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Compile Data Set for Download or QSAR

Found 34 hits Enz. Inhib. hit(s) with all data for entry = 50012471   
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))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
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140n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity of compound against Beta-2 adrenergic receptor was determined


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50119195
PNG
(CHEMBL317003 | {1-[4-(4-{[(R)-2-Hydroxy-2-(4-hydro...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1cc(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N4O8S2/c1-44(40,41)33-27-16-22(6-11-29(27)36)30(37)19-32-18-21-12-14-34(15-13-21)45(42,43)25-9-7-24(8-10-25)35-20-23(17-31(38)39)26-4-2-3-5-28(26)35/h2-11,16,20-21,30,32-33,36-37H,12-15,17-19H2,1H3,(H,38,39)/t30-/m0/s1
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180n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity of compound against Beta-2 adrenergic receptor was determined


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119195
PNG
(CHEMBL317003 | {1-[4-(4-{[(R)-2-Hydroxy-2-(4-hydro...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1cc(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N4O8S2/c1-44(40,41)33-27-16-22(6-11-29(27)36)30(37)19-32-18-21-12-14-34(15-13-21)45(42,43)25-9-7-24(8-10-25)35-20-23(17-31(38)39)26-4-2-3-5-28(26)35/h2-11,16,20-21,30,32-33,36-37H,12-15,17-19H2,1H3,(H,38,39)/t30-/m0/s1
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240n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity of compound against Beta-1 adrenergic receptor was determined


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
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6.60E+3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity of compound against Beta-1 adrenergic receptor was determined


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50119200
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1)C(O)=O
Show InChI InChI=1S/C28H40N4O7S/c1-18(2)14-24(28(36)37)30-27(35)20-4-7-22(8-5-20)32-12-10-19(11-13-32)16-29-17-26(34)21-6-9-25(33)23(15-21)31-40(3,38)39/h4-9,15,18-19,24,26,29,31,33-34H,10-14,16-17H2,1-3H3,(H,30,35)(H,36,37)/t24-,26-/m0/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50119198
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)c1ccc(cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H34N4O9S/c1-40(38,39)29-20-12-18(4-7-22(20)31)23(32)15-27-14-16-8-10-30(11-9-16)19-5-2-17(3-6-19)25(35)28-21(26(36)37)13-24(33)34/h2-7,12,16,21,23,27,29,31-32H,8-11,13-15H2,1H3,(H,28,35)(H,33,34)(H,36,37)/t21-,23-/m0/s1
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n/an/an/an/a 5n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50119199
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C31H38N4O7S/c1-43(41,42)34-26-18-24(9-12-28(26)36)29(37)20-32-19-22-13-15-35(16-14-22)25-10-7-23(8-11-25)30(38)33-27(31(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,34,36-37H,13-17,19-20H2,1H3,(H,33,38)(H,39,40)/t27-,29-/m0/s1
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n/an/an/an/a 2.00E+4n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50119201
PNG
(CHEMBL99219 | N-(5-{2-[(1-{4-[3-(2,5-Difluoro-benz...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cc(F)ccc2F)cc1
Show InChI InChI=1S/C29H35F2N5O7S2/c1-44(40,41)35-26-15-20(2-9-27(26)37)28(38)18-32-16-19-10-12-36(13-11-19)45(42,43)24-6-4-23(5-7-24)34-29(39)33-17-21-14-22(30)3-8-25(21)31/h2-9,14-15,19,28,32,35,37-38H,10-13,16-18H2,1H3,(H2,33,34,39)/t28-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor agonist activity was determined by a measurement of increased cAMP levels in CHO cells expressing human Beta-2 adrenergic ...


