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PubMed code 10999482

Compile data set for download or QSAR
Found 52 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))		BDBM50092020
PNG
(4-[4-(3-Fluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3cccc(F)c3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H29FN6O3S/c31-25-5-1-3-23(17-25)18-27-20-34-37(35-27)28-10-12-29(13-11-28)41(39,40)36-26-8-6-22(7-9-26)14-16-33-21-30(38)24-4-2-15-32-19-24/h1-13,15,17,19-20,30,33,36,38H,14,16,18,21H2/t30-/m0/s1
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n/an/a 380n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092027
PNG
(CHEMBL63825 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(COc3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O5S/c32-31(33,34)45-28-11-9-27(10-12-28)44-21-25-19-37-40(38-25)26-7-13-29(14-8-26)46(42,43)39-24-5-3-22(4-6-24)15-17-36-20-30(41)23-2-1-16-35-18-23/h1-14,16,18-19,30,36,39,41H,15,17,20-21H2/t30-/m0/s1
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n/an/a 620n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092026
PNG
(4-[4-(3,4-Difluoro-phenoxymethyl)-[1,2,3]triazol-2...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(COc3ccc(F)c(F)c3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H28F2N6O4S/c31-28-12-9-26(16-29(28)32)42-20-24-18-35-38(36-24)25-7-10-27(11-8-25)43(40,41)37-23-5-3-21(4-6-23)13-15-34-19-30(39)22-2-1-14-33-17-22/h1-12,14,16-18,30,34,37,39H,13,15,19-20H2/t30-/m0/s1
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n/an/a 690n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092025
PNG
(CHEMBL277613 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(COc3ccc(cc3)C(F)(F)F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O4S/c32-31(33,34)24-5-11-28(12-6-24)44-21-26-19-37-40(38-26)27-9-13-29(14-10-27)45(42,43)39-25-7-3-22(4-8-25)15-17-36-20-30(41)23-2-1-16-35-18-23/h1-14,16,18-19,30,36,39,41H,15,17,20-21H2/t30-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092029
PNG
(4-[4-(4-Fluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(F)cc3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H29FN6O3S/c31-25-7-3-23(4-8-25)18-27-20-34-37(35-27)28-11-13-29(14-12-28)41(39,40)36-26-9-5-22(6-10-26)15-17-33-21-30(38)24-2-1-16-32-19-24/h1-14,16,19-20,30,33,36,38H,15,17-18,21H2/t30-/m0/s1
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n/an/a 780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092036
PNG
(CHEMBL304991 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O4S/c32-31(33,34)44-28-11-5-23(6-12-28)18-26-20-37-40(38-26)27-9-13-29(14-10-27)45(42,43)39-25-7-3-22(4-8-25)15-17-36-21-30(41)24-2-1-16-35-19-24/h1-14,16,19-20,30,36,39,41H,15,17-18,21H2/t30-/m0/s1
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n/an/a 860n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092025
PNG
(CHEMBL277613 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(COc3ccc(cc3)C(F)(F)F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O4S/c32-31(33,34)24-5-11-28(12-6-24)44-21-26-19-37-40(38-26)27-9-13-29(14-10-27)45(42,43)39-25-7-3-22(4-8-25)15-17-36-20-30(41)23-2-1-16-35-18-23/h1-14,16,18-19,30,36,39,41H,15,17,20-21H2/t30-/m0/s1
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n/an/a 920n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092026
PNG
(4-[4-(3,4-Difluoro-phenoxymethyl)-[1,2,3]triazol-2...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(COc3ccc(F)c(F)c3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H28F2N6O4S/c31-28-12-9-26(16-29(28)32)42-20-24-18-35-38(36-24)25-7-10-27(11-8-25)43(40,41)37-23-5-3-21(4-6-23)13-15-34-19-30(39)22-2-1-14-33-17-22/h1-12,14,16-18,30,34,37,39H,13,15,19-20H2/t30-/m0/s1
