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Compile Data Set for Download or QSAR

Found 19 hits of ic50 data for polymerid = 2890,50006501   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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)

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)

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)

More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50076960
PNG
(4-[4-(3-Cyclopentyl-propyl)-5-oxo-4,5-dihydro-tetr...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-n2nnn(CCCC3CCCC3)c2=O)cc1)c1cccnc1
Show InChI InChI=1S/C30H37N7O4S/c38-29(25-8-3-18-31-21-25)22-32-19-17-24-9-11-26(12-10-24)33-42(40,41)28-15-13-27(14-16-28)37-30(39)36(34-35-37)20-4-7-23-5-1-2-6-23/h3,8-16,18,21,23,29,32-33,38H,1-2,4-7,17,19-20,22H2/t29-/m0/s1
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n/an/a 92n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cloned human Beta-3 adrenergic receptor in the presence of [125I]-iodocyanopindolol expressed in CHO cells by receptor bi...


Bioorg Med Chem Lett 9: 1251-4 (1999)

More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50328307
PNG
(CHEMBL1258825 | N-(3-(2-hydroxy-3-(1-(5-phenylthie...)
Show SMILES CC(=O)Nc1cccc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4ccccc4)c23)c1
Show InChI InChI=1S/C28H31N5O3S/c1-19(34)32-22-8-5-9-24(14-22)36-16-23(35)15-29-21-10-12-33(13-11-21)27-26-25(20-6-3-2-4-7-20)17-37-28(26)31-18-30-27/h2-9,14,17-18,21,23,29,35H,10-13,15-16H2,1H3,(H,32,34)
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n/an/a 107n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP ...


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50328327
PNG
(1-(4-(hydroxymethyl)phenoxy)-3-(1-(5-phenylthieno[...)
Show SMILES OCc1ccc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4ccccc4)c23)cc1
Show InChI InChI=1S/C27H30N4O3S/c32-15-19-6-8-23(9-7-19)34-16-22(33)14-28-21-10-12-31(13-11-21)26-25-24(20-4-2-1-3-5-20)17-35-27(25)30-18-29-26/h1-9,17-18,21-22,28,32-33H,10-16H2
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n/an/a 162n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP ...


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50328306
PNG
(3-(2-hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-...)
Show SMILES CNC(=O)c1cccc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4ccccc4)c23)c1
Show InChI InChI=1S/C28H31N5O3S/c1-29-27(35)20-8-5-9-23(14-20)36-16-22(34)15-30-21-10-12-33(13-11-21)26-25-24(19-6-3-2-4-7-19)17-37-28(25)32-18-31-26/h2-9,14,17-18,21-22,30,34H,10-13,15-16H2,1H3,(H,29,35)
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n/an/a 402n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP ...


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50275222
PNG
(1-(1-Benzyl-1,2,3,4-tetrahydroquinolin-6-yloxy)-3-...)
Show SMILES COc1ccc(CNCC(O)COc2ccc3N(Cc4ccccc4)CCCc3c2)cc1OC
Show InChI InChI=1S/C28H34N2O4/c1-32-27-13-10-22(15-28(27)33-2)17-29-18-24(31)20-34-25-11-12-26-23(16-25)9-6-14-30(26)19-21-7-4-3-5-8-21/h3-5,7-8,10-13,15-16,24,29,31H,6,9,14,17-20H2,1-2H3
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n/an/a 550n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocynopindolol from human adrenergic beta3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50274875
PNG
(1-(1-Benzyl-1,2,3,4-tetrahydroquinolin-6-yloxy)-3-...)
Show SMILES CC(C)NCC(O)COc1ccc2N(Cc3ccccc3)CCCc2c1
Show InChI InChI=1S/C22H30N2O2/c1-17(2)23-14-20(25)16-26-21-10-11-22-19(13-21)9-6-12-24(22)15-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,17,20,23,25H,6,9,12,14-16H2,1-2H3
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n/an/a 590n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocynopindolol from human adrenergic beta3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50403975
PNG
(CHEMBL315772)
Show SMILES CN(C)CC1CC2N(O1)c1cc(Cl)ccc1Cc1ccccc21
Show InChI InChI=1S/C19H21ClN2O/c1-21(2)12-16-11-19-17-6-4-3-5-13(17)9-14-7-8-15(20)10-18(14)22(19)23-16/h3-8,10,16,19H,9,11-12H2,1-2H3
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n/an/a 871n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity against Alpha-3A adrenergic receptor


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50275223
PNG
(1-(1-Benzyl-1,2,3,4-tetrahydroquinolin-6-yloxy)-3-...)
Show SMILES COc1ccc(CCNCC(O)COc2ccc3N(Cc4ccccc4)CCCc3c2)cc1
Show InChI InChI=1S/C28H34N2O3/c1-32-26-11-9-22(10-12-26)15-16-29-19-25(31)21-33-27-13-14-28-24(18-27)8-5-17-30(28)20-23-6-3-2-4-7-23/h2-4,6-7,9-14,18,25,29,31H,5,8,15-17,19-21H2,1H3
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n/an/a 1.18E+3n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocynopindolol from human adrenergic beta3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50318991
PNG
(2-((1-(2-hydroxy-3-(2-isopropyl-5-methylphenoxy)pr...)
Show SMILES CC(C)c1ccc(C)cc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(C2=O)c34)CC1
Show InChI InChI=1S/C31H36N2O4/c1-20(2)25-11-10-21(3)16-28(25)37-19-24(34)18-32-14-12-22(13-15-32)17-33-30(35)26-8-4-6-23-7-5-9-27(29(23)26)31(33)36/h4-11,16,20,22,24,34H,12-15,17-19H2,1-3H3
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n/an/a 1.47E+3n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Antagonist activity at human adrenergic beta3 receptor expressed in CHOK1 cells assessed as inhibition of cAMP accumulation by HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50275224
PNG
(1-(1-Benzyl-1,2,3,4-tetrahydroquinolin-6-yloxy)-3-...)
Show SMILES OC(COc1ccc2N(Cc3ccccc3)CCCc2c1)CN1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H34FN3O2/c30-25-8-10-26(11-9-25)32-17-15-31(16-18-32)21-27(34)22-35-28-12-13-29-24(19-28)7-4-14-33(29)20-23-5-2-1-3-6-23/h1-3,5-6,8-13,19,27,34H,4,7,14-18,20-22H2
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n/an/a 1.76E+3n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocynopindolol from human adrenergic beta3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50146360
PNG
(CHEMBL328573 | Dimethyl-[(2S,3aR)-1-(2,3,3a,8-tetr...)
Show SMILES CN(C)C[C@@H]1C[C@H]2N(O1)c1ccccc1Cc1ccccc21
Show InChI InChI=1S/C19H22N2O/c1-20(2)13-16-12-19-17-9-5-3-7-14(17)11-15-8-4-6-10-18(15)21(19)22-16/h3-10,16,19H,11-13H2,1-2H3/t16-,19+/m0/s1
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n/an/a 1.86E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity against Alpha-3A adrenergic receptor


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 4.86E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from adrenergic beta3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50311095
PNG
(CHEMBL1079045 | N-(4-(2-amino-2-methylpropyl)pheny...)
Show SMILES CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CC(C)(C)N)cc1
Show InChI InChI=1S/C23H34N4O3S/c1-4-5-6-7-16-25-22(28)26-19-12-14-21(15-13-19)31(29,30)27-20-10-8-18(9-11-20)17-23(2,3)24/h8-15,27H,4-7,16-17,24H2,1-3H3,(H2,25,26,28)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adrenergic beta3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50328312
PNG
(1-(4-ethylphenoxy)-3-(1-(5-phenylthieno[2,3-d]pyri...)
Show SMILES CCc1ccc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4ccccc4)c23)cc1
Show InChI InChI=1S/C28H32N4O2S/c1-2-20-8-10-24(11-9-20)34-17-23(33)16-29-22-12-14-32(15-13-22)27-26-25(21-6-4-3-5-7-21)18-35-28(26)31-19-30-27/h3-11,18-19,22-23,29,33H,2,12-17H2,1H3
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n/an/a 8.06E+3n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP ...


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50304075
PNG
(3-(5-(4-tert-butylphenyl)-3-((dimethylamino)methyl...)
Show SMILES CN(C)Cc1nc(-c2ccc(cc2)C(C)(C)C)n(n1)-c1cccc(O)c1
Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-22-19(14-24(4)5)23-25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ

Curated by ChEMBL


Assay Description
Inhibition of beta3 adrenergic receptor


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Swiss Tropical and Public Health Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant adrenergic beta3 receptor


Citation and Details
More data for this
Ligand-Target Pair