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BDBM50018591 CHEMBL3290972

SMILES: OCc1cc(ccc1O)C(O)CNCCc1ccc(NCc2ccc(Cl)c(Cl)c2)cc1

InChI Key: InChIKey=PXTHHNZHJUBWKP-UHFFFAOYSA-N

Data: 2 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50018591   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50018591
PNG
(CHEMBL3290972)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(NCc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C24H26Cl2N2O3/c25-21-7-3-17(11-22(21)26)13-28-20-5-1-16(2-6-20)9-10-27-14-24(31)18-4-8-23(30)19(12-18)15-29/h1-8,11-12,24,27-31H,9-10,13-15H2
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<1.00E+4n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay


Bioorg Med Chem Lett 24: 2625-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.069
BindingDB Entry DOI: 10.7270/Q2M32X96
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50018591
PNG
(CHEMBL3290972)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(NCc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C24H26Cl2N2O3/c25-21-7-3-17(11-22(21)26)13-28-20-5-1-16(2-6-20)9-10-27-14-24(31)18-4-8-23(30)19(12-18)15-29/h1-8,11-12,24,27-31H,9-10,13-15H2
Reactome pathway
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Article
PubMed
<1.00E+4n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay


Bioorg Med Chem Lett 24: 2625-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.069
BindingDB Entry DOI: 10.7270/Q2M32X96
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50018591
PNG
(CHEMBL3290972)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(NCc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C24H26Cl2N2O3/c25-21-7-3-17(11-22(21)26)13-28-20-5-1-16(2-6-20)9-10-27-14-24(31)18-4-8-23(30)19(12-18)15-29/h1-8,11-12,24,27-31H,9-10,13-15H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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PC sid
UniChem

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



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay


Bioorg Med Chem Lett 24: 2625-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.069
BindingDB Entry DOI: 10.7270/Q2M32X96
More data for this
Ligand-Target Pair