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12 similar compounds to monomer 50021868

Compile data set for download or QSAR
Wt: 578.7
BDBM50021888
Wt: 521.6
BDBM50018589
Purchase
Wt: 459.5
BDBM50021867
Purchase
Wt: 488.5
BDBM50021869
Wt: 502.6
BDBM50021873
Wt: 518.6
BDBM50021875
Wt: 574.6
BDBM50021877
Wt: 578.6
BDBM50021881
Wt: 544.6
BDBM50021882
Wt: 621.7
BDBM50021883
Wt: 543.6
BDBM50021884
Wt: 502.6
BDBM50021885

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 63 hits for monomerid = 50021888,50018589,50021867,50021869,50021873,50021875,50021877,50021881,50021882,50021883,50021884,50021885   
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))
BDBM50021888
PNG
(CHEMBL3298987)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
Show InChI InChI=1S/C35H38N4O4/c1-35(2,36)22-43-32-16-12-26(20-29(32)24-6-4-3-5-7-24)38-25-10-8-23(9-11-25)18-19-37-21-31(41)27-13-15-30(40)34-28(27)14-17-33(42)39-34/h3-17,20,31,37-38,40-41H,18-19,21-22,36H2,1-2H3,(H,39,42)/t31-/m0/s1
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1n/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))
BDBM50021869
PNG
(CHEMBL3298329)
Show SMILES NCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C28H32N4O4/c29-15-1-17-36-22-8-6-21(7-9-22)31-20-4-2-19(3-5-20)14-16-30-18-26(34)23-10-12-25(33)28-24(23)11-13-27(35)32-28/h2-13,26,30-31,33-34H,1,14-18,29H2,(H,32,35)/t26-/m0/s1
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5n/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))
BDBM50021873
PNG
(CHEMBL3298330)
Show SMILES NCCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O4/c30-16-1-2-18-37-23-9-7-22(8-10-23)32-21-5-3-20(4-6-21)15-17-31-19-27(35)24-11-13-26(34)29-25(24)12-14-28(36)33-29/h3-14,27,31-32,34-35H,1-2,15-19,30H2,(H,33,36)/t27-/m0/s1
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5n/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))
BDBM50021875
PNG
(CHEMBL3298691)
Show SMILES NCCOCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O5/c30-14-16-37-17-18-38-23-7-5-22(6-8-23)32-21-3-1-20(2-4-21)13-15-31-19-27(35)24-9-11-26(34)29-25(24)10-12-28(36)33-29/h1-12,27,31-32,34-35H,13-19,30H2,(H,33,36)/t27-/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-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50018589
PNG
(CHEMBL3290999)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
Show InChI InChI=1S/C32H31N3O4/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38)/t29-/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-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021885
PNG
(CHEMBL3298986)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O4/c1-29(2,30)18-37-22-9-7-21(8-10-22)32-20-5-3-19(4-6-20)15-16-31-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28/h3-14,26,31-32,34-35H,15-18,30H2,1-2H3,(H,33,36)/t26-/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-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021884
PNG
(CHEMBL3298897)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCN3CCNCC3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C31H37N5O4/c37-28-11-9-26(27-10-12-30(39)35-31(27)28)29(38)21-33-14-13-22-1-3-23(4-2-22)34-24-5-7-25(8-6-24)40-20-19-36-17-15-32-16-18-36/h1-12,29,32-34,37-38H,13-21H2,(H,35,39)/t29-/m0/s1
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10n/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))
BDBM50021881
PNG
(CHEMBL3298762)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCNC(=O)c3ccccc3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C34H34N4O5/c39-30-16-14-28(29-15-17-32(41)38-33(29)30)31(40)22-35-19-18-23-6-8-25(9-7-23)37-26-10-12-27(13-11-26)43-21-20-36-34(42)24-4-2-1-3-5-24/h1-17,31,35,37,39-40H,18-22H2,(H,36,42)(H,38,41)/t31-/m0/s1
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10n/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))
BDBM50021867
PNG
(CHEMBL3298327)
Show SMILES CCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C27H29N3O4/c1-2-34-21-9-7-20(8-10-21)29-19-5-3-18(4-6-19)15-16-28-17-25(32)22-11-13-24(31)27-23(22)12-14-26(33)30-27/h3-14,25,28-29,31-32H,2,15-17H2,1H3,(H,30,33)/t25-/m0/s1
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13n/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))
BDBM50021882
PNG
(CHEMBL3298831)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCN3CCOCC3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C31H36N4O5/c36-28-11-9-26(27-10-12-30(38)34-31(27)28)29(37)21-32-14-13-22-1-3-23(4-2-22)33-24-5-7-25(8-6-24)40-20-17-35-15-18-39-19-16-35/h1-12,29,32-33,36-37H,13-21H2,(H,34,38)/t29-/m0/s1