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n/an/a 930n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092032
PNG
(4-[4-(3,4-Difluoro-benzyl)-[1,2,3]triazol-2-yl]-N-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(F)c(F)c3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H28F2N6O3S/c31-28-12-5-22(17-29(28)32)16-25-19-35-38(36-25)26-8-10-27(11-9-26)42(40,41)37-24-6-3-21(4-7-24)13-15-34-20-30(39)23-2-1-14-33-18-23/h1-12,14,17-19,30,34,37,39H,13,15-16,20H2/t30-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092033
PNG
(4-[4-(3,4-Difluoro-phenyl)-[1,2,3]triazol-2-yl]-N-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C29H26F2N6O3S/c30-26-12-5-21(16-27(26)31)28-18-34-37(35-28)24-8-10-25(11-9-24)41(39,40)36-23-6-3-20(4-7-23)13-15-33-19-29(38)22-2-1-14-32-17-22/h1-12,14,16-18,29,33,36,38H,13,15,19H2/t29-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092022
PNG
(CHEMBL302893 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(OC(F)(F)F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H27F3N6O4S/c31-30(32,33)43-26-11-5-22(6-12-26)28-19-36-39(37-28)25-9-13-27(14-10-25)44(41,42)38-24-7-3-21(4-8-24)15-17-35-20-29(40)23-2-1-16-34-18-23/h1-14,16,18-19,29,35,38,40H,15,17,20H2/t29-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092022
PNG
(CHEMBL302893 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(OC(F)(F)F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H27F3N6O4S/c31-30(32,33)43-26-11-5-22(6-12-26)28-19-36-39(37-28)25-9-13-27(14-10-25)44(41,42)38-24-7-3-21(4-8-24)15-17-35-20-29(40)23-2-1-16-34-18-23/h1-14,16,18-19,29,35,38,40H,15,17,20H2/t29-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092032
PNG
(4-[4-(3,4-Difluoro-benzyl)-[1,2,3]triazol-2-yl]-N-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(F)c(F)c3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H28F2N6O3S/c31-28-12-5-22(17-29(28)32)16-25-19-35-38(36-25)26-8-10-27(11-9-26)42(40,41)37-24-6-3-21(4-7-24)13-15-34-20-30(39)23-2-1-14-33-18-23/h1-12,14,17-19,30,34,37,39H,13,15-16,20H2/t30-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092029
PNG
(4-[4-(4-Fluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(F)cc3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H29FN6O3S/c31-25-7-3-23(4-8-25)18-27-20-34-37(35-27)28-11-13-29(14-12-28)41(39,40)36-26-9-5-22(6-10-26)15-17-33-21-30(38)24-2-1-16-32-19-24/h1-14,16,19-20,30,33,36,38H,15,17-18,21H2/t30-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092021
PNG
(4-[4-(3-Fluoro-4-methoxy-phenyl)-[1,2,3]triazol-2-...)
Show SMILES COc1ccc(cc1F)-c1cnn(n1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C30H29FN6O4S/c1-41-30-13-6-22(17-27(30)31)28-19-34-37(35-28)25-9-11-26(12-10-25)42(39,40)36-24-7-4-21(5-8-24)14-16-33-20-29(38)23-3-2-15-32-18-23/h2-13,15,17-19,29,33,36,38H,14,16,20H2,1H3/t29-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092033
PNG
(4-[4-(3,4-Difluoro-phenyl)-[1,2,3]triazol-2-yl]-N-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C29H26F2N6O3S/c30-26-12-5-21(16-27(26)31)28-18-34-37(35-28)24-8-10-25(11-9-24)41(39,40)36-23-6-3-20(4-7-23)13-15-33-19-29(38)22-2-1-14-32-17-22/h1-12,14,16-18,29,33,36,38H,13,15,19H2/t29-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092036
PNG
(CHEMBL304991 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O4S/c32-31(33,34)44-28-11-5-23(6-12-28)18-26-20-37-40(38-26)27-9-13-29(14-10-27)45(42,43)39-25-7-3-22(4-8-25)15-17-36-21-30(41)24-2-1-16-35-19-24/h1-14,16,19-20,30,36,39,41H,15,17-18,21H2/t30-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092020