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50119193
PNG
(1-[4-(4-{[2-Hydroxy-2-(4-hydroxy-3-methanesulfonyl...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C25H31N5O8S2/c1-39(35,36)28-22-12-18(2-7-23(22)31)24(32)15-26-13-17-8-10-29(11-9-17)40(37,38)21-5-3-20(4-6-21)30-16-19(14-27-30)25(33)34/h2-7,12,14,16-17,24,26,28,31-32H,8-11,13,15H2,1H3,(H,33,34)/t24-/m0/s1
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n/an/an/an/a 10n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50119194
PNG
(CHEMBL100589 | N-(5-{2-[(1-{4-[3-(2,5-Difluoro-ben...)
Show SMILES CC(C)N(Cc1cc(F)ccc1F)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C32H41F2N5O7S2/c1-21(2)39(20-24-16-25(33)5-10-28(24)34)32(42)36-26-6-8-27(9-7-26)48(45,46)38-14-12-22(13-15-38)18-35-19-31(41)23-4-11-30(40)29(17-23)37-47(3,43)44/h4-11,16-17,21-22,31,35,37,40-41H,12-15,18-20H2,1-3H3,(H,36,42)/t31-/m0/s1
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n/an/an/an/a 12n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119193
PNG
(1-[4-(4-{[2-Hydroxy-2-(4-hydroxy-3-methanesulfonyl...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C25H31N5O8S2/c1-39(35,36)28-22-12-18(2-7-23(22)31)24(32)15-26-13-17-8-10-29(11-9-17)40(37,38)21-5-3-20(4-6-21)30-16-19(14-27-30)25(33)34/h2-7,12,14,16-17,24,26,28,31-32H,8-11,13,15H2,1H3,(H,33,34)/t24-/m0/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119197
PNG
(1-[4-(4-{[2-Hydroxy-2-(4-hydroxy-3-methanesulfonyl...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1ccc2c(cccc12)C(O)=O
Show InChI InChI=1S/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/t29-/m0/s1
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n/an/an/an/a 9n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119197
PNG
(1-[4-(4-{[2-Hydroxy-2-(4-hydroxy-3-methanesulfonyl...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1ccc2c(cccc12)C(O)=O
Show InChI InChI=1S/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/t29-/m0/s1
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n/an/an/an/a 50n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119193
PNG
(1-[4-(4-{[2-Hydroxy-2-(4-hydroxy-3-methanesulfonyl...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C25H31N5O8S2/c1-39(35,36)28-22-12-18(2-7-23(22)31)24(32)15-26-13-17-8-10-29(11-9-17)40(37,38)21-5-3-20(4-6-21)30-16-19(14-27-30)25(33)34/h2-7,12,14,16-17,24,26,28,31-32H,8-11,13,15H2,1H3,(H,33,34)/t24-/m0/s1
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n/an/an/an/a 43n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119198
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)c1ccc(cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H34N4O9S/c1-40(38,39)29-20-12-18(4-7-22(20)31)23(32)15-27-14-16-8-10-30(11-9-16)19-5-2-17(3-6-19)25(35)28-21(26(36)37)13-24(33)34/h2-7,12,16,21,23,27,29,31-32H,8-11,13-15H2,1H3,(H,28,35)(H,33,34)(H,36,37)/t21-,23-/m0/s1
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n/an/an/an/a 580n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119198
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)c1ccc(cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H34N4O9S/c1-40(38,39)29-20-12-18(4-7-22(20)31)23(32)15-27-14-16-8-10-30(11-9-16)19-5-2-17(3-6-19)25(35)28-21(26(36)37)13-24(33)34/h2-7,12,16,21,23,27,29,31-32H,8-11,13-15H2,1H3,(H,28,35)(H,33,34)(H,36,37)/t21-,23-/m0/s1
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n/an/an/an/a 6n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119199
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C31H38N4O7S/c1-43(41,42)34-26-18-24(9-12-28(26)36)29(37)20-32-19-22-13-15-35(16-14-22)25-10-7-23(8-11-25)30(38)33-27(31(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,34,36-37H,13-17,19-20H2,1H3,(H,33,38)(H,39,40)/t27-,29-/m0/s1
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n/an/an/an/a 520n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119200
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1)C(O)=O
Show InChI InChI=1S/C28H40N4O7S/c1-18(2)14-24(28(36)37)30-27(35)20-4-7-22(8-5-20)32-12-10-19(11-13-32)16-29-17-26(34)21-6-9-25(33)23(15-21)31-40(3,38)39/h4-9,15,18-19,24,26,29,31,33-34H,10-14,16-17H2,1-3H3,(H,30,35)(H,36,37)/t24-,26-/m0/s1
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n/an/an/an/a 10n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119196
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/t27-,29-/m0/s1
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n/an/an/an/a 31n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119194
PNG
(CHEMBL100589 | N-(5-{2-[(1-{4-[3-(2,5-Difluoro-ben...)
Show SMILES CC(C)N(Cc1cc(F)ccc1F)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C32H41F2N5O7S2/c1-21(2)39(20-24-16-25(33)5-10-28(24)34)32(42)36-26-6-8-27(9-7-26)48(45,46)38-14-12-22(13-15-38)18-35-19-31(41)23-4-11-30(40)29(17-23)37-47(3,43)44/h4-11,16-17,21-22,31,35,37,40-41H,12-15,18-20H2,1-3H3,(H,36,42)/t31-/m0/s1
