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Compile Data Set for Download or QSAR

Found 102 hits with Last Name = 'tolman' and Initial = 'js'   
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-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50091786
PNG
(4-[4-(3,4-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C30H26F2N4O3S2/c31-26-12-7-22(16-27(26)32)28-19-40-30(35-28)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-29(37)23-2-1-14-33-17-23/h1-12,14,16-17,19,29,34,36-37H,13,15,18H2/t29-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092646
PNG
(CHEMBL331744 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(OC(F)(F)F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O4S2/c32-31(33,34)42-26-11-5-22(6-12-26)28-20-43-30(37-28)23-7-13-27(14-8-23)44(40,41)38-25-9-3-21(4-10-25)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091766
PNG
(4-(4-Hexyl-thiazol-2-yl)-N-{4-[2-((R)-2-hydroxy-2-...)
Show SMILES CCCCCCc1csc(n1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C30H36N4O3S2/c1-2-3-4-5-8-27-22-38-30(33-27)24-11-15-28(16-12-24)39(36,37)34-26-13-9-23(10-14-26)17-19-32-21-29(35)25-7-6-18-31-20-25/h6-7,9-16,18,20,22,29,32,34-35H,2-5,8,17,19,21H2,1H3/t29-/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 against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092649
PNG
(4-[4-(2,3-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2cccc(F)c2F)cc1)c1cccnc1
Show InChI InChI=1S/C30H26F2N4O3S2/c31-26-5-1-4-25(29(26)32)27-19-40-30(35-27)21-8-12-24(13-9-21)41(38,39)36-23-10-6-20(7-11-23)14-16-34-18-28(37)22-3-2-15-33-17-22/h1-13,15,17,19,28,34,36-37H,14,16,18H2/t28-/m0/s1
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n/an/a 760n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091769
PNG
(CHEMBL291593 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CCCCCCCCc1csc(Cc2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
Show InChI InChI=1S/C33H42N4O3S2/c1-2-3-4-5-6-7-10-30-25-41-33(36-30)22-27-13-17-31(18-14-27)42(39,40)37-29-15-11-26(12-16-29)19-21-35-24-32(38)28-9-8-20-34-23-28/h8-9,11-18,20,23,25,32,35,37-38H,2-7,10,19,21-22,24H2,1H3/t32-/m0/s1
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n/an/a 850n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091772
PNG
(CHEMBL59270 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(CCc3ccccc3)cs2)cc1)c1cccnc1
Show InChI InChI=1S/C32H32N4O3S2/c37-31(27-7-4-19-33-21-27)22-34-20-18-25-8-13-28(14-9-25)36-41(38,39)30-16-11-26(12-17-30)32-35-29(23-40-32)15-10-24-5-2-1-3-6-24/h1-9,11-14,16-17,19,21,23,31,34,36-37H,10,15,18,20,22H2/t31-/m0/s1
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n/an/a 910n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091777
PNG
(CHEMBL291594 | N-{4-[2-(4-{4-[2-((R)-2-Hydroxy-2-p...)
Show SMILES CC(=O)Nc1ccc(cc1)-c1csc(n1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C32H31N5O4S2/c1-22(38)35-27-12-6-24(7-13-27)30-21-42-32(36-30)25-8-14-29(15-9-25)43(40,41)37-28-10-4-23(5-11-28)16-18-34-20-31(39)26-3-2-17-33-19-26/h2-15,17,19,21,31,34,37,39H,16,18,20H2,1H3,(H,35,38)/t31-/m0/s1
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n/an/a 960n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092648
PNG
(CHEMBL338794 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2cccc(c2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-5-1-3-23(17-25)28-20-42-30(37-28)22-8-12-27(13-9-22)43(40,41)38-26-10-6-21(7-11-26)14-16-36-19-29(39)24-4-2-15-35-18-24/h1-13,15,17-18,20,29,36,38-39H,14,16,19H2/t29-/m0/s1
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n/an/a 980n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091769
PNG
(CHEMBL291593 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CCCCCCCCc1csc(Cc2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
Show InChI InChI=1S/C33H42N4O3S2/c1-2-3-4-5-6-7-10-30-25-41-33(36-30)22-27-13-17-31(18-14-27)42(39,40)37-29-15-11-26(12-16-29)19-21-35-24-32(38)28-9-8-20-34-23-28/h8-9,11-18,20,23,25,32,35,37-38H,2-7,10,19,21-22,24H2,1H3/t32-/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 against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091779