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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))
BDBM50021877
PNG
(CHEMBL3298692)
Show SMILES CC(C)(C)OC(=O)NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C32H38N4O6/c1-32(2,3)42-31(40)34-18-19-41-24-10-8-23(9-11-24)35-22-6-4-21(5-7-22)16-17-33-20-28(38)25-12-14-27(37)30-26(25)13-15-29(39)36-30/h4-15,28,33,35,37-38H,16-20H2,1-3H3,(H,34,40)(H,36,39)/t28-/m0/s1
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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))
BDBM50021883
PNG
(CHEMBL3298832)
Show SMILES CS(=O)(=O)N1CCN(CCOc2ccc(Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CC1
Show InChI InChI=1S/C32H39N5O6S/c1-44(41,42)37-18-16-36(17-19-37)20-21-43-26-8-6-25(7-9-26)34-24-4-2-23(3-5-24)14-15-33-22-30(39)27-10-12-29(38)32-28(27)11-13-31(40)35-32/h2-13,30,33-34,38-39H,14-22H2,1H3,(H,35,40)/t30-/m0/s1
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32n/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))
BDBM50021883
PNG
(CHEMBL3298832)
Show SMILES CS(=O)(=O)N1CCN(CCOc2ccc(Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CC1
Show InChI InChI=1S/C32H39N5O6S/c1-44(41,42)37-18-16-36(17-19-37)20-21-43-26-8-6-25(7-9-26)34-24-4-2-23(3-5-24)14-15-33-22-30(39)27-10-12-29(38)32-28(27)11-13-31(40)35-32/h2-13,30,33-34,38-39H,14-22H2,1H3,(H,35,40)/t30-/m0/s1
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n/an/an/an/a 6.30n/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-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021884
PNG
(CHEMBL3298897)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCN3CCNCC3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C31H37N5O4/c37-28-11-9-26(27-10-12-30(39)35-31(27)28)29(38)21-33-14-13-22-1-3-23(4-2-22)34-24-5-7-25(8-6-24)40-20-19-36-17-15-32-16-18-36/h1-12,29,32-34,37-38H,13-21H2,(H,35,39)/t29-/m0/s1
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n/an/an/an/a 1.60n/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-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021885
PNG
(CHEMBL3298986)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O4/c1-29(2,30)18-37-22-9-7-21(8-10-22)32-20-5-3-19(4-6-20)15-16-31-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28/h3-14,26,31-32,34-35H,15-18,30H2,1-2H3,(H,33,36)/t26-/m0/s1
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n/an/an/an/a 1n/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-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021888
PNG
(CHEMBL3298987)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
Show InChI InChI=1S/C35H38N4O4/c1-35(2,36)22-43-32-16-12-26(20-29(32)24-6-4-3-5-7-24)38-25-10-8-23(9-11-25)18-19-37-21-31(41)27-13-15-30(40)34-28(27)14-17-33(42)39-34/h3-17,20,31,37-38,40-41H,18-19,21-22,36H2,1-2H3,(H,39,42)/t31-/m0/s1
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n/an/an/an/a 0.631n/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))
BDBM50018589
PNG
(CHEMBL3290999)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
Show InChI InChI=1S/C32H31N3O4/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38)/t29-/m0/s1
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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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50021869
PNG
(CHEMBL3298329)
Show SMILES NCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C28H32N4O4/c29-15-1-17-36-22-8-6-21(7-9-22)31-20-4-2-19(3-5-20)14-16-30-18-26(34)23-10-12-25(33)28-24(23)11-13-27(35)32-28/h2-13,26,30-31,33-34H,1,14-18,29H2,(H,32,35)/t26-/m0/s1
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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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50021873
PNG
(CHEMBL3298330)
Show SMILES NCCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O4/c30-16-1-2-18-37-23-9-7-22(8-10-23)32-21-5-3-20(4-6-21)15-17-31-19-27(35)24-11-13-26(34)29-25(24)12-14-28(36)33-29/h3-14,27,31-32,34-35H,1-2,15-19,30H2,(H,33,36)/t27-/m0/s1
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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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50021875
PNG
(CHEMBL3298691)
Show SMILES NCCOCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O5/c30-14-16-37-17-18-38-23-7-5-22(6-8-23)32-21-3-1-20(2-4-21)13-15-31-19-27(35)24-9-11-26(34)29-25(24)10-12-28(36)33-29/h1-12,27,31-32,34-35H,13-19,30H2,(H,33,36)/t27-/m0/s1
