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BDBM50018598 CHEMBL3290979

SMILES: COc1ccc(CN2CCN(CC2)c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1

InChI Key: InChIKey=BQJCFOKTLIWDCH-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 = 50018598   
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))
BDBM50018598
PNG
(CHEMBL3290979)
Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C29H37N3O4/c1-36-27-9-4-23(5-10-27)20-31-14-16-32(17-15-31)26-7-2-22(3-8-26)12-13-30-19-29(35)24-6-11-28(34)25(18-24)21-33/h2-11,18,29-30,33-35H,12-17,19-21H2,1H3
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PC cid
PC sid
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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 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))
BDBM50018598
PNG
(CHEMBL3290979)
Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C29H37N3O4/c1-36-27-9-4-23(5-10-27)20-31-14-16-32(17-15-31)26-7-2-22(3-8-26)12-13-30-19-29(35)24-6-11-28(34)25(18-24)21-33/h2-11,18,29-30,33-35H,12-17,19-21H2,1H3
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PC sid
UniChem
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))
BDBM50018598
PNG
(CHEMBL3290979)
Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
Show InChI InChI=1S/C29H37N3O4/c1-36-27-9-4-23(5-10-27)20-31-14-16-32(17-15-31)26-7-2-22(3-8-26)12-13-30-19-29(35)24-6-11-28(34)25(18-24)21-33/h2-11,18,29-30,33-35H,12-17,19-21H2,1H3
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n/an/an/an/a 631n/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