PNG
(4-[4-(4-Hydroxy-phenyl)-thiazol-2-yl]-N-{4-[2-((R)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(O)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H28N4O4S2/c35-26-11-5-22(6-12-26)28-20-39-30(33-28)23-7-13-27(14-8-23)40(37,38)34-25-9-3-21(4-10-25)15-17-32-19-29(36)24-2-1-16-31-18-24/h1-14,16,18,20,29,32,34-36H,15,17,19H2/t29-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092646
PNG
(CHEMBL331744 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(OC(F)(F)F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O4S2/c32-31(33,34)42-26-11-5-22(6-12-26)28-20-43-30(37-28)23-7-13-27(14-8-23)44(40,41)38-25-9-3-21(4-10-25)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091785
PNG
(4-[4-(4-Fluoro-phenyl)-thiazol-2-yl]-N-{4-[2-((R)-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H27FN4O3S2/c31-25-9-5-22(6-10-25)28-20-39-30(34-28)23-7-13-27(14-8-23)40(37,38)35-26-11-3-21(4-12-26)15-17-33-19-29(36)24-2-1-16-32-18-24/h1-14,16,18,20,29,33,35-36H,15,17,19H2/t29-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091770
PNG
(4-[4-(4-tert-Butyl-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1csc(n1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C34H36N4O3S2/c1-34(2,3)28-12-8-25(9-13-28)31-23-42-33(37-31)26-10-16-30(17-11-26)43(40,41)38-29-14-6-24(7-15-29)18-20-36-22-32(39)27-5-4-19-35-21-27/h4-17,19,21,23,32,36,38-39H,18,20,22H2,1-3H3/t32-/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 (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091786
PNG
(4-[4-(3,4-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C30H26F2N4O3S2/c31-26-12-7-22(16-27(26)32)28-19-40-30(35-28)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-29(37)23-2-1-14-33-17-23/h1-12,14,16-17,19,29,34,36-37H,13,15,18H2/t29-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091786
PNG
(4-[4-(3,4-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C30H26F2N4O3S2/c31-26-12-7-22(16-27(26)32)28-19-40-30(35-28)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-29(37)23-2-1-14-33-17-23/h1-12,14,16-17,19,29,34,36-37H,13,15,18H2/t29-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091786
PNG
(4-[4-(3,4-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C30H26F2N4O3S2/c31-26-12-7-22(16-27(26)32)28-19-40-30(35-28)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-29(37)23-2-1-14-33-17-23/h1-12,14,16-17,19,29,34,36-37H,13,15,18H2/t29-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-1 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091786
PNG
(4-[4-(3,4-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C30H26F2N4O3S2/c31-26-12-7-22(16-27(26)32)28-19-40-30(35-28)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-29(37)23-2-1-14-33-17-23/h1-12,14,16-17,19,29,34,36-37H,13,15,18H2/t29-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092648
PNG
(CHEMBL338794 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2cccc(c2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-5-1-3-23(17-25)28-20-42-30(37-28)22-8-12-27(13-9-22)43(40,41)38-26-10-6-21(7-11-26)14-16-36-19-29(39)24-4-2-15-35-18-24/h1-13,15,17-18,20,29,36,38-39H,14,16,19H2/t29-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ovary (CHO) cells expressing the cloned human beta-1 receptor.

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092650
PNG
(CHEMBL333417 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccccc2C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)27-6-2-1-5-26(27)28-20-42-30(37-28)22-9-13-25(14-10-22)43(40,41)38-24-11-7-21(8-12-24)15-17-36-19-29(39)23-4-3-16-35-18-23/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092650
PNG
(CHEMBL333417 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccccc2C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)27-6-2-1-5-26(27)28-20-42-30(37-28)22-9-13-25(14-10-22)43(40,41)38-24-11-7-21(8-12-24)15-17-36-19-29(39)23-4-3-16-35-18-23/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ovary (CHO) cells expressing the cloned human beta-1 receptor.

