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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 beta-3 adrenergic receptor' and Ligand = 'BDBM50423828'   
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 and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50423828
PNG
(CHEMBL1830488)
Show SMILES OC(CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1cccc2ccccc12
Show InChI InChI=1S/C44H46BF2N5O5S/c46-45(47)51-34(18-19-35(51)28-36-20-23-40(52(36)45)42-12-7-27-58-42)17-14-32-15-21-38(22-16-32)56-31-44(55)49-24-5-1-2-13-43(54)50-26-25-48-29-37(53)30-57-41-11-6-9-33-8-3-4-10-39(33)41/h3-4,6-12,14-23,27-28,37,48,53H,1-2,5,13,24-26,29-31H2,(H,49,55)(H,50,54)/b17-14+
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PC cid
PC sid
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Similars

Article
PubMed
n/an/an/a 2.60n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence co...


J Med Chem 54: 6874-87 (2011)


Article DOI: 10.1021/jm2008562
BindingDB Entry DOI: 10.7270/Q29S1SBQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50423828
PNG
(CHEMBL1830488)
Show SMILES OC(CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1cccc2ccccc12
Show InChI InChI=1S/C44H46BF2N5O5S/c46-45(47)51-34(18-19-35(51)28-36-20-23-40(52(36)45)42-12-7-27-58-42)17-14-32-15-21-38(22-16-32)56-31-44(55)49-24-5-1-2-13-43(54)50-26-25-48-29-37(53)30-57-41-11-6-9-33-8-3-4-10-39(33)41/h3-4,6-12,14-23,27-28,37,48,53H,1-2,5,13,24-26,29-31H2,(H,49,55)(H,50,54)/b17-14+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 2.80n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells


J Med Chem 54: 6874-87 (2011)


Article DOI: 10.1021/jm2008562
BindingDB Entry DOI: 10.7270/Q29S1SBQ
More data for this
Ligand-Target Pair