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BDBM50018558 CHEMBL3290993

SMILES: CC(C)Oc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1

InChI Key: InChIKey=RPBPDPNLDMMFDY-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 = 50018558   
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))
BDBM50018558
PNG
(CHEMBL3290993)
Show SMILES CC(C)Oc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C26H32N2O4/c1-18(2)32-24-10-8-23(9-11-24)28-22-6-3-19(4-7-22)13-14-27-16-26(31)20-5-12-25(30)21(15-20)17-29/h3-12,15,18,26-31H,13-14,16-17H2,1-2H3
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
100n/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))
BDBM50018558
PNG
(CHEMBL3290993)
Show SMILES CC(C)Oc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C26H32N2O4/c1-18(2)32-24-10-8-23(9-11-24)28-22-6-3-19(4-7-22)13-14-27-16-26(31)20-5-12-25(30)21(15-20)17-29/h3-12,15,18,26-31H,13-14,16-17H2,1-2H3
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1.58E+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))
BDBM50018558
PNG
(CHEMBL3290993)
Show SMILES CC(C)Oc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C26H32N2O4/c1-18(2)32-24-10-8-23(9-11-24)28-22-6-3-19(4-7-22)13-14-27-16-26(31)20-5-12-25(30)21(15-20)17-29/h3-12,15,18,26-31H,13-14,16-17H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2.5n/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