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091785
PNG
(4-[4-(4-Fluoro-phenyl)-thiazol-2-yl]-N-{4-[2-((R)-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H27FN4O3S2/c31-25-9-5-22(6-10-25)28-20-39-30(34-28)23-7-13-27(14-8-23)40(37,38)35-26-11-3-21(4-12-26)15-17-33-19-29(36)24-2-1-16-32-18-24/h1-14,16,18,20,29,33,35-36H,15,17,19H2/t29-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091780
PNG
(CHEMBL61429 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Cc3nc(Cc4ccc5ccccc5c4)cs3)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C36H34N4O3S2/c41-35(31-6-3-18-37-23-31)24-38-19-17-26-8-13-32(14-9-26)40-45(42,43)34-15-10-27(11-16-34)22-36-39-33(25-44-36)21-28-7-12-29-4-1-2-5-30(29)20-28/h1-16,18,20,23,25,35,38,40-41H,17,19,21-22,24H2/t35-/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 against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091770
PNG
(4-[4-(4-tert-Butyl-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1csc(n1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C34H36N4O3S2/c1-34(2,3)28-12-8-25(9-13-28)31-23-42-33(37-31)26-10-16-30(17-11-26)43(40,41)38-29-14-6-24(7-15-29)18-20-36-22-32(39)27-5-4-19-35-21-27/h4-17,19,21,23,32,36,38-39H,18,20,22H2,1-3H3/t32-/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 against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092647
PNG
(CHEMBL338216 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2cc(F)c(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C30H25F3N4O3S2/c31-25-14-22(15-26(32)29(25)33)27-18-41-30(36-27)20-5-9-24(10-6-20)42(39,40)37-23-7-3-19(4-8-23)11-13-35-17-28(38)21-2-1-12-34-16-21/h1-10,12,14-16,18,28,35,37-38H,11,13,17H2/t28-/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
In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ovary (CHO) cells expressing the cloned human beta-1 receptor.

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091777
PNG
(CHEMBL291594 | N-{4-[2-(4-{4-[2-((R)-2-Hydroxy-2-p...)
Show SMILES CC(=O)Nc1ccc(cc1)-c1csc(n1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C32H31N5O4S2/c1-22(38)35-27-12-6-24(7-13-27)30-21-42-32(36-30)25-8-14-29(15-9-25)43(40,41)37-28-10-4-23(5-11-28)16-18-34-20-31(39)26-3-2-17-33-19-26/h2-15,17,19,21,31,34,37,39H,16,18,20H2,1H3,(H,35,38)/t31-/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-1 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091784
PNG
(CHEMBL418308 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(Cc3ccc4ccccc4c3)cs2)cc1)c1cccnc1
Show InChI InChI=1S/C35H32N4O3S2/c40-34(30-6-3-18-36-22-30)23-37-19-17-25-8-13-31(14-9-25)39-44(41,42)33-15-11-28(12-16-33)35-38-32(24-43-35)21-26-7-10-27-4-1-2-5-29(27)20-26/h1-16,18,20,22,24,34,37,39-40H,17,19,21,23H2/t34-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092644
PNG
(4-[4-(2,4-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)cc2F)cc1)c1cccnc1
Show InChI InChI=1S/C30H26F2N4O3S2/c31-23-7-12-26(27(32)16-23)28-19-40-30(35-28)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-29(37)22-2-1-14-33-17-22/h1-12,14,16-17,19,29,34,36-37H,13,15,18H2/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
In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ovary (CHO) cells expressing the cloned human beta-1 receptor.

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091773
PNG
(4-[4-(4-Fluoro-benzyl)-thiazol-2-yl]-N-{4-[2-((R)-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(Cc3ccc(F)cc3)cs2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29FN4O3S2/c32-26-9-3-23(4-10-26)18-28-21-40-31(35-28)24-7-13-29(14-8-24)41(38,39)36-27-11-5-22(6-12-27)15-17-34-20-30(37)25-2-1-16-33-19-25/h1-14,16,19,21,30,34,36-37H,15,17-18,20H2/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 against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091780
PNG
(CHEMBL61429 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Cc3nc(Cc4ccc5ccccc5c4)cs3)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C36H34N4O3S2/c41-35(31-6-3-18-37-23-31)24-38-19-17-26-8-13-32(14-9-26)40-45(42,43)34-15-10-27(11-16-34)22-36-39-33(25-44-36)21-28-7-12-29-4-1-2-5-30(29)20-28/h1-16,18,20,23,25,35,38,40-41H,17,19,21-22,24H2/t35-/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 (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092644
PNG
(4-[4-(2,4-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)cc2F)cc1)c1cccnc1
Show InChI InChI=1S/C30H26F2N4O3S2/c31-23-7-12-26(27(32)16-23)28-19-40-30(35-28)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-29(37)22-2-1-14-33-17-22/h1-12,14,16-17,19,29,34,36-37H,13,15,18H2/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 was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092649
PNG
(4-[4-(2,3-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2cccc(F)c2F)cc1)c1cccnc1
Show InChI InChI=1S/C30H26F2N4O3S2/c31-26-5-1-4-25(29(26)32)27-19-40-30(35-27)21-8-12-24(13-9-21)41(38,39)36-23-10-6-20(7-11-23)14-16-34-18-28(37)22-3-2-15-33-17-22/h1-13,15,17,19,28,34,36-37H,14,16,18H2/t28-/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
In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ovary (CHO) cells expressing the cloned human beta-1 receptor.

