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BDBM50021868 CHEMBL3298328

SMILES: NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1

InChI Key: InChIKey=PXGACZIIBAUFAF-VWLOTQADSA-N

Data: 1 KI  4 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 5 hits for monomerid = 50021868   
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))
BDBM50021868
PNG
(CHEMBL3298328)
Show SMILES NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
Show InChI InChI=1S/C27H30N4O4/c28-14-16-35-21-7-5-20(6-8-21)30-19-3-1-18(2-4-19)13-15-29-17-25(33)22-9-11-24(32)27-23(22)10-12-26(34)31-27/h1-12,25,29-30,32-33H,13-17,28H2,(H,31,34)/t25-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021868
PNG
(CHEMBL3298328)
Show SMILES NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
Show InChI InChI=1S/C27H30N4O4/c28-14-16-35-21-7-5-20(6-8-21)30-19-3-1-18(2-4-19)13-15-29-17-25(33)22-9-11-24(32)27-23(22)10-12-26(34)31-27/h1-12,25,29-30,32-33H,13-17,28H2,(H,31,34)/t25-/m0/s1
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n/an/an/an/a 40n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021868
PNG
(CHEMBL3298328)
Show SMILES NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
Show InChI InChI=1S/C27H30N4O4/c28-14-16-35-21-7-5-20(6-8-21)30-19-3-1-18(2-4-19)13-15-29-17-25(33)22-9-11-24(32)27-23(22)10-12-26(34)31-27/h1-12,25,29-30,32-33H,13-17,28H2,(H,31,34)/t25-/m0/s1
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n/an/an/an/a 0.100n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021868
PNG
(CHEMBL3298328)
Show SMILES NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
Show InChI InChI=1S/C27H30N4O4/c28-14-16-35-21-7-5-20(6-8-21)30-19-3-1-18(2-4-19)13-15-29-17-25(33)22-9-11-24(32)27-23(22)10-12-26(34)31-27/h1-12,25,29-30,32-33H,13-17,28H2,(H,31,34)/t25-/m0/s1
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n/an/an/an/a 0.501n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor in human BEAS-2B cells by cAMP accumulation assay


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50021868
PNG
(CHEMBL3298328)
Show SMILES NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
Show InChI InChI=1S/C27H30N4O4/c28-14-16-35-21-7-5-20(6-8-21)30-19-3-1-18(2-4-19)13-15-29-17-25(33)22-9-11-24(32)27-23(22)10-12-26(34)31-27/h1-12,25,29-30,32-33H,13-17,28H2,(H,31,34)/t25-/m0/s1
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Article
PubMed
n/an/an/an/a 7.90n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair