)13-14-28-17-24(32)22-11-12-23(31)25-26(22)34-27(33)30-25/h2-12,18,24,28-29,31-32H,13-17H2,1H3,(H,30,33)/t18?,24-/m0/s1
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Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor


Bioorg Med Chem Lett 22: 689-95 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.049
BindingDB Entry DOI: 10.7270/Q2KW5H90
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50419678
PNG
(CHEMBL1945036)
Show SMILES CC(CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H31N3O3S/c1-18(21-5-3-2-4-6-21)15-29-16-20-9-7-19(8-10-20)13-14-28-17-24(32)22-11-12-23(31)25-26(22)34-27(33)30-25/h2-12,18,24,28-29,31-32H,13-17H2,1H3,(H,30,33)/t18?,24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.398n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry


Bioorg Med Chem Lett 22: 689-95 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.049
BindingDB Entry DOI: 10.7270/Q2KW5H90
More data for this
Ligand-Target Pair