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091787
PNG
(CHEMBL60281 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES CCCCCCCCc1csc(n1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C32H40N4O3S2/c1-2-3-4-5-6-7-10-29-24-40-32(35-29)26-13-17-30(18-14-26)41(38,39)36-28-15-11-25(12-16-28)19-21-34-23-31(37)27-9-8-20-33-22-27/h8-9,11-18,20,22,24,31,34,36-37H,2-7,10,19,21,23H2,1H3/t31-/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 against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091781
PNG
(4-[4-(3-Cyclopentyl-propyl)-thiazol-2-yl]-N-{4-[2-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(CCCC3CCCC3)cs2)cc1)c1cccnc1
Show InChI InChI=1S/C32H38N4O3S2/c37-31(27-8-4-19-33-21-27)22-34-20-18-25-10-14-28(15-11-25)36-41(38,39)30-16-12-26(13-17-30)32-35-29(23-40-32)9-3-7-24-5-1-2-6-24/h4,8,10-17,19,21,23-24,31,34,36-37H,1-3,5-7,9,18,20,22H2/t31-/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 against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091773
PNG
(4-[4-(4-Fluoro-benzyl)-thiazol-2-yl]-N-{4-[2-((R)-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(Cc3ccc(F)cc3)cs2)cc1)c1cccnc1
Show InChI InChI=1S/C31H29FN4O3S2/c32-26-9-3-23(4-10-26)18-28-21-40-31(35-28)24-7-13-29(14-8-24)41(38,39)36-27-11-5-22(6-12-27)15-17-34-20-30(37)25-2-1-16-33-19-25/h1-14,16,19,21,30,34,36-37H,15,17-18,20H2/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 (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091783
PNG
(CHEMBL294492 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2cccnc2)cc1)c1cccnc1
Show InChI InChI=1S/C29H27N5O3S2/c35-28(24-4-2-15-31-18-24)19-32-16-13-21-5-9-25(10-6-21)34-39(36,37)26-11-7-22(8-12-26)29-33-27(20-38-29)23-3-1-14-30-17-23/h1-12,14-15,17-18,20,28,32,34-35H,13,16,19H2/t28-/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 against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091784
PNG
(CHEMBL418308 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(Cc3ccc4ccccc4c3)cs2)cc1)c1cccnc1
Show InChI InChI=1S/C35H32N4O3S2/c40-34(30-6-3-18-36-22-30)23-37-19-17-25-8-13-31(14-9-25)39-44(41,42)33-15-11-28(12-16-33)35-38-32(24-43-35)21-26-7-10-27-4-1-2-5-29(27)20-26/h1-16,18,20,22,24,34,37,39-40H,17,19,21,23H2/t34-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091787
PNG
(CHEMBL60281 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES CCCCCCCCc1csc(n1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C32H40N4O3S2/c1-2-3-4-5-6-7-10-29-24-40-32(35-29)26-13-17-30(18-14-26)41(38,39)36-28-15-11-25(12-16-28)19-21-34-23-31(37)27-9-8-20-33-22-27/h8-9,11-18,20,22,24,31,34,36-37H,2-7,10,19,21,23H2,1H3/t31-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091776
PNG
(CHEMBL433248 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccccn2)cc1)c1cccnc1
Show InChI InChI=1S/C29H27N5O3S2/c35-28(23-4-3-15-30-18-23)19-31-17-14-21-6-10-24(11-7-21)34-39(36,37)25-12-8-22(9-13-25)29-33-27(20-38-29)26-5-1-2-16-32-26/h1-13,15-16,18,20,28,31,34-35H,14,17,19H2/t28-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50092647
PNG
(CHEMBL338216 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2cc(F)c(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C30H25F3N4O3S2/c31-25-14-22(15-26(32)29(25)33)27-18-41-30(36-27)20-5-9-24(10-6-20)42(39,40)37-23-7-3-19(4-8-23)11-13-35-17-28(38)21-2-1-12-34-16-21/h1-10,12,14-16,18,28,35,37-38H,11,13,17H2/t28-/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 was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091779
PNG
