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PubMed code 19492813

Compile data set for download or QSAR
Found 56 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50268076
PNG
((2S)-1-[(2,3-Dichlorophenyl)oxy]-3-((1,1-dimethyl-...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc(Cl)c2Cl)cc1 |r|
Show InChI InChI=1S/C20H25Cl2NO3/c1-20(2,11-14-7-9-16(25-3)10-8-14)23-12-15(24)13-26-18-6-4-5-17(21)19(18)22/h4-10,15,23-24H,11-13H2,1-3H3/t15-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta2 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta2 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50267987
PNG
((+/-)-2-([3-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
Show InChI InChI=1S/C21H26N2O3/c1-21(2,12-16-8-10-19(25-3)11-9-16)23-14-18(24)15-26-20-7-5-4-6-17(20)13-22/h4-11,18,23-24H,12,14-15H2,1-3H3
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n/an/a 21n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta2 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50267986
PNG
((+/-)-1-[(2,3-Dichlorophenyl)oxy]-3-((1,1-dimethyl...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2Cl)cc1
Show InChI InChI=1S/C20H25Cl2NO3/c1-20(2,11-14-7-9-16(25-3)10-8-14)23-12-15(24)13-26-18-6-4-5-17(21)19(18)22/h4-10,15,23-24H,11-13H2,1-3H3
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n/an/a 21n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta2 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50267987
PNG
((+/-)-2-([3-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
Show InChI InChI=1S/C21H26N2O3/c1-21(2,12-16-8-10-19(25-3)11-9-16)23-14-18(24)15-26-20-7-5-4-6-17(20)13-22/h4-11,18,23-24H,12,14-15H2,1-3H3
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n/an/a 21n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50267988
PNG
((+/-)-2-Chloro-6-([3-((1,1-dimethyl-2-[4-(methylox...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
Show InChI InChI=1S/C21H25ClN2O3/c1-21(2,11-15-7-9-17(26-3)10-8-15)24-13-16(25)14-27-20-6-4-5-19(22)18(20)12-23/h4-10,16,24-25H,11,13-14H2,1-3H3
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n/an/a 23n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta2 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50267988
PNG
((+/-)-2-Chloro-6-([3-((1,1-dimethyl-2-[4-(methylox...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
Show InChI InChI=1S/C21H25ClN2O3/c1-21(2,11-15-7-9-17(26-3)10-8-15)24-13-16(25)14-27-20-6-4-5-19(22)18(20)12-23/h4-10,16,24-25H,11,13-14H2,1-3H3
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n/an/a 34n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50267987
PNG
((+/-)-2-([3-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
Show InChI InChI=1S/C21H26N2O3/c1-21(2,12-16-8-10-19(25-3)11-9-16)23-14-18(24)15-26-20-7-5-4-6-17(20)13-22/h4-11,18,23-24H,12,14-15H2,1-3H3
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n/an/a 36n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to CYP2D6


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to CYP2D6


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268075
PNG
((2R)-1-[(2,3-Dichlorophenyl)oxy]-3-((1,1-dimethyl-...)
Show SMILES COc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc(Cl)c2Cl)cc1 |r|
Show InChI InChI=1S/C20H25Cl2NO3/c1-20(2,11-14-7-9-16(25-3)10-8-14)23-12-15(24)13-26-18-6-4-5-17(21)19(18)22/h4-10,15,23-24H,11-13H2,1-3H3/t15-/m1/s1
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n/an/a 68n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50267988
PNG
((+/-)-2-Chloro-6-([3-((1,1-dimethyl-2-[4-(methylox...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
Show InChI InChI=1S/C21H25ClN2O3/c1-21(2,11-15-7-9-17(26-3)10-8-15)24-13-16(25)14-27-20-6-4-5-19(22)18(20)12-23/h4-10,16,24-25H,11,13-14H2,1-3H3
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n/an/a 70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50267988
PNG
((+/-)-2-Chloro-6-([3-((1,1-dimethyl-2-[4-(methylox...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
Show InChI InChI=1S/C21H25ClN2O3/c1-21(2,11-15-7-9-17(26-3)10-8-15)24-13-16(25)14-27-20-6-4-5-19(22)18(20)12-23/h4-10,16,24-25H,11,13-14H2,1-3H3
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n/an/a 76n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to CYP2D6


