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PubMed code 19081260

Compile data set for download or QSAR
Found 10 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-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

Bioorg Med Chem 17: 830-47 (2009)


Article DOI: 10.1016/j.bmc.2008.11.030
BindingDB Entry DOI: 10.7270/Q2RR1Z3B
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

Bioorg Med Chem 17: 830-47 (2009)


Article DOI: 10.1016/j.bmc.2008.11.030
BindingDB Entry DOI: 10.7270/Q2RR1Z3B
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

Bioorg Med Chem 17: 830-47 (2009)


Article DOI: 10.1016/j.bmc.2008.11.030
BindingDB Entry DOI: 10.7270/Q2RR1Z3B
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

Bioorg Med Chem 17: 830-47 (2009)


Article DOI: 10.1016/j.bmc.2008.11.030
BindingDB Entry DOI: 10.7270/Q2RR1Z3B
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/an/an/a 4.88E+3n/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at adrenergic beta-3 receptor in human SK-N-MC cells

Bioorg Med Chem 17: 830-47 (2009)


Article DOI: 10.1016/j.bmc.2008.11.030
BindingDB Entry DOI: 10.7270/Q2RR1Z3B
More data for this
Ligand-Target Pair
Beta-2 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/an/an/a 5.90E+3n/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at adrenergic beta-2 receptor

Bioorg Med Chem 17: 830-47 (2009)


Article DOI: 10.1016/j.bmc.2008.11.030
BindingDB Entry DOI: 10.7270/Q2RR1Z3B
More data for this
Ligand-Target Pair
Beta-1 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/an/an/a 7.28E+3n/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at adrenergic beta-1 receptor

Bioorg Med Chem 17: 830-47 (2009)


Article DOI: 10.1016/j.bmc.2008.11.030
BindingDB Entry DOI: 10.7270/Q2RR1Z3B
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/an/an/a 883n/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from human adrenergic beta-3 receptor

Bioorg Med Chem 17: 830-47 (2009)


Article DOI: 10.1016/j.bmc.2008.11.030
BindingDB Entry DOI: 10.7270/Q2RR1Z3B
More data for this
Ligand-Target Pair
Beta-1 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/an/an/a 2.04E+3n/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at adrenergic beta-1 receptor

Bioorg Med Chem 17: 830-47 (2009)


Article DOI: 10.1016/j.bmc.2008.11.030
BindingDB Entry DOI: 10.7270/Q2RR1Z3B
More data for this
Ligand-Target Pair
Beta-2 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/an/an/a 1.16E+3n/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at adrenergic beta-2 receptor

Bioorg Med Chem 17: 830-47 (2009)


Article DOI: 10.1016/j.bmc.2008.11.030
BindingDB Entry DOI: 10.7270/Q2RR1Z3B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%