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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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50021877
PNG
(CHEMBL3298692)
Show SMILES CC(C)(C)OC(=O)NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C32H38N4O6/c1-32(2,3)42-31(40)34-18-19-41-24-10-8-23(9-11-24)35-22-6-4-21(5-7-22)16-17-33-20-28(38)25-12-14-27(37)30-26(25)13-15-29(39)36-30/h4-15,28,33,35,37-38H,16-20H2,1-3H3,(H,34,40)(H,36,39)/t28-/m0/s1
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n/an/an/an/a 13n/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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50021881
PNG
(CHEMBL3298762)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCNC(=O)c3ccccc3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C34H34N4O5/c39-30-16-14-28(29-15-17-32(41)38-33(29)30)31(40)22-35-19-18-23-6-8-25(9-7-23)37-26-10-12-27(13-11-26)43-21-20-36-34(42)24-4-2-1-3-5-24/h1-17,31,35,37,39-40H,18-22H2,(H,36,42)(H,38,41)/t31-/m0/s1
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n/an/an/an/a 2n/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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50021882
PNG
(CHEMBL3298831)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCN3CCOCC3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C31H36N4O5/c36-28-11-9-26(27-10-12-30(38)34-31(27)28)29(37)21-32-14-13-22-1-3-23(4-2-22)33-24-5-7-25(8-6-24)40-20-17-35-15-18-39-19-16-35/h1-12,29,32-33,36-37H,13-21H2,(H,34,38)/t29-/m0/s1
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n/an/an/an/a 13n/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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50021883
PNG
(CHEMBL3298832)
Show SMILES CS(=O)(=O)N1CCN(CCOc2ccc(Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CC1
Show InChI InChI=1S/C32H39N5O6S/c1-44(41,42)37-18-16-36(17-19-37)20-21-43-26-8-6-25(7-9-26)34-24-4-2-23(3-5-24)14-15-33-22-30(39)27-10-12-29(38)32-28(27)11-13-31(40)35-32/h2-13,30,33-34,38-39H,14-22H2,1H3,(H,35,40)/t30-/m0/s1
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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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50021884
PNG
(CHEMBL3298897)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCN3CCNCC3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C31H37N5O4/c37-28-11-9-26(27-10-12-30(39)35-31(27)28)29(38)21-33-14-13-22-1-3-23(4-2-22)34-24-5-7-25(8-6-24)40-20-19-36-17-15-32-16-18-36/h1-12,29,32-34,37-38H,13-21H2,(H,35,39)/t29-/m0/s1
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n/an/an/an/a 10n/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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50021885
PNG
(CHEMBL3298986)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O4/c1-29(2,30)18-37-22-9-7-21(8-10-22)32-20-5-3-19(4-6-20)15-16-31-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28/h3-14,26,31-32,34-35H,15-18,30H2,1-2H3,(H,33,36)/t26-/m0/s1
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n/an/an/an/a 6.30n/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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50021888
PNG
(CHEMBL3298987)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
Show InChI InChI=1S/C35H38N4O4/c1-35(2,36)22-43-32-16-12-26(20-29(32)24-6-4-3-5-7-24)38-25-10-8-23(9-11-25)18-19-37-21-31(41)27-13-15-30(40)34-28(27)14-17-33(42)39-34/h3-17,20,31,37-38,40-41H,18-19,21-22,36H2,1-2H3,(H,39,42)/t31-/m0/s1
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n/an/an/an/a 1.60n/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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50018589
PNG
(CHEMBL3290999)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
Show InChI InChI=1S/C32H31N3O4/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38)/t29-/m0/s1
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n/an/an/an/a 0.126n/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))
BDBM50021867
PNG
(CHEMBL3298327)
Show SMILES CCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C27H29N3O4/c1-2-34-21-9-7-20(8-10-21)29-19-5-3-18(4-6-19)15-16-28-17-25(32)22-11-13-24(31)27-23(22)12-14-26(33)30-27/h3-14,25,28-29,31-32H,2,15-17H2,1H3,(H,30,33)/t25-/m0/s1
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n/an/an/an/a 0.251n/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))
BDBM50021869
PNG
(CHEMBL3298329)
Show SMILES NCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C28H32N4O4/c29-15-1-17-36-22-8-6-21(7-9-22)31-20-4-2-19(3-5-20)14-16-30-18-26(34)23-10-12-25(33)28-24(23)11-13-27(35)32-28/h2-13,26,30-31,33-34H,1,14-18,29H2,(H,32,35)/t26-/m0/s1