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50267987
PNG
((+/-)-2-([3-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
Show InChI InChI=1S/C21H26N2O3/c1-21(2,12-16-8-10-19(25-3)11-9-16)23-14-18(24)15-26-20-7-5-4-6-17(20)13-22/h4-11,18,23-24H,12,14-15H2,1-3H3
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n/an/a 140n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50267986
PNG
((+/-)-1-[(2,3-Dichlorophenyl)oxy]-3-((1,1-dimethyl...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2Cl)cc1
Show InChI InChI=1S/C20H25Cl2NO3/c1-20(2,11-14-7-9-16(25-3)10-8-14)23-12-15(24)13-26-18-6-4-5-17(21)19(18)22/h4-10,15,23-24H,11-13H2,1-3H3
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to norepinephrine transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to dopamine transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268052
PNG
((+/-)-1-([1,1-Dimethyl-2-(2-naphthalenyl)ethyl]ami...)
Show SMILES CC(C)(Cc1cccc2ccccc12)NCC(O)COc1ccccc1
Show InChI InChI=1S/C23H27NO2/c1-23(2,15-19-11-8-10-18-9-6-7-14-22(18)19)24-16-20(25)17-26-21-12-4-3-5-13-21/h3-14,20,24-25H,15-17H2,1-2H3
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n/an/a 210n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50267987
PNG
((+/-)-2-([3-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
Show InChI InChI=1S/C21H26N2O3/c1-21(2,12-16-8-10-19(25-3)11-9-16)23-14-18(24)15-26-20-7-5-4-6-17(20)13-22/h4-11,18,23-24H,12,14-15H2,1-3H3
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n/an/a 300n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to dopamine transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268076
PNG
((2S)-1-[(2,3-Dichlorophenyl)oxy]-3-((1,1-dimethyl-...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc(Cl)c2Cl)cc1 |r|
Show InChI InChI=1S/C20H25Cl2NO3/c1-20(2,11-14-7-9-16(25-3)10-8-14)23-12-15(24)13-26-18-6-4-5-17(21)19(18)22/h4-10,15,23-24H,11-13H2,1-3H3/t15-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50267987
PNG
((+/-)-2-([3-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
Show InChI InChI=1S/C21H26N2O3/c1-21(2,12-16-8-10-19(25-3)11-9-16)23-14-18(24)15-26-20-7-5-4-6-17(20)13-22/h4-11,18,23-24H,12,14-15H2,1-3H3
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n/an/a 300n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to norepinephrine transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50268075
PNG
((2R)-1-[(2,3-Dichlorophenyl)oxy]-3-((1,1-dimethyl-...)
Show SMILES COc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc(Cl)c2Cl)cc1 |r|
Show InChI InChI=1S/C20H25Cl2NO3/c1-20(2,11-14-7-9-16(25-3)10-8-14)23-12-15(24)13-26-18-6-4-5-17(21)19(18)22/h4-10,15,23-24H,11-13H2,1-3H3/t15-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta2 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to norepinephrine transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268074
PNG
((+/-)-(3-[(2,3-Dichlorophenyl)oxy]propyl)(1,1-dime...)
Show SMILES COc1ccc(CC(C)(C)NCCCOc2cccc(Cl)c2Cl)cc1
Show InChI InChI=1S/C20H25Cl2NO2/c1-20(2,14-15-8-10-16(24-3)11-9-15)23-12-5-13-25-18-7-4-6-17(21)19(18)22/h4,6-11,23H,5,12-14H2,1-3H3
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n/an/a 930n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268054
PNG
((+/-)-[3-[(2,3-Dichlorophenyl)oxy]-2-(methyloxy)pr...)
Show SMILES COC(CNC(C)(C)Cc1ccc(OC)cc1)COc1cccc(Cl)c1Cl
Show InChI InChI=1S/C21H27Cl2NO3/c1-21(2,12-15-8-10-16(25-3)11-9-15)24-13-17(26-4)14-27-19-7-5-6-18(22)20(19)23/h5-11,17,24H,12-14H2,1-4H3
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n/an/a 950n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50267984
PNG
((+/-)-1-[(2-Chlorophenyl)oxy]-3-((1,1-dimethyl-2-[...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2ccccc2Cl)cc1
Show InChI InChI=1S/C20H26ClNO3/c1-20(2,12-15-8-10-17(24-3)11-9-15)22-13-16(23)14-25-19-7-5-4-6-18(19)21/h4-11,16,22-23H,12-14H2,1-3H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50267988
PNG
((+/-)-2-Chloro-6-([3-((1,1-dimethyl-2-[4-(methylox...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
Show InChI InChI=1S/C21H25ClN2O3/c1-21(2,11-15-7-9-17(26-3)10-8-15)24-13-16(25)14-27-20-6-4-5-19(22)18(20)12-23/h4-10,16,24-25H,11,13-14H2,1-3H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to norepinephrine transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50267985
PNG
((+/-)-1-[(3-Chlorophenyl)oxy]-3-((1,1-dimethyl-2-[...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C20H26ClNO3/c1-20(2,12-15-7-9-18(24-3)10-8-15)22-13-17(23)14-25-19-6-4-5-16(21)11-19/h4-11,17,22-23H,12-14H2,1-3H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50267988
PNG
((+/-)-2-Chloro-6-([3-((1,1-dimethyl-2-[4-(methylox...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
Show InChI InChI=1S/C21H25ClN2O3/c1-21(2,11-15-7-9-17(26-3)10-8-15)24-13-16(25)14-27-20-6-4-5-19(22)18(20)12-23/h4-10,16,24-25H,11,13-14H2,1-3H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to dopamine transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to dopamine transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to CYP2D6


