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BDBM50018594 CHEMBL3290975

SMILES: OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(Cc2ccccc2)CC1

InChI Key: InChIKey=RJLSMWJFQOFTBK-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 = 50018594   
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))
BDBM50018594
PNG
(CHEMBL3290975)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C29H36N2O3/c32-21-26-19-25(8-11-28(26)33)29(34)20-30-15-12-22-6-9-27(10-7-22)31-16-13-24(14-17-31)18-23-4-2-1-3-5-23/h1-11,19,24,29-30,32-34H,12-18,20-21H2
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.58E+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))
BDBM50018594
PNG
(CHEMBL3290975)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C29H36N2O3/c32-21-26-19-25(8-11-28(26)33)29(34)20-30-15-12-22-6-9-27(10-7-22)31-16-13-24(14-17-31)18-23-4-2-1-3-5-23/h1-11,19,24,29-30,32-34H,12-18,20-21H2
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PC sid
UniChem
Article
PubMed
7.94E+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))
BDBM50018594
PNG
(CHEMBL3290975)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C29H36N2O3/c32-21-26-19-25(8-11-28(26)33)29(34)20-30-15-12-22-6-9-27(10-7-22)31-16-13-24(14-17-31)18-23-4-2-1-3-5-23/h1-11,19,24,29-30,32-34H,12-18,20-21H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 501n/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