PNG
(4-[4-(3-Fluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3cccc(F)c3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H29FN6O3S/c31-25-5-1-3-23(17-25)18-27-20-34-37(35-27)28-10-12-29(13-11-28)41(39,40)36-26-8-6-22(7-9-26)14-16-33-21-30(38)24-4-2-15-32-19-24/h1-13,15,17,19-20,30,33,36,38H,14,16,18,21H2/t30-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092028
PNG
(CHEMBL65461 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(cc3)C(F)(F)F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O3S/c32-31(33,34)25-7-3-23(4-8-25)18-27-20-37-40(38-27)28-11-13-29(14-12-28)44(42,43)39-26-9-5-22(6-10-26)15-17-36-21-30(41)24-2-1-16-35-19-24/h1-14,16,19-20,30,36,39,41H,15,17-18,21H2/t30-/m0/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092034
PNG
(4-[4-(2,6-Difluoro-benzyl)-[1,2,3]triazol-2-yl]-N-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3c(F)cccc3F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H28F2N6O3S/c31-28-4-1-5-29(32)27(28)17-24-19-35-38(36-24)25-10-12-26(13-11-25)42(40,41)37-23-8-6-21(7-9-23)14-16-34-20-30(39)22-3-2-15-33-18-22/h1-13,15,18-19,30,34,37,39H,14,16-17,20H2/t30-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092021
PNG
(4-[4-(3-Fluoro-4-methoxy-phenyl)-[1,2,3]triazol-2-...)
Show SMILES COc1ccc(cc1F)-c1cnn(n1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C30H29FN6O4S/c1-41-30-13-6-22(17-27(30)31)28-19-34-37(35-28)25-9-11-26(12-10-25)42(39,40)36-24-7-4-21(5-8-24)14-16-33-20-29(38)23-3-2-15-32-18-23/h2-13,15,17-19,29,33,36,38H,14,16,20H2,1H3/t29-/m0/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092027
PNG
(CHEMBL63825 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(COc3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O5S/c32-31(33,34)45-28-11-9-27(10-12-28)44-21-25-19-37-40(38-25)26-7-13-29(14-8-26)46(42,43)39-24-5-3-22(4-6-24)15-17-36-20-30(41)23-2-1-16-35-18-23/h1-14,16,18-19,30,36,39,41H,15,17,20-21H2/t30-/m0/s1
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n/an/a 6.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092023
PNG
(4-[4-(3-Fluoro-phenyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2cccc(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C29H27FN6O3S/c30-24-5-1-3-22(17-24)28-19-33-36(34-28)26-10-12-27(13-11-26)40(38,39)35-25-8-6-21(7-9-25)14-16-32-20-29(37)23-4-2-15-31-18-23/h1-13,15,17-19,29,32,35,37H,14,16,20H2/t29-/m0/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092023
PNG
(4-[4-(3-Fluoro-phenyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2cccc(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C29H27FN6O3S/c30-24-5-1-3-22(17-24)28-19-33-36(34-28)26-10-12-27(13-11-26)40(38,39)35-25-8-6-21(7-9-25)14-16-32-20-29(37)23-4-2-15-31-18-23/h1-13,15,17-19,29,32,35,37H,14,16,20H2/t29-/m0/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092019
PNG
(CHEMBL67404 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3c(F)cc(F)cc3F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H27F3N6O3S/c31-22-14-28(32)27(29(33)15-22)16-24-18-36-39(37-24)25-7-9-26(10-8-25)43(41,42)38-23-5-3-20(4-6-23)11-13-35-19-30(40)21-2-1-12-34-17-21/h1-10,12,14-15,17-18,30,35,38,40H,11,13,16,19H2/t30-/m0/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092031
PNG
(4-[4-(4-Fluoro-phenyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C29H27FN6O3S/c30-24-7-5-22(6-8-24)28-19-33-36(34-28)26-11-13-27(14-12-26)40(38,39)35-25-9-3-21(4-10-25)15-17-32-20-29(37)23-2-1-16-31-18-23/h1-14,16,18-19,29,32,35,37H,15,17,20H2/t29-/m0/s1
