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PubMed code 19608416

Compile data set for download or QSAR
Found 29 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50296967
PNG
(3-(cyclohexyloxy)-4'-(2-((1R,2S)-1-hydroxy-1-(4-hy...)
Show SMILES C[C@H](NCCc1ccc(cc1)-c1ccc(C(=O)NS(C)(=O)=O)c(OC2CCCCC2)c1)[C@H](O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C31H38N2O6S/c1-21(30(35)24-12-15-26(34)16-13-24)32-19-18-22-8-10-23(11-9-22)25-14-17-28(31(36)33-40(2,37)38)29(20-25)39-27-6-4-3-5-7-27/h8-17,20-21,27,30,32,34-35H,3-7,18-19H2,1-2H3,(H,33,36)/t21-,30-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Canis familiaris)		BDBM50296957
PNG
(4'-(2-((1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C28H34N2O6S/c1-18(2)36-26-17-23(11-14-25(26)28(33)30-37(4,34)35)21-7-5-20(6-8-21)15-16-29-19(3)27(32)22-9-12-24(31)13-10-22/h5-14,17-19,27,29,31-32H,15-16H2,1-4H3,(H,30,33)/t19-,27-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at dog recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immun...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50249638
PNG
(4'-(2-{[(2R)-2-(4-Aminophenyl)-2-hydroxyethyl]amin...)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1OC1CCCCC1)-c1ccc(CCNC[C@H](O)c2ccc(N)cc2)cc1 |r|
Show InChI InChI=1S/C30H37N3O5S/c1-39(36,37)33-30(35)27-16-13-24(19-29(27)38-26-5-3-2-4-6-26)22-9-7-21(8-10-22)17-18-32-20-28(34)23-11-14-25(31)15-12-23/h7-16,19,26,28,32,34H,2-6,17-18,20,31H2,1H3,(H,33,35)/t28-/m0/s1
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n/an/an/an/a 0.5n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50296958
PNG
(4'-((R)-2-((R)-2-hydroxy-2-phenylethylamino)propyl...)
Show SMILES CC(C)Cc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(C[C@@H](C)NC[C@H](O)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C29H36N2O4S/c1-20(2)16-26-18-25(14-15-27(26)29(33)31-36(4,34)35)23-12-10-22(11-13-23)17-21(3)30-19-28(32)24-8-6-5-7-9-24/h5-15,18,20-21,28,30,32H,16-17,19H2,1-4H3,(H,31,33)/t21-,28+/m1/s1
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n/an/an/an/a 73n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50296968
PNG
(3-(cyclohexyloxy)-4'-(2-((1R,2S)-1-hydroxy-1-(4-me...)
Show SMILES COc1ccc(cc1)[C@@H](O)[C@H](C)NCCc1ccc(cc1)-c1ccc(C(=O)NS(C)(=O)=O)c(OC2CCCCC2)c1 |r|
Show InChI InChI=1S/C32H40N2O6S/c1-22(31(35)25-13-16-27(39-2)17-14-25)33-20-19-23-9-11-24(12-10-23)26-15-18-29(32(36)34-41(3,37)38)30(21-26)40-28-7-5-4-6-8-28/h9-18,21-22,28,31,33,35H,4-8,19-20H2,1-3H3,(H,34,36)/t22-,31-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50296959
PNG
(3-(cyclohexyloxy)-4'-((S)-3-hydroxy-2-((R)-2-hydro...)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1OC1CCCCC1)-c1ccc(C[C@@H](CO)NC[C@H](O)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C31H38N2O6S/c1-40(37,38)33-31(36)28-17-16-25(19-30(28)39-27-10-6-3-7-11-27)23-14-12-22(13-15-23)18-26(21-34)32-20-29(35)24-8-4-2-5-9-24/h2,4-5,8-9,12-17,19,26-27,29,32,34-35H,3,6-7,10-11,18,20-21H2,1H3,(H,33,36)/t26-,29-/m0/s1
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n/an/an/an/a 0.820n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50296966
PNG
(4'-(2-((1R,2S)-1-hydroxy-1-(3-hydroxyphenyl)propan...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCN[C@@H](C)[C@H](O)c2cccc(O)c2)cc1 |r|
Show InChI InChI=1S/C28H34N2O6S/c1-18(2)36-26-17-22(12-13-25(26)28(33)30-37(4,34)35)21-10-8-20(9-11-21)14-15-29-19(3)27(32)23-6-5-7-24(31)16-23/h5-13,16-19,27,29,31-32H,14-15H2,1-4H3,(H,30,33)/t19-,27-/m0/s1
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n/an/an/an/a 0.0440n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50296960
PNG
((R)-4'-(2-(2-(6-acetamidopyridin-3-yl)-2-hydroxyet...)