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n/an/an/an/a 6.30E+3n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119200
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1)C(O)=O
Show InChI InChI=1S/C28H40N4O7S/c1-18(2)14-24(28(36)37)30-27(35)20-4-7-22(8-5-20)32-12-10-19(11-13-32)16-29-17-26(34)21-6-9-25(33)23(15-21)31-40(3,38)39/h4-9,15,18-19,24,26,29,31,33-34H,10-14,16-17H2,1-3H3,(H,30,35)(H,36,37)/t24-,26-/m0/s1
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n/an/an/an/a 1.86E+3n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119199
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C31H38N4O7S/c1-43(41,42)34-26-18-24(9-12-28(26)36)29(37)20-32-19-22-13-15-35(16-14-22)25-10-7-23(8-11-25)30(38)33-27(31(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,34,36-37H,13-17,19-20H2,1H3,(H,33,38)(H,39,40)/t27-,29-/m0/s1
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n/an/an/an/a 31n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119201
PNG
(CHEMBL99219 | N-(5-{2-[(1-{4-[3-(2,5-Difluoro-benz...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cc(F)ccc2F)cc1
Show InChI InChI=1S/C29H35F2N5O7S2/c1-44(40,41)35-26-15-20(2-9-27(26)37)28(38)18-32-16-19-10-12-36(13-11-19)45(42,43)24-6-4-23(5-7-24)34-29(39)33-17-21-14-22(30)3-8-25(21)31/h2-9,14-15,19,28,32,35,37-38H,10-13,16-18H2,1H3,(H2,33,34,39)/t28-/m0/s1
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n/an/an/an/a 5n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119201
PNG
(CHEMBL99219 | N-(5-{2-[(1-{4-[3-(2,5-Difluoro-benz...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cc(F)ccc2F)cc1
Show InChI InChI=1S/C29H35F2N5O7S2/c1-44(40,41)35-26-15-20(2-9-27(26)37)28(38)18-32-16-19-10-12-36(13-11-19)45(42,43)24-6-4-23(5-7-24)34-29(39)33-17-21-14-22(30)3-8-25(21)31/h2-9,14-15,19,28,32,35,37-38H,10-13,16-18H2,1H3,(H2,33,34,39)/t28-/m0/s1
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n/an/an/an/a 3.16E+3n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119196
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/t27-,29-/m0/s1
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n/an/an/an/a 520n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119195
PNG
(CHEMBL317003 | {1-[4-(4-{[(R)-2-Hydroxy-2-(4-hydro...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1cc(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N4O8S2/c1-44(40,41)33-27-16-22(6-11-29(27)36)30(37)19-32-18-21-12-14-34(15-13-21)45(42,43)25-9-7-24(8-10-25)35-20-23(17-31(38)39)26-4-2-3-5-28(26)35/h2-11,16,20-21,30,32-33,36-37H,12-15,17-19H2,1H3,(H,38,39)/t30-/m0/s1
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n/an/an/an/a 11n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
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n/an/an/an/a 730n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
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n/an/an/an/a 6n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50119195
PNG
(CHEMBL317003 | {1-[4-(4-{[(R)-2-Hydroxy-2-(4-hydro...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1cc(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N4O8S2/c1-44(40,41)33-27-16-22(6-11-29(27)36)30(37)19-32-18-21-12-14-34(15-13-21)45(42,43)25-9-7-24(8-10-25)35-20-23(17-31(38)39)26-4-2-3-5-28(26)35/h2-11,16,20-21,30,32-33,36-37H,12-15,17-19H2,1H3,(H,38,39)/t30-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50119197
PNG
(1-[4-(4-{[2-Hydroxy-2-(4-hydroxy-3-methanesulfonyl...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1ccc2c(cccc12)C(O)=O
Show InChI InChI=1S/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/t29-/m0/s1
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n/an/an/an/a 60n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50119196
PNG
(4-Aminomethylpiperidine substituted analogue | CHE...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/t27-,29-/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119195
PNG
(CHEMBL317003 | {1-[4-(4-{[(R)-2-Hydroxy-2-(4-hydro...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-n1cc(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H36N4O8S2/c1-44(40,41)33-27-16-22(6-11-29(27)36)30(37)19-32-18-21-12-14-34(15-13-21)45(42,43)25-9-7-24(8-10-25)35-20-23(17-31(38)39)26-4-2-3-5-28(26)35/h2-11,16,20-21,30,32-33,36-37H,12-15,17-19H2,1H3,(H,38,39)/t30-/m0/s1
PDB

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n/an/an/an/a 30n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119194
PNG
(CHEMBL100589 | N-(5-{2-[(1-{4-[3-(2,5-Difluoro-ben...)
Show SMILES CC(C)N(Cc1cc(F)ccc1F)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C32H41F2N5O7S2/c1-21(2)39(20-24-16-25(33)5-10-28(24)34)32(42)36-26-6-8-27(9-7-26)48(45,46)38-14-12-22(13-15-38)18-35-19-31(41)23-4-11-30(40)29(17-23)37-47(3,43)44/h4-11,16-17,21-22,31,35,37,40-41H,12-15,18-20H2,1-3H3,(H,36,42)/t31-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/an/a 27n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair