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BDBM50018593 CHEMBL3290974

SMILES: OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(CC1)c1ccccc1

InChI Key: InChIKey=SEDNZGDHRYJVMY-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 = 50018593   
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-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50018593
PNG
(CHEMBL3290974)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C28H34N2O3/c31-20-25-18-24(8-11-27(25)32)28(33)19-29-15-12-21-6-9-26(10-7-21)30-16-13-23(14-17-30)22-4-2-1-3-5-22/h1-11,18,23,28-29,31-33H,12-17,19-20H2
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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 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))
BDBM50018593
PNG
(CHEMBL3290974)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C28H34N2O3/c31-20-25-18-24(8-11-27(25)32)28(33)19-29-15-12-21-6-9-26(10-7-21)30-16-13-23(14-17-30)22-4-2-1-3-5-22/h1-11,18,23,28-29,31-33H,12-17,19-20H2
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1.26E+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-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50018593
PNG
(CHEMBL3290974)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C28H34N2O3/c31-20-25-18-24(8-11-27(25)32)28(33)19-29-15-12-21-6-9-26(10-7-21)30-16-13-23(14-17-30)22-4-2-1-3-5-22/h1-11,18,23,28-29,31-33H,12-17,19-20H2
PDB
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n/an/an/an/a 398n/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