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BDBM50419650 CHEMBL1940830

SMILES: OCc1cc(ccc1O)[C@@H](O)CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1

InChI Key: InChIKey=BQNVZSJNDSEQKD-DQEYMECFSA-N

Data: 3 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 = 50419650   
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))
BDBM50419650
PNG
(CHEMBL1940830)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1
Show InChI InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25-/m0/s1
PDB
MMDB

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B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.30n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay


Bioorg Med Chem Lett 22: 1213-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50419650
PNG
(CHEMBL1940830)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1
Show InChI InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 251n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human beta1-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay


Bioorg Med Chem Lett 22: 1213-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50419650
PNG
(CHEMBL1940830)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1
Show InChI InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.100n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay


Bioorg Med Chem Lett 22: 1213-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q
More data for this
Ligand-Target Pair