(4-[4-(4-Hydroxy-phenyl)-thiazol-2-yl]-N-{4-[2-((R)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(O)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H28N4O4S2/c35-26-11-5-22(6-12-26)28-20-39-30(33-28)23-7-13-27(14-8-23)40(37,38)34-25-9-3-21(4-10-25)15-17-32-19-29(36)24-2-1-16-31-18-24/h1-14,16,18,20,29,32,34-36H,15,17,19H2/t29-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091768
PNG
(CHEMBL292598 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc3ncccc3c2)cc1)c1cccnc1
Show InChI InChI=1S/C33H29N5O3S2/c39-32(27-4-1-16-34-20-27)21-35-18-15-23-5-10-28(11-6-23)38-43(40,41)29-12-7-24(8-13-29)33-37-31(22-42-33)26-9-14-30-25(19-26)3-2-17-36-30/h1-14,16-17,19-20,22,32,35,38-39H,15,18,21H2/t32-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091782
PNG
(CHEMBL58407 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc3ccccc3c2)cc1)c1cccnc1
Show InChI InChI=1S/C34H30N4O3S2/c39-33(29-6-3-18-35-21-29)22-36-19-17-24-7-13-30(14-8-24)38-43(40,41)31-15-11-26(12-16-31)34-37-32(23-42-34)28-10-9-25-4-1-2-5-27(25)20-28/h1-16,18,20-21,23,33,36,38-39H,17,19,22H2/t33-/m0/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091776
PNG
(CHEMBL433248 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccccn2)cc1)c1cccnc1
Show InChI InChI=1S/C29H27N5O3S2/c35-28(23-4-3-15-30-18-23)19-31-17-14-21-6-10-24(11-7-21)34-39(36,37)25-12-8-22(9-13-25)29-33-27(20-38-29)26-5-1-2-16-32-26/h1-13,15-16,18,20,28,31,34-35H,14,17,19H2/t28-/m0/s1
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n/an/a 6.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091783
PNG
(CHEMBL294492 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2cccnc2)cc1)c1cccnc1
Show InChI InChI=1S/C29H27N5O3S2/c35-28(24-4-2-15-31-18-24)19-32-16-13-21-5-9-25(10-6-21)34-39(36,37)26-11-7-22(8-12-26)29-33-27(20-38-29)23-3-1-14-30-17-23/h1-12,14-15,17-18,20,28,32,34-35H,13,16,19H2/t28-/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50091781
PNG
(4-[4-(3-Cyclopentyl-propyl)-thiazol-2-yl]-N-{4-[2-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(CCCC3CCCC3)cs2)cc1)c1cccnc1
Show InChI InChI=1S/C32H38N4O3S2/c37-31(27-8-4-19-33-21-27)22-34-20-18-25-10-14-28(15-11-25)36-41(38,39)30-16-12-26(13-17-30)32-35-29(23-40-32)9-3-7-24-5-1-2-6-24/h4,8,10-17,19,21,23-24,31,34,36-37H,1-3,5-7,9,18,20,22H2/t31-/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity (measured using [125I]-iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50091768
PNG
(CHEMBL292598 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc3ncccc3c2)cc1)c1cccnc1
Show InChI InChI=1S/C33H29N5O3S2/c39-32(27-4-1-16-34-20-27)21-35-18-15-23-5-10-28(11-6-23)38-43(40,41)29-12-7-24(8-13-29)33-37-31(22-42-33)26-9-14-30-25(19-26)3-2-17-36-30/h1-14,16-17,19-20,22,32,35,38-39H,15,18,21H2/t32-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Beta-2 adrenergic receptor expressed in CHO cells using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 10: 1971-3 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KV0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50092646
PNG
(CHEMBL331744 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(OC(F)(F)F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O4S2/c32-31(33,34)42-26-11-5-22(6-12-26)28-20-43-30(37-28)23-7-13-27(14-8-23)44(40,41)38-25-9-3-21(4-10-25)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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UniChem

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PubMed
n/an/a 8.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-1 adrenergic receptor in the presence of [125I]-...

J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
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Ligand-Target Pair
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