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BDBM50419652 MILVETEROL

SMILES: O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1

InChI Key: InChIKey=BMKINZUHKYLSKI-DQEYMECFSA-N

Data: 3 KI  9 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 12 hits for monomerid = 50419652   
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))
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
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3.20n/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-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
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3.20n/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))
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
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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))
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/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))
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
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n/an/an/an/a 25n/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


(GUINEA PIG)
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
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n/an/an/an/a 0.0501n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at beta2 receptor in guinea pig trachea assessed as fast onset of inhibition of electrically stimulated contraction


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))
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
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n/an/an/an/a 0.0631n/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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/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))
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
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n/an/an/an/a 0.0631n/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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
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n/an/an/an/a 0.0631n/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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/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 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))
BDBM50419652
PNG
(MILVETEROL)
Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
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n/an/an/an/a 25n/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