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n/an/a 9.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092019
PNG
(CHEMBL67404 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3c(F)cc(F)cc3F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H27F3N6O3S/c31-22-14-28(32)27(29(33)15-22)16-24-18-36-39(37-24)25-7-9-26(10-8-25)43(41,42)38-23-5-3-20(4-6-23)11-13-35-19-30(40)21-2-1-12-34-17-21/h1-10,12,14-15,17-18,30,35,38,40H,11,13,16,19H2/t30-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092028
PNG
(CHEMBL65461 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(cc3)C(F)(F)F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O3S/c32-31(33,34)25-7-3-23(4-8-25)18-27-20-37-40(38-27)28-11-13-29(14-12-28)44(42,43)39-26-9-5-22(6-10-26)15-17-36-21-30(41)24-2-1-16-35-19-24/h1-14,16,19-20,30,36,39,41H,15,17-18,21H2/t30-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092024
PNG
(CHEMBL63760 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C30H27F3N6O3S/c31-30(32,33)24-7-5-22(6-8-24)28-19-36-39(37-28)26-11-13-27(14-12-26)43(41,42)38-25-9-3-21(4-10-25)15-17-35-20-29(40)23-2-1-16-34-18-23/h1-14,16,18-19,29,35,38,40H,15,17,20H2/t29-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092024
PNG
(CHEMBL63760 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C30H27F3N6O3S/c31-30(32,33)24-7-5-22(6-8-24)28-19-36-39(37-28)26-11-13-27(14-12-26)43(41,42)38-25-9-3-21(4-10-25)15-17-35-20-29(40)23-2-1-16-34-18-23/h1-14,16,18-19,29,35,38,40H,15,17,20H2/t29-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092034
PNG
(4-[4-(2,6-Difluoro-benzyl)-[1,2,3]triazol-2-yl]-N-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3c(F)cccc3F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H28F2N6O3S/c31-28-4-1-5-29(32)27(28)17-24-19-35-38(36-24)25-10-12-26(13-11-25)42(40,41)37-23-8-6-21(7-9-23)14-16-34-20-30(39)22-3-2-15-33-18-22/h1-13,15,18-19,30,34,37,39H,14,16-17,20H2/t30-/m0/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092031
PNG
(4-[4-(4-Fluoro-phenyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C29H27FN6O3S/c30-24-7-5-22(6-8-24)28-19-33-36(34-28)26-11-13-27(14-12-26)40(38,39)35-25-9-3-21(4-10-25)15-17-32-20-29(37)23-2-1-16-31-18-23/h1-14,16,18-19,29,32,35,37H,15,17,20H2/t29-/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092020
PNG
(4-[4-(3-Fluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3cccc(F)c3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H29FN6O3S/c31-25-5-1-3-23(17-25)18-27-20-34-37(35-27)28-10-12-29(13-11-28)41(39,40)36-26-8-6-22(7-9-26)14-16-33-21-30(38)24-4-2-15-32-19-24/h1-13,15,17,19-20,30,33,36,38H,14,16,18,21H2/t30-/m0/s1
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n/an/an/an/a 6.40n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092033
PNG
(4-[4-(3,4-Difluoro-phenyl)-[1,2,3]triazol-2-yl]-N-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C29H26F2N6O3S/c30-26-12-5-21(16-27(26)31)28-18-34-37(35-28)24-8-10-25(11-9-24)41(39,40)36-23-6-3-20(4-7-23)13-15-33-19-29(38)22-2-1-14-32-17-22/h1-12,14,16-18,29,33,36,38H,13,15,19H2/t29-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092022
PNG
(CHEMBL302893 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(OC(F)(F)F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H27F3N6O4S/c31-30(32,33)43-26-11-5-22(6-12-26)28-19-36-39(37-28)25-9-13-27(14-10-25)44(41,42)38-24-7-3-21(4-8-24)15-17-35-20-29(40)23-2-1-16-34-18-23/h1-14,16,18-19,29,35,38,40H,15,17,20H2/t29-/m0/s1
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n/an/an/an/a 18n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092021
PNG
(4-[4-(3-Fluoro-4-methoxy-phenyl)-[1,2,3]triazol-2-...)
