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BDBM50018563 CHEMBL3290991

SMILES: CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1

InChI Key: InChIKey=FYXBZOFYWHUPHB-UHFFFAOYSA-N

Data: 2 KI  2 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 4 hits for monomerid = 50018563   
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))
BDBM50018563
PNG
(CHEMBL3290991)
Show SMILES CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C25H30N2O4/c1-2-31-23-10-8-22(9-11-23)27-21-6-3-18(4-7-21)13-14-26-16-25(30)19-5-12-24(29)20(15-19)17-28/h3-12,15,25-30H,2,13-14,16-17H2,1H3
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
158n/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))
BDBM50018563
PNG
(CHEMBL3290991)
Show SMILES CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C25H30N2O4/c1-2-31-23-10-8-22(9-11-23)27-21-6-3-18(4-7-21)13-14-26-16-25(30)19-5-12-24(29)20(15-19)17-28/h3-12,15,25-30H,2,13-14,16-17H2,1H3
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3.16E+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


(GUINEA PIG)
BDBM50018563
PNG
(CHEMBL3290991)
Show SMILES CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C25H30N2O4/c1-2-31-23-10-8-22(9-11-23)27-21-6-3-18(4-7-21)13-14-26-16-25(30)19-5-12-24(29)20(15-19)17-28/h3-12,15,25-30H,2,13-14,16-17H2,1H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 200n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at beta2 receptor in guinea pig trachea assessed as slow onset of inhibition of electrically stimulated contraction


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))
BDBM50018563
PNG
(CHEMBL3290991)
Show SMILES CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C25H30N2O4/c1-2-31-23-10-8-22(9-11-23)27-21-6-3-18(4-7-21)13-14-26-16-25(30)19-5-12-24(29)20(15-19)17-28/h3-12,15,25-30H,2,13-14,16-17H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.30n/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