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PubMed code 9873681

Compile data set for download or QSAR
Found 65 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-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072378
PNG
(CHEMBL104193 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCCc3ccccc3)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H33N5O4S/c36-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)35-40(38,39)28-14-12-26(13-15-28)34-30(37)33-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,35-36H,16-17,19-20,22H2,(H2,33,34,37)/t29-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072378
PNG
(CHEMBL104193 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCCc3ccccc3)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H33N5O4S/c36-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)35-40(38,39)28-14-12-26(13-15-28)34-30(37)33-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,35-36H,16-17,19-20,22H2,(H2,33,34,37)/t29-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072392
PNG
(CHEMBL323113 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C30H41N5O4S/c1-2-3-4-5-6-7-20-33-30(37)34-26-14-16-28(17-15-26)40(38,39)35-27-12-10-24(11-13-27)18-21-32-23-29(36)25-9-8-19-31-22-25/h8-17,19,22,29,32,35-36H,2-7,18,20-21,23H2,1H3,(H2,33,34,37)/t29-/m0/s1
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n/an/a 410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072373
PNG
((4-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)OCCc3ccccc3)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H32N4O5S/c35-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)34-40(37,38)28-14-12-26(13-15-28)33-30(36)39-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,34-35H,16-17,19-20,22H2,(H,33,36)/t29-/m0/s1
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n/an/a 820n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072392
PNG
(CHEMBL323113 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C30H41N5O4S/c1-2-3-4-5-6-7-20-33-30(37)34-26-14-16-28(17-15-26)40(38,39)35-27-12-10-24(11-13-27)18-21-32-23-29(36)25-9-8-19-31-22-25/h8-17,19,22,29,32,35-36H,2-7,18,20-21,23H2,1H3,(H2,33,34,37)/t29-/m0/s1
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n/an/a 970n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072383
PNG
(CHEMBL318802 | Naphthalene-2-sulfonic acid {4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccnc1
Show InChI InChI=1S/C25H25N3O3S/c29-25(22-6-3-14-26-17-22)18-27-15-13-19-7-10-23(11-8-19)28-32(30,31)24-12-9-20-4-1-2-5-21(20)16-24/h1-12,14,16-17,25,27-29H,13,15,18H2/t25-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072389
PNG
(CHEMBL107681 | Isoquinoline-3-sulfonic acid {4-[2-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2cnc3ccccc3c2)cc1)c1cccnc1
Show InChI InChI=1S/C24H24N4O3S/c29-24(20-5-3-12-25-15-20)17-26-13-11-18-7-9-21(10-8-18)28-32(30,31)22-14-19-4-1-2-6-23(19)27-16-22/h1-10,12,14-16,24,26,28-29H,11,13,17H2/t24-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072379
PNG
((4-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)...)
Show SMILES CCCCCCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C28H36N4O5S/c1-2-3-4-5-19-37-28(34)31-24-12-14-26(15-13-24)38(35,36)32-25-10-8-22(9-11-25)16-18-30-21-27(33)23-7-6-17-29-20-23/h6-15,17,20,27,30,32-33H,2-5,16,18-19,21H2,1H3,(H,31,34)/t27-/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
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072382
PNG
(CHEMBL106746 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C23H27N5O4S/c1-24-23(30)27-19-8-10-21(11-9-19)33(31,32)28-20-6-4-17(5-7-20)12-14-26-16-22(29)18-3-2-13-25-15-18/h2-11,13,15,22,26,28-29H,12,14,16H2,1H3,(H2,24,27,30)/t22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072388
PNG
(CHEMBL104061 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C25H31N5O4S/c1-2-14-28-25(32)29-21-9-11-23(12-10-21)35(33,34)30-22-7-5-19(6-8-22)13-16-27-18-24(31)20-4-3-15-26-17-20/h3-12,15,17,24,27,30-31H,2,13-14,16,18H2,1H3,(H2,28,29,32)/t24-/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
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072385
PNG
(CHEMBL320138 | N-(4-{4-[2-((R)-2-Hydroxy-2-pyridin...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCc3ccccc3)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C31H34N4O4S/c36-30(26-9-5-20-32-22-26)23-33-21-19-25-11-13-28(14-12-25)35-40(38,39)29-17-15-27(16-18-29)34-31(37)10-4-8-24-6-2-1-3-7-24/h1-3,5-7,9,11-18,20,22,30,33,35-36H,4,8,10,19,21,23H2,(H,34,37)/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50070156
PNG
((S)-4-(3-hexylureido)-N-(4-(2-(1-hydroxy-2-(4-hydr...)
Show SMILES CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C30H40N4O6S/c1-2-3-4-5-19-32-30(37)33-24-10-16-29(17-11-24)41(38,39)34-25-8-6-23(7-9-25)18-20-31-21-27(36)22-40-28-14-12-26(35)13-15-28/h6-17,27,31,34-36H,2-5,18-22H2,1H3,(H2,32,33,37)/t27-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 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/a 3.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072393
PNG
(4-Bromo-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethy...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H22BrN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2/t21-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/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
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072390
PNG
(CHEMBL104981 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C24H29N3O3S/c1-18(2)20-7-11-23(12-8-20)31(29,30)27-22-9-5-19(6-10-22)13-15-26-17-24(28)21-4-3-14-25-16-21/h3-12,14,16,18,24,26-28H,13,15,17H2,1-2H3/t24-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072384
PNG
(CHEMBL64697 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H22IN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2/t21-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072373
PNG
((4-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)OCCc3ccccc3)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H32N4O5S/c35-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)34-40(37,38)28-14-12-26(13-15-28)33-30(36)39-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,34-35H,16-17,19-20,22H2,(H,33,36)/t29-/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
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072376
PNG
(CHEMBL104127 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C16H21N3O3S/c1-23(21,22)19-15-6-4-13(5-7-15)8-10-18-12-16(20)14-3-2-9-17-11-14/h2-7,9,11,16,18-20H,8,10,12H2,1H3/t16-/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
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072388
PNG
(CHEMBL104061 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C25H31N5O4S/c1-2-14-28-25(32)29-21-9-11-23(12-10-21)35(33,34)30-22-7-5-19(6-8-22)13-16-27-18-24(31)20-4-3-15-26-17-20/h3-12,15,17,24,27,30-31H,2,13-14,16,18H2,1H3,(H2,28,29,32)/t24-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072380
PNG
(CHEMBL104180 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H23N3O3S/c25-21(18-5-4-13-22-15-18)16-23-14-12-17-8-10-19(11-9-17)24-28(26,27)20-6-2-1-3-7-20/h1-11,13,15,21,23-25H,12,14,16H2/t21-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072374
PNG
(CHEMBL318165 | Octanoic acid (4-{4-[2-((R)-2-hydro...)
Show SMILES CCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C29H38N4O4S/c1-2-3-4-5-6-9-29(35)32-25-14-16-27(17-15-25)38(36,37)33-26-12-10-23(11-13-26)18-20-31-22-28(34)24-8-7-19-30-21-24/h7-8,10-17,19,21,28,31,33-34H,2-6,9,18,20,22H2,1H3,(H,32,35)/t28-/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
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072382
PNG
(CHEMBL106746 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C23H27N5O4S/c1-24-23(30)27-19-8-10-21(11-9-19)33(31,32)28-20-6-4-17(5-7-20)12-14-26-16-22(29)18-3-2-13-25-15-18/h2-11,13,15,22,26,28-29H,12,14,16H2,1H3,(H2,24,27,30)/t22-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 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/a 8.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072381
PNG
(2-Phenyl-ethanesulfonic acid {4-[2-((R)-2-hydroxy-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)CCc2ccccc2)cc1)c1cccnc1
Show InChI InChI=1S/C23H27N3O3S/c27-23(21-7-4-14-24-17-21)18-25-15-12-20-8-10-22(11-9-20)26-30(28,29)16-13-19-5-2-1-3-6-19/h1-11,14,17,23,25-27H,12-13,15-16,18H2/t23-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072377
PNG
(CHEMBL106487 | Pentanoic acid (4-{4-[2-((R)-2-hydr...)
Show SMILES CCCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C26H32N4O4S/c1-2-3-6-26(32)29-22-11-13-24(14-12-22)35(33,34)30-23-9-7-20(8-10-23)15-17-28-19-25(31)21-5-4-16-27-18-21/h4-5,7-14,16,18,25,28,30-31H,2-3,6,15,17,19H2,1H3,(H,29,32)/t25-/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072374
PNG
(CHEMBL318165 | Octanoic acid (4-{4-[2-((R)-2-hydro...)
Show SMILES CCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C29H38N4O4S/c1-2-3-4-5-6-9-29(35)32-25-14-16-27(17-15-25)38(36,37)33-26-12-10-23(11-13-26)18-20-31-22-28(34)24-8-7-19-30-21-24/h7-8,10-17,19,21,28,31,33-34H,2-6,9,18,20,22H2,1H3,(H,32,35)/t28-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072385
PNG
(CHEMBL320138 | N-(4-{4-[2-((R)-2-Hydroxy-2-pyridin...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCc3ccccc3)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C31H34N4O4S/c36-30(26-9-5-20-32-22-26)23-33-21-19-25-11-13-28(14-12-25)35-40(38,39)29-17-15-27(16-18-29)34-31(37)10-4-8-24-6-2-1-3-7-24/h1-3,5-7,9,11-18,20,22,30,33,35-36H,4,8,10,19,21,23H2,(H,34,37)/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
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072391
PNG
((4-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)...)
Show SMILES CCCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C25H30N4O5S/c1-2-16-34-25(31)28-21-9-11-23(12-10-21)35(32,33)29-22-7-5-19(6-8-22)13-15-27-18-24(30)20-4-3-14-26-17-20/h3-12,14,17,24,27,29-30H,2,13,15-16,18H2,1H3,(H,28,31)/t24-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072376
PNG
(CHEMBL104127 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C16H21N3O3S/c1-23(21,22)19-15-6-4-13(5-7-15)8-10-18-12-16(20)14-3-2-9-17-11-14/h2-7,9,11,16,18-20H,8,10,12H2,1H3/t16-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072387
PNG
(4-Chloro-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-eth...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H22ClN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2/t21-/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
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072384
PNG
(CHEMBL64697 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H22IN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2/t21-/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
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072383
PNG
(CHEMBL318802 | Naphthalene-2-sulfonic acid {4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccnc1
Show InChI InChI=1S/C25H25N3O3S/c29-25(22-6-3-14-26-17-22)18-27-15-13-19-7-10-23(11-8-19)28-32(30,31)24-12-9-20-4-1-2-5-21(20)16-24/h1-12,14,16-17,25,27-29H,13,15,18H2/t25-/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
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072393
PNG
(4-Bromo-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethy...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H22BrN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2/t21-/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
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072380
PNG
(CHEMBL104180 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H23N3O3S/c25-21(18-5-4-13-22-15-18)16-23-14-12-17-8-10-19(11-9-17)24-28(26,27)20-6-2-1-3-7-20/h1-11,13,15,21,23-25H,12,14,16H2/t21-/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
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072390
PNG
(CHEMBL104981 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C24H29N3O3S/c1-18(2)20-7-11-23(12-8-20)31(29,30)27-22-9-5-19(6-10-22)13-15-26-17-24(28)21-4-3-14-25-16-21/h3-12,14,16,18,24,26-28H,13,15,17H2,1-2H3/t24-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072387
PNG
(4-Chloro-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-eth...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H22ClN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2/t21-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50072386
PNG
(CHEMBL104377 | Propane-2-sulfonic acid {4-[2-((R)-...)
Show SMILES CC(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C18H25N3O3S/c1-14(2)25(23,24)21-17-7-5-15(6-8-17)9-11-20-13-18(22)16-4-3-10-19-12-16/h3-8,10,12,14,18,20-22H,9,11,13H2,1-2H3/t18-/m0/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072377
PNG
(CHEMBL106487 | Pentanoic acid (4-{4-[2-((R)-2-hydr...)
Show SMILES CCCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C26H32N4O4S/c1-2-3-6-26(32)29-22-11-13-24(14-12-22)35(33,34)30-23-9-7-20(8-10-23)15-17-28-19-25(31)21-5-4-16-27-18-21/h4-5,7-14,16,18,25,28,30-31H,2-3,6,15,17,19H2,1H3,(H,29,32)/t25-/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072391
PNG
((4-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)...)
Show SMILES CCCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C25H30N4O5S/c1-2-16-34-25(31)28-21-9-11-23(12-10-21)35(32,33)29-22-7-5-19(6-8-22)13-15-27-18-24(30)20-4-3-14-26-17-20/h3-12,14,17,24,27,29-30H,2,13,15-16,18H2,1H3,(H,28,31)/t24-/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072381
PNG
(2-Phenyl-ethanesulfonic acid {4-[2-((R)-2-hydroxy-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)CCc2ccccc2)cc1)c1cccnc1
Show InChI InChI=1S/C23H27N3O3S/c27-23(21-7-4-14-24-17-21)18-25-15-12-20-8-10-22(11-9-20)26-30(28,29)16-13-19-5-2-1-3-6-19/h1-11,14,17,23,25-27H,12-13,15-16,18H2/t23-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072386
PNG
(CHEMBL104377 | Propane-2-sulfonic acid {4-[2-((R)-...)
Show SMILES CC(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C18H25N3O3S/c1-14(2)25(23,24)21-17-7-5-15(6-8-17)9-11-20-13-18(22)16-4-3-10-19-12-16/h3-8,10,12,14,18,20-22H,9,11,13H2,1-2H3/t18-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50072389
PNG
(CHEMBL107681 | Isoquinoline-3-sulfonic acid {4-[2-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2cnc3ccccc3c2)cc1)c1cccnc1
Show InChI InChI=1S/C24H24N4O3S/c29-24(20-5-3-12-25-15-20)17-26-13-11-18-7-9-21(10-8-18)28-32(30,31)22-14-19-4-1-2-6-23(19)27-16-22/h1-10,12,14-16,24,26,28-29H,11,13,17H2/t24-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072383
PNG
(CHEMBL318802 | Naphthalene-2-sulfonic acid {4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccnc1
Show InChI InChI=1S/C25H25N3O3S/c29-25(22-6-3-14-26-17-22)18-27-15-13-19-7-10-23(11-8-19)28-32(30,31)24-12-9-20-4-1-2-5-21(20)16-24/h1-12,14,16-17,25,27-29H,13,15,18H2/t25-/m0/s1
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n/an/an/an/a 38n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072387
PNG
(4-Chloro-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-eth...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H22ClN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2/t21-/m0/s1
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n/an/an/an/a 49n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072390
PNG
(CHEMBL104981 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C24H29N3O3S/c1-18(2)20-7-11-23(12-8-20)31(29,30)27-22-9-5-19(6-10-22)13-15-26-17-24(28)21-4-3-14-25-16-21/h3-12,14,16,18,24,26-28H,13,15,17H2,1-2H3/t24-/m0/s1
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n/an/an/an/a 56n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072393
PNG
(4-Bromo-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethy...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H22BrN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2/t21-/m0/s1
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n/an/an/an/a 77n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50070156
PNG
((S)-4-(3-hexylureido)-N-(4-(2-(1-hydroxy-2-(4-hydr...)
Show SMILES CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C30H40N4O6S/c1-2-3-4-5-19-32-30(37)33-24-10-16-29(17-11-24)41(38,39)34-25-8-6-23(7-9-25)18-20-31-21-27(36)22-40-28-14-12-26(35)13-15-28/h6-17,27,31,34-36H,2-5,18-22H2,1H3,(H2,32,33,37)/t27-/m0/s1
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n/an/an/an/a 0.430n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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n/an/an/an/a 450n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for agonistic activity in human Beta-3 adrenergic receptor assay; partial weak agonist

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072377
PNG
(CHEMBL106487 | Pentanoic acid (4-{4-[2-((R)-2-hydr...)
Show SMILES CCCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C26H32N4O4S/c1-2-3-6-26(32)29-22-11-13-24(14-12-22)35(33,34)30-23-9-7-20(8-10-23)15-17-28-19-25(31)21-5-4-16-27-18-21/h4-5,7-14,16,18,25,28,30-31H,2-3,6,15,17,19H2,1H3,(H,29,32)/t25-/m0/s1
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n/an/an/an/a 67n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072374
PNG
(CHEMBL318165 | Octanoic acid (4-{4-[2-((R)-2-hydro...)
Show SMILES CCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C29H38N4O4S/c1-2-3-4-5-6-9-29(35)32-25-14-16-27(17-15-25)38(36,37)33-26-12-10-23(11-13-26)18-20-31-22-28(34)24-8-7-19-30-21-24/h7-8,10-17,19,21,28,31,33-34H,2-6,9,18,20,22H2,1H3,(H,32,35)/t28-/m0/s1
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n/an/an/an/a 18n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072380
PNG
(CHEMBL104180 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H23N3O3S/c25-21(18-5-4-13-22-15-18)16-23-14-12-17-8-10-19(11-9-17)24-28(26,27)20-6-2-1-3-7-20/h1-11,13,15,21,23-25H,12,14,16H2/t21-/m0/s1
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n/an/an/an/a 160n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072373
PNG
((4-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)OCCc3ccccc3)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H32N4O5S/c35-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)34-40(37,38)28-14-12-26(13-15-28)33-30(36)39-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,34-35H,16-17,19-20,22H2,(H,33,36)/t29-/m0/s1
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n/an/an/an/a 67n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072378
PNG
(CHEMBL104193 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCCc3ccccc3)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C30H33N5O4S/c36-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)35-40(38,39)28-14-12-26(13-15-28)34-30(37)33-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,35-36H,16-17,19-20,22H2,(H2,33,34,37)/t29-/m0/s1
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n/an/an/an/a 1.60n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072385
PNG
(CHEMBL320138 | N-(4-{4-[2-((R)-2-Hydroxy-2-pyridin...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCc3ccccc3)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C31H34N4O4S/c36-30(26-9-5-20-32-22-26)23-33-21-19-25-11-13-28(14-12-25)35-40(38,39)29-17-15-27(16-18-29)34-31(37)10-4-8-24-6-2-1-3-7-24/h1-3,5-7,9,11-18,20,22,30,33,35-36H,4,8,10,19,21,23H2,(H,34,37)/t30-/m0/s1
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n/an/an/an/a 18n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072382
PNG
(CHEMBL106746 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C23H27N5O4S/c1-24-23(30)27-19-8-10-21(11-9-19)33(31,32)28-20-6-4-17(5-7-20)12-14-26-16-22(29)18-3-2-13-25-15-18/h2-11,13,15,22,26,28-29H,12,14,16H2,1H3,(H2,24,27,30)/t22-/m0/s1
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n/an/an/an/a 100n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072392
PNG
(CHEMBL323113 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C30H41N5O4S/c1-2-3-4-5-6-7-20-33-30(37)34-26-14-16-28(17-15-26)40(38,39)35-27-12-10-24(11-13-27)18-21-32-23-29(36)25-9-8-19-31-22-25/h8-17,19,22,29,32,35-36H,2-7,18,20-21,23H2,1H3,(H2,33,34,37)/t29-/m0/s1
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n/an/an/an/a 1.40n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072391
PNG
((4-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)...)
Show SMILES CCCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C25H30N4O5S/c1-2-16-34-25(31)28-21-9-11-23(12-10-21)35(32,33)29-22-7-5-19(6-8-22)13-15-27-18-24(30)20-4-3-14-26-17-20/h3-12,14,17,24,27,29-30H,2,13,15-16,18H2,1H3,(H,28,31)/t24-/m0/s1
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n/an/an/an/a 150n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50071294
PNG
(CHEMBL294042 | L-74372 | N-(4-{2-[(S)-2-Hydroxy-3-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1)COc1cccnc1
Show InChI InChI=1S/C22H24IN3O4S/c23-18-5-9-22(10-6-18)31(28,29)26-19-7-3-17(4-8-19)11-13-25-14-20(27)16-30-21-2-1-12-24-15-21/h1-10,12,15,20,25-27H,11,13-14,16H2/t20-/m0/s1
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n/an/an/an/a 3.60n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072379
PNG
((4-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)...)
Show SMILES CCCCCCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C28H36N4O5S/c1-2-3-4-5-19-37-28(34)31-24-12-14-26(15-13-24)38(35,36)32-25-10-8-22(9-11-25)16-18-30-21-27(33)23-7-6-17-29-20-23/h6-15,17,20,27,30,32-33H,2-5,16,18-19,21H2,1H3,(H,31,34)/t27-/m0/s1
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n/an/an/an/a 27n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
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
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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n/an/an/an/a 450n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072388
PNG
(CHEMBL104061 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-...)
Show SMILES CCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C25H31N5O4S/c1-2-14-28-25(32)29-21-9-11-23(12-10-21)35(33,34)30-22-7-5-19(6-8-22)13-16-27-18-24(31)20-4-3-15-26-17-20/h3-12,15,17,24,27,30-31H,2,13-14,16,18H2,1H3,(H2,28,29,32)/t24-/m0/s1
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n/an/an/an/a 68n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50072384
PNG
(CHEMBL64697 | N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-y...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C21H22IN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2/t21-/m0/s1
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n/an/an/an/a 56n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonism against Beta-3 adrenergic receptor

Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%