Show SMILES CC(=O)Nc1ccc(cn1)[C@@H](O)CNCCc1ccc(cc1)-c1ccc(C(=O)NS(C)(=O)=O)c(OC2CCCCC2)c1 |r|
Show InChI InChI=1S/C31H38N4O6S/c1-21(36)34-30-15-13-25(19-33-30)28(37)20-32-17-16-22-8-10-23(11-9-22)24-12-14-27(31(38)35-42(2,39)40)29(18-24)41-26-6-4-3-5-7-26/h8-15,18-19,26,28,32,37H,3-7,16-17,20H2,1-2H3,(H,35,38)(H,33,34,36)/t28-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50296957
PNG
(4'-(2-((1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C28H34N2O6S/c1-18(2)36-26-17-23(11-14-25(26)28(33)30-37(4,34)35)21-7-5-20(6-8-21)15-16-29-19(3)27(32)22-9-12-24(31)13-10-22/h5-14,17-19,27,29,31-32H,15-16H2,1-4H3,(H,30,33)/t19-,27-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50296960
PNG
((R)-4'-(2-(2-(6-acetamidopyridin-3-yl)-2-hydroxyet...)
Show SMILES CC(=O)Nc1ccc(cn1)[C@@H](O)CNCCc1ccc(cc1)-c1ccc(C(=O)NS(C)(=O)=O)c(OC2CCCCC2)c1 |r|
Show InChI InChI=1S/C31H38N4O6S/c1-21(36)34-30-15-13-25(19-33-30)28(37)20-32-17-16-22-8-10-23(11-9-22)24-12-14-27(31(38)35-42(2,39)40)29(18-24)41-26-6-4-3-5-7-26/h8-15,18-19,26,28,32,37H,3-7,16-17,20H2,1-2H3,(H,35,38)(H,33,34,36)/t28-/m0/s1
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n/an/an/an/a 0.230n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50296965
PNG
((R)-4'-(2-(2-hydroxy-2-(4-hydroxy-3-(methylsulfona...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1 |r|
Show InChI InChI=1S/C28H35N3O8S2/c1-18(2)39-27-16-21(9-11-23(27)28(34)31-41(4,37)38)20-7-5-19(6-8-20)13-14-29-17-26(33)22-10-12-25(32)24(15-22)30-40(3,35)36/h5-12,15-16,18,26,29-30,32-33H,13-14,17H2,1-4H3,(H,31,34)/t26-/m0/s1
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n/an/an/an/a 0.260n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50296959
PNG
(3-(cyclohexyloxy)-4'-((S)-3-hydroxy-2-((R)-2-hydro...)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1OC1CCCCC1)-c1ccc(C[C@@H](CO)NC[C@H](O)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C31H38N2O6S/c1-40(37,38)33-31(36)28-17-16-25(19-30(28)39-27-10-6-3-7-11-27)23-14-12-22(13-15-23)18-26(21-34)32-20-29(35)24-8-4-2-5-9-24/h2,4-5,8-9,12-17,19,26-27,29,32,34-35H,3,6-7,10-11,18,20-21H2,1H3,(H,33,36)/t26-,29-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50249638
PNG
(4'-(2-{[(2R)-2-(4-Aminophenyl)-2-hydroxyethyl]amin...)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1OC1CCCCC1)-c1ccc(CCNC[C@H](O)c2ccc(N)cc2)cc1 |r|
Show InChI InChI=1S/C30H37N3O5S/c1-39(36,37)33-30(35)27-16-13-24(19-29(27)38-26-5-3-2-4-6-26)22-9-7-21(8-10-22)17-18-32-20-28(34)23-11-14-25(31)15-12-23/h7-16,19,26,28,32,34H,2-6,17-18,20,31H2,1H3,(H,33,35)/t28-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50296965
PNG
((R)-4'-(2-(2-hydroxy-2-(4-hydroxy-3-(methylsulfona...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1 |r|
Show InChI InChI=1S/C28H35N3O8S2/c1-18(2)39-27-16-21(9-11-23(27)28(34)31-41(4,37)38)20-7-5-19(6-8-20)13-14-29-17-26(33)22-10-12-25(32)24(15-22)30-40(3,35)36/h5-12,15-16,18,26,29-30,32-33H,13-14,17H2,1-4H3,(H,31,34)/t26-/m0/s1
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n/an/an/an/a 150n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM25392
PNG
(4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...)
Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
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n/an/an/an/a 2n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50296961
PNG
((R)-4'-(2-(2-(3-aminophenyl)-2-hydroxyethylamino)e...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCNC[C@H](O)c2cccc(N)c2)cc1 |r|
Show InChI InChI=1S/C27H33N3O5S/c1-18(2)35-26-16-21(11-12-24(26)27(32)30-36(3,33)34)20-9-7-19(8-10-20)13-14-29-17-25(31)22-5-4-6-23(28)15-22/h4-12,15-16,18,25,29,31H,13-14,17,28H2,1-3H3,(H,30,32)/t25-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50296966
PNG
(4'-(2-((1R,2S)-1-hydroxy-1-(3-hydroxyphenyl)propan...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCN[C@@H](C)[C@H](O)c2cccc(O)c2)cc1 |r|
Show InChI InChI=1S/C28H34N2O6S/c1-18(2)36-26-17-22(12-13-25(26)28(33)30-37(4,34)35)21-10-8-20(9-11-21)14-15-29-19(3)27(32)23-6-5-7-24(31)16-23/h5-13,16-19,27,29,31-32H,14-15H2,1-4H3,(H,30,33)/t19-,27-/m0/s1
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n/an/an/an/a 130n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50296961
PNG
((R)-4'-(2-(2-(3-aminophenyl)-2-hydroxyethylamino)e...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCNC[C@H](O)c2cccc(N)c2)cc1 |r|
Show InChI InChI=1S/C27H33N3O5S/c1-18(2)35-26-16-21(11-12-24(26)27(32)30-36(3,33)34)20-9-7-19(8-10-20)13-14-29-17-25(31)22-5-4-6-23(28)15-22/h4-12,15-16,18,25,29,31H,13-14,17,28H2,1-3H3,(H,30,32)/t25-/m0/s1
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n/an/an/an/a 6n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50296967
PNG
(3-(cyclohexyloxy)-4'-(2-((1R,2S)-1-hydroxy-1-(4-hy...)
Show SMILES C[C@H](NCCc1ccc(cc1)-c1ccc(C(=O)NS(C)(=O)=O)c(OC2CCCCC2)c1)[C@H](O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C31H38N2O6S/c1-21(30(35)24-12-15-26(34)16-13-24)32-19-18-22-8-10-23(11-9-22)25-14-17-28(31(36)33-40(2,37)38)29(20-25)39-27-6-4-3-5-7-27/h8-17,20-21,27,30,32,34-35H,3-7,18-19H2,1-2H3,(H,33,36)/t21-,30-/m0/s1
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n/an/an/an/a 0.350n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50296968
PNG
(3-(cyclohexyloxy)-4'-(2-((1R,2S)-1-hydroxy-1-(4-me...)
Show SMILES COc1ccc(cc1)[C@@H](O)[C@H](C)NCCc1ccc(cc1)-c1ccc(C(=O)NS(C)(=O)=O)c(OC2CCCCC2)c1 |r|
Show InChI InChI=1S/C32H40N2O6S/c1-22(31(35)25-13-16-27(39-2)17-14-25)33-20-19-23-9-11-24(12-10-23)26-15-18-29(32(36)34-41(3,37)38)30(21-26)40-28-7-5-4-6-8-28/h9-18,21-22,28,31,33,35H,4-8,19-20H2,1-3H3,(H,34,36)/t22-,31-/m0/s1
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n/an/an/an/a 28n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50296967
PNG
(3-(cyclohexyloxy)-4'-(2-((1R,2S)-1-hydroxy-1-(4-hy...)
Show SMILES C[C@H](NCCc1ccc(cc1)-c1ccc(C(=O)NS(C)(=O)=O)c(OC2CCCCC2)c1)[C@H](O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C31H38N2O6S/c1-21(30(35)24-12-15-26(34)16-13-24)32-19-18-22-8-10-23(11-9-22)25-14-17-28(31(36)33-40(2,37)38)29(20-25)39-27-6-4-3-5-7-27/h8-17,20-21,27,30,32,34-35H,3-7,18-19H2,1-2H3,(H,33,36)/t21-,30-/m0/s1
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n/an/an/an/a 110n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50296962
PNG
((R)-4'-(2-(2-(3-aminophenyl)-2-hydroxyethylamino)e...)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1OC1CCCCC1)-c1ccc(CCNC[C@H](O)c2cccc(N)c2)cc1 |r|
Show InChI InChI=1S/C30H37N3O5S/c1-39(36,37)33-30(35)27-15-14-23(19-29(27)38-26-8-3-2-4-9-26)22-12-10-21(11-13-22)16-17-32-20-28(34)24-6-5-7-25(31)18-24/h5-7,10-15,18-19,26,28,32,34H,2-4,8-9,16-17,20,31H2,1H3,(H,33,35)/t28-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50249637
PNG
(4'-(2-{[(2R)-2-(4-Aminophenyl)-2-hydroxyethyl]amin...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCNC[C@H](O)c2ccc(N)cc2)cc1 |r|
Show InChI InChI=1S/C27H33N3O5S/c1-18(2)35-26-16-22(10-13-24(26)27(32)30-36(3,33)34)20-6-4-19(5-7-20)14-15-29-17-25(31)21-8-11-23(28)12-9-21/h4-13,16,18,25,29,31H,14-15,17,28H2,1-3H3,(H,30,32)/t25-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM25392
PNG
(4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...)
Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
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n/an/an/an/a 0.840n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50296958
PNG
(4'-((R)-2-((R)-2-hydroxy-2-phenylethylamino)propyl...)
Show SMILES CC(C)Cc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(C[C@@H](C)NC[C@H](O)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C29H36N2O4S/c1-20(2)16-26-18-25(14-15-27(26)29(33)31-36(4,34)35)23-12-10-22(11-13-23)17-21(3)30-19-28(32)24-8-6-5-7-9-24/h5-15,18,20-21,28,30,32H,16-17,19H2,1-4H3,(H,31,33)/t21-,28+/m1/s1
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n/an/an/an/a 0.100n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50296962
PNG
((R)-4'-(2-(2-(3-aminophenyl)-2-hydroxyethylamino)e...)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1OC1CCCCC1)-c1ccc(CCNC[C@H](O)c2cccc(N)c2)cc1 |r|
Show InChI InChI=1S/C30H37N3O5S/c1-39(36,37)33-30(35)27-15-14-23(19-29(27)38-26-8-3-2-4-9-26)22-12-10-21(11-13-22)16-17-32-20-28(34)24-6-5-7-25(31)18-24/h5-7,10-15,18-19,26,28,32,34H,2-4,8-9,16-17,20,31H2,1H3,(H,33,35)/t28-/m0/s1
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n/an/an/an/a 1.20n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50296957
PNG
(4'-(2-((1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C28H34N2O6S/c1-18(2)36-26-17-23(11-14-25(26)28(33)30-37(4,34)35)21-7-5-20(6-8-21)15-16-29-19(3)27(32)22-9-12-24(31)13-10-22/h5-14,17-19,27,29,31-32H,15-16H2,1-4H3,(H,30,33)/t19-,27-/m0/s1
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n/an/an/an/a 0.160n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50296957
PNG
(4'-(2-((1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1 |r|
Show InChI InChI=1S/C28H34N2O6S/c1-18(2)36-26-17-23(11-14-25(26)28(33)30-37(4,34)35)21-7-5-20(6-8-21)15-16-29-19(3)27(32)22-9-12-24(31)13-10-22/h5-14,17-19,27,29,31-32H,15-16H2,1-4H3,(H,30,33)/t19-,27-/m0/s1
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n/an/an/an/a 290n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme im...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50249637
PNG
(4'-(2-{[(2R)-2-(4-Aminophenyl)-2-hydroxyethyl]amin...)
Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCNC[C@H](O)c2ccc(N)cc2)cc1 |r|
Show InChI InChI=1S/C27H33N3O5S/c1-18(2)35-26-16-22(10-13-24(26)27(32)30-36(3,33)34)20-6-4-19(5-7-20)14-15-29-17-25(31)21-8-11-23(28)12-9-21/h4-13,16,18,25,29,31H,14-15,17,28H2,1-3H3,(H,30,32)/t25-/m0/s1
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n/an/an/an/a 5.5n/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme imm...

Bioorg Med Chem Lett 19: 4679-83 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.083
BindingDB Entry DOI: 10.7270/Q2S183DR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%