Show SMILES COc1ccc(cc1F)-c1cnn(n1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C30H29FN6O4S/c1-41-30-13-6-22(17-27(30)31)28-19-34-37(35-28)25-9-11-26(12-10-25)42(39,40)36-24-7-4-21(5-8-24)14-16-33-20-29(38)23-3-2-15-32-18-23/h2-13,15,17-19,29,33,36,38H,14,16,20H2,1H3/t29-/m0/s1
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n/an/an/an/a 22n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092025
PNG
(CHEMBL277613 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(COc3ccc(cc3)C(F)(F)F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O4S/c32-31(33,34)24-5-11-28(12-6-24)44-21-26-19-37-40(38-26)27-9-13-29(14-10-27)45(42,43)39-25-7-3-22(4-8-25)15-17-36-20-30(41)23-2-1-16-35-18-23/h1-14,16,18-19,30,36,39,41H,15,17,20-21H2/t30-/m0/s1
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n/an/an/an/a 11n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092031
PNG
(4-[4-(4-Fluoro-phenyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C29H27FN6O3S/c30-24-7-5-22(6-8-24)28-19-33-36(34-28)26-11-13-27(14-12-26)40(38,39)35-25-9-3-21(4-10-25)15-17-32-20-29(37)23-2-1-16-31-18-23/h1-14,16,18-19,29,32,35,37H,15,17,20H2/t29-/m0/s1
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n/an/an/an/a 24n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092034
PNG
(4-[4-(2,6-Difluoro-benzyl)-[1,2,3]triazol-2-yl]-N-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3c(F)cccc3F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H28F2N6O3S/c31-28-4-1-5-29(32)27(28)17-24-19-35-38(36-24)25-10-12-26(13-11-25)42(40,41)37-23-8-6-21(7-9-23)14-16-34-20-30(39)22-3-2-15-33-18-22/h1-13,15,18-19,30,34,37,39H,14,16-17,20H2/t30-/m0/s1
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n/an/an/an/a 24n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092030
PNG
(4-{4-[(4-Fluoro-phenyl)-hydroxy-methyl]-[1,2,3]tri...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)C(O)c2ccc(F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H29FN6O4S/c31-24-7-5-22(6-8-24)30(39)28-19-34-37(35-28)26-11-13-27(14-12-26)42(40,41)36-25-9-3-21(4-10-25)15-17-33-20-29(38)23-2-1-16-32-18-23/h1-14,16,18-19,29-30,33,36,38-39H,15,17,20H2/t29-,30?/m0/s1
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n/an/an/an/a 3.30n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092028
PNG
(CHEMBL65461 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(cc3)C(F)(F)F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O3S/c32-31(33,34)25-7-3-23(4-8-25)18-27-20-37-40(38-27)28-11-13-29(14-12-28)44(42,43)39-26-9-5-22(6-10-26)15-17-36-21-30(41)24-2-1-16-35-19-24/h1-14,16,19-20,30,36,39,41H,15,17-18,21H2/t30-/m0/s1
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n/an/an/an/a 3.10n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092027
PNG
(CHEMBL63825 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(COc3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O5S/c32-31(33,34)45-28-11-9-27(10-12-28)44-21-25-19-37-40(38-25)26-7-13-29(14-8-26)46(42,43)39-24-5-3-22(4-6-24)15-17-36-20-30(41)23-2-1-16-35-18-23/h1-14,16,18-19,30,36,39,41H,15,17,20-21H2/t30-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092024
PNG
(CHEMBL63760 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C30H27F3N6O3S/c31-30(32,33)24-7-5-22(6-8-24)28-19-36-39(37-28)26-11-13-27(14-12-26)43(41,42)38-25-9-3-21(4-10-25)15-17-35-20-29(40)23-2-1-16-34-18-23/h1-14,16,18-19,29,35,38,40H,15,17,20H2/t29-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092035
PNG
(4-[4-(4-Fluoro-benzoyl)-[1,2,3]triazol-2-yl]-N-{4-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)C(=O)c2ccc(F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H27FN6O4S/c31-24-7-5-22(6-8-24)30(39)28-19-34-37(35-28)26-11-13-27(14-12-26)42(40,41)36-25-9-3-21(4-10-25)15-17-33-20-29(38)23-2-1-16-32-18-23/h1-14,16,18-19,29,33,36,38H,15,17,20H2/t29-/m0/s1
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n/an/an/an/a 6.40n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092023
PNG
(4-[4-(3-Fluoro-phenyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(n2)-c2cccc(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C29H27FN6O3S/c30-24-5-1-3-22(17-24)28-19-33-36(34-28)26-10-12-27(13-11-26)40(38,39)35-25-8-6-21(7-9-25)14-16-32-20-29(37)23-4-2-15-31-18-23/h1-13,15,17-19,29,32,35,37H,14,16,20H2/t29-/m0/s1
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n/an/an/an/a 52n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072375
PNG
(4-(3-Hexyl-ureido)-N-{4-[2-((R)-2-hydroxy-2-pyridi...)