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n/an/an/an/a 0.158n/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))
BDBM50021873
PNG
(CHEMBL3298330)
Show SMILES NCCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O4/c30-16-1-2-18-37-23-9-7-22(8-10-23)32-21-5-3-20(4-6-21)15-17-31-19-27(35)24-11-13-26(34)29-25(24)12-14-28(36)33-29/h3-14,27,31-32,34-35H,1-2,15-19,30H2,(H,33,36)/t27-/m0/s1
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n/an/an/an/a 0.126n/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))
BDBM50021875
PNG
(CHEMBL3298691)
Show SMILES NCCOCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O5/c30-14-16-37-17-18-38-23-7-5-22(6-8-23)32-21-3-1-20(2-4-21)13-15-31-19-27(35)24-9-11-26(34)29-25(24)10-12-28(36)33-29/h1-12,27,31-32,34-35H,13-19,30H2,(H,33,36)/t27-/m0/s1
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n/an/an/an/a 0.158n/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))
BDBM50021877
PNG
(CHEMBL3298692)
Show SMILES CC(C)(C)OC(=O)NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C32H38N4O6/c1-32(2,3)42-31(40)34-18-19-41-24-10-8-23(9-11-24)35-22-6-4-21(5-7-22)16-17-33-20-28(38)25-12-14-27(37)30-26(25)13-15-29(39)36-30/h4-15,28,33,35,37-38H,16-20H2,1-3H3,(H,34,40)(H,36,39)/t28-/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 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))
BDBM50021881
PNG
(CHEMBL3298762)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCNC(=O)c3ccccc3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C34H34N4O5/c39-30-16-14-28(29-15-17-32(41)38-33(29)30)31(40)22-35-19-18-23-6-8-25(9-7-23)37-26-10-12-27(13-11-26)43-21-20-36-34(42)24-4-2-1-3-5-24/h1-17,31,35,37,39-40H,18-22H2,(H,36,42)(H,38,41)/t31-/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 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))
BDBM50021882
PNG
(CHEMBL3298831)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCN3CCOCC3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C31H36N4O5/c36-28-11-9-26(27-10-12-30(38)34-31(27)28)29(37)21-32-14-13-22-1-3-23(4-2-22)33-24-5-7-25(8-6-24)40-20-17-35-15-18-39-19-16-35/h1-12,29,32-33,36-37H,13-21H2,(H,34,38)/t29-/m0/s1
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n/an/an/an/a 0.316n/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))
BDBM50021883
PNG
(CHEMBL3298832)
Show SMILES CS(=O)(=O)N1CCN(CCOc2ccc(Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CC1
Show InChI InChI=1S/C32H39N5O6S/c1-44(41,42)37-18-16-36(17-19-37)20-21-43-26-8-6-25(7-9-26)34-24-4-2-23(3-5-24)14-15-33-22-30(39)27-10-12-29(38)32-28(27)11-13-31(40)35-32/h2-13,30,33-34,38-39H,14-22H2,1H3,(H,35,40)/t30-/m0/s1
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n/an/an/an/a 0.631n/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))
BDBM50021884
PNG
(CHEMBL3298897)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCN3CCNCC3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C31H37N5O4/c37-28-11-9-26(27-10-12-30(39)35-31(27)28)29(38)21-33-14-13-22-1-3-23(4-2-22)34-24-5-7-25(8-6-24)40-20-19-36-17-15-32-16-18-36/h1-12,29,32-34,37-38H,13-21H2,(H,35,39)/t29-/m0/s1
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n/an/an/an/a 0.126n/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))
BDBM50021885
PNG
(CHEMBL3298986)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O4/c1-29(2,30)18-37-22-9-7-21(8-10-22)32-20-5-3-19(4-6-20)15-16-31-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28/h3-14,26,31-32,34-35H,15-18,30H2,1-2H3,(H,33,36)/t26-/m0/s1
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n/an/an/an/a 0.0794n/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))
BDBM50021888
PNG
(CHEMBL3298987)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
Show InChI InChI=1S/C35H38N4O4/c1-35(2,36)22-43-32-16-12-26(20-29(32)24-6-4-3-5-7-24)38-25-10-8-23(9-11-25)18-19-37-21-31(41)27-13-15-30(40)34-28(27)14-17-33(42)39-34/h3-17,20,31,37-38,40-41H,18-19,21-22,36H2,1-2H3,(H,39,42)/t31-/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))
BDBM50018589
PNG
(CHEMBL3290999)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
Show InChI InChI=1S/C32H31N3O4/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38)/t29-/m0/s1
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n/an/an/an/a 13n/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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021869
PNG
(CHEMBL3298329)