Show SMILES CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C28H37N5O4S/c1-2-3-4-5-18-31-28(35)32-24-12-14-26(15-13-24)38(36,37)33-25-10-8-22(9-11-25)16-19-30-21-27(34)23-7-6-17-29-20-23/h6-15,17,20,27,30,33-34H,2-5,16,18-19,21H2,1H3,(H2,31,32,35)/t27-/m0/s1
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n/an/an/an/a 6.30n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092029
PNG
(4-[4-(4-Fluoro-benzyl)-[1,2,3]triazol-2-yl]-N-{4-[...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(F)cc3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H29FN6O3S/c31-25-7-3-23(4-8-25)18-27-20-34-37(35-27)28-11-13-29(14-12-28)41(39,40)36-26-9-5-22(6-10-26)15-17-33-21-30(38)24-2-1-16-32-19-24/h1-14,16,19-20,30,33,36,38H,15,17-18,21H2/t30-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092026
PNG
(4-[4-(3,4-Difluoro-phenoxymethyl)-[1,2,3]triazol-2...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(COc3ccc(F)c(F)c3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H28F2N6O4S/c31-28-12-9-26(16-29(28)32)42-20-24-18-35-38(36-24)25-7-10-27(11-8-25)43(40,41)37-23-5-3-21(4-6-23)13-15-34-19-30(39)22-2-1-14-33-17-22/h1-12,14,16-18,30,34,37,39H,13,15,19-20H2/t30-/m0/s1
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n/an/an/an/a 10n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092032
PNG
(4-[4-(3,4-Difluoro-benzyl)-[1,2,3]triazol-2-yl]-N-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(F)c(F)c3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H28F2N6O3S/c31-28-12-5-22(17-29(28)32)16-25-19-35-38(36-25)26-8-10-27(11-9-26)42(40,41)37-24-6-3-21(4-7-24)13-15-34-20-30(39)23-2-1-14-33-18-23/h1-12,14,17-19,30,34,37,39H,13,15-16,20H2/t30-/m0/s1
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n/an/an/an/a 7.20n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092019
PNG
(CHEMBL67404 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3c(F)cc(F)cc3F)n2)cc1)c1cccnc1
Show InChI InChI=1S/C30H27F3N6O3S/c31-22-14-28(32)27(29(33)15-22)16-24-18-36-39(37-24)25-7-9-26(10-8-25)43(41,42)38-23-5-3-20(4-6-23)11-13-35-19-30(40)21-2-1-12-34-17-21/h1-10,12,14-15,17-18,30,35,38,40H,11,13,16,19H2/t30-/m0/s1
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PubMed
n/an/an/an/a 48n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092036
PNG
(CHEMBL304991 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2ncc(Cc3ccc(OC(F)(F)F)cc3)n2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29F3N6O4S/c32-31(33,34)44-28-11-5-23(6-12-28)18-26-20-37-40(38-26)27-9-13-29(14-10-27)45(42,43)39-25-7-3-22(4-8-25)15-17-36-21-30(41)24-2-1-16-35-19-24/h1-14,16,19-20,30,36,39,41H,15,17-18,21H2/t30-/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
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UniChem

Similars
PubMed
n/an/an/an/a 4.10n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%