Show SMILES NCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C28H32N4O4/c29-15-1-17-36-22-8-6-21(7-9-22)31-20-4-2-19(3-5-20)14-16-30-18-26(34)23-10-12-25(33)28-24(23)11-13-27(35)32-28/h2-13,26,30-31,33-34H,1,14-18,29H2,(H,32,35)/t26-/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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021873
PNG
(CHEMBL3298330)
Show SMILES NCCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O4/c30-16-1-2-18-37-23-9-7-22(8-10-23)32-21-5-3-20(4-6-21)15-17-31-19-27(35)24-11-13-26(34)29-25(24)12-14-28(36)33-29/h3-14,27,31-32,34-35H,1-2,15-19,30H2,(H,33,36)/t27-/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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021875
PNG
(CHEMBL3298691)
Show SMILES NCCOCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O5/c30-14-16-37-17-18-38-23-7-5-22(6-8-23)32-21-3-1-20(2-4-21)13-15-31-19-27(35)24-9-11-26(34)29-25(24)10-12-28(36)33-29/h1-12,27,31-32,34-35H,13-19,30H2,(H,33,36)/t27-/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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021877
PNG
(CHEMBL3298692)
Show SMILES CC(C)(C)OC(=O)NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C32H38N4O6/c1-32(2,3)42-31(40)34-18-19-41-24-10-8-23(9-11-24)35-22-6-4-21(5-7-22)16-17-33-20-28(38)25-12-14-27(37)30-26(25)13-15-29(39)36-30/h4-15,28,33,35,37-38H,16-20H2,1-3H3,(H,34,40)(H,36,39)/t28-/m0/s1
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n/an/an/an/a 13n/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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021881
PNG
(CHEMBL3298762)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCNC(=O)c3ccccc3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C34H34N4O5/c39-30-16-14-28(29-15-17-32(41)38-33(29)30)31(40)22-35-19-18-23-6-8-25(9-7-23)37-26-10-12-27(13-11-26)43-21-20-36-34(42)24-4-2-1-3-5-24/h1-17,31,35,37,39-40H,18-22H2,(H,36,42)(H,38,41)/t31-/m0/s1
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n/an/an/an/a 13n/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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021882
PNG
(CHEMBL3298831)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCN3CCOCC3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C31H36N4O5/c36-28-11-9-26(27-10-12-30(38)34-31(27)28)29(37)21-32-14-13-22-1-3-23(4-2-22)33-24-5-7-25(8-6-24)40-20-17-35-15-18-39-19-16-35/h1-12,29,32-33,36-37H,13-21H2,(H,34,38)/t29-/m0/s1
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n/an/an/an/a 50n/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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021883
PNG
(CHEMBL3298832)
Show SMILES CS(=O)(=O)N1CCN(CCOc2ccc(Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CC1
Show InChI InChI=1S/C32H39N5O6S/c1-44(41,42)37-18-16-36(17-19-37)20-21-43-26-8-6-25(7-9-26)34-24-4-2-23(3-5-24)14-15-33-22-30(39)27-10-12-29(38)32-28(27)11-13-31(40)35-32/h2-13,30,33-34,38-39H,14-22H2,1H3,(H,35,40)/t30-/m0/s1
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n/an/an/an/a 32n/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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021884
PNG
(CHEMBL3298897)
Show SMILES O[C@@H](CNCCc1ccc(Nc2ccc(OCCN3CCNCC3)cc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
Show InChI InChI=1S/C31H37N5O4/c37-28-11-9-26(27-10-12-30(39)35-31(27)28)29(38)21-33-14-13-22-1-3-23(4-2-22)34-24-5-7-25(8-6-24)40-20-19-36-17-15-32-16-18-36/h1-12,29,32-34,37-38H,13-21H2,(H,35,39)/t29-/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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021885
PNG
(CHEMBL3298986)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C29H34N4O4/c1-29(2,30)18-37-22-9-7-21(8-10-22)32-20-5-3-19(4-6-20)15-16-31-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28/h3-14,26,31-32,34-35H,15-18,30H2,1-2H3,(H,33,36)/t26-/m0/s1
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n/an/an/an/a 63n/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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021888
PNG
(CHEMBL3298987)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
Show InChI InChI=1S/C35H38N4O4/c1-35(2,36)22-43-32-16-12-26(20-29(32)24-6-4-3-5-7-24)38-25-10-8-23(9-11-25)18-19-37-21-31(41)27-13-15-30(40)34-28(27)14-17-33(42)39-34/h3-17,20,31,37-38,40-41H,18-19,21-22,36H2,1-2H3,(H,39,42)/t31-/m0/s1
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n/an/an/an/a 7.90n/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
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