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268270
PNG
((+/-)-1-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]ethy...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C24H29NO3/c1-24(2,15-18-8-11-22(27-3)12-9-18)25-16-21(26)17-28-23-13-10-19-6-4-5-7-20(19)14-23/h4-14,21,25-26H,15-17H2,1-3H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268053
PNG
((+/-)-1-[(2,3-Dichlorophenyl)oxy]-3-[(1,1-dimethyl...)
Show SMILES COc1ccc(CC(C)(C)N(C)CC(O)COc2cccc(Cl)c2Cl)cc1
Show InChI InChI=1S/C21H27Cl2NO3/c1-21(2,12-15-8-10-17(26-4)11-9-15)24(3)13-16(25)14-27-19-7-5-6-18(22)20(19)23/h5-11,16,25H,12-14H2,1-4H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268101
PNG
((+/-)-1-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]ethy...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2ccccc2)cc1
Show InChI InChI=1S/C20H27NO3/c1-20(2,13-16-9-11-18(23-3)12-10-16)21-14-17(22)15-24-19-7-5-4-6-8-19/h4-12,17,21-22H,13-15H2,1-3H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268051
PNG
((+/-)-1-((1,1-Dimethyl-3-[4-(methyloxy)phenyl]prop...)
Show SMILES COc1ccc(CCC(C)(C)NCC(O)COc2ccccc2)cc1
Show InChI InChI=1S/C21H29NO3/c1-21(2,14-13-17-9-11-19(24-3)12-10-17)22-15-18(23)16-25-20-7-5-4-6-8-20/h4-12,18,22-23H,13-16H2,1-3H3
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n/an/a 2.78E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268027
PNG
((+/-)-1-(Butyloxy)-3-((1,1-dimethyl-2-[4-(methylox...)
Show SMILES CCCCOCC(O)CNC(C)(C)Cc1ccc(OC)cc1
Show InChI InChI=1S/C18H31NO3/c1-5-6-11-22-14-16(20)13-19-18(2,3)12-15-7-9-17(21-4)10-8-15/h7-10,16,19-20H,5-6,11-14H2,1-4H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50267987
PNG
((+/-)-2-([3-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
Show InChI InChI=1S/C21H26N2O3/c1-21(2,12-16-8-10-19(25-3)11-9-16)23-14-18(24)15-26-20-7-5-4-6-17(20)13-22/h4-11,18,23-24H,12,14-15H2,1-3H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268008
PNG
((+/-)-1-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]ethy...)
Show SMILES COc1ccc(OCC(O)CNC(C)(C)Cc2ccccc2OC)cc1
Show InChI InChI=1S/C21H29NO4/c1-21(2,13-16-7-5-6-8-20(16)25-4)22-14-17(23)15-26-19-11-9-18(24-3)10-12-19/h5-12,17,22-23H,13-15H2,1-4H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50267988
PNG
((+/-)-2-Chloro-6-([3-((1,1-dimethyl-2-[4-(methylox...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
Show InChI InChI=1S/C21H25ClN2O3/c1-21(2,11-15-7-9-17(26-3)10-8-15)24-13-16(25)14-27-20-6-4-5-19(22)18(20)12-23/h4-10,16,24-25H,11,13-14H2,1-3H3
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n/an/a 3.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50161093
PNG
((R)-2-chloro-6-(2-hydroxy-3-(2-methyl-1-(naphthale...)
Show SMILES CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N |r|
Show InChI InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta2 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268025
PNG
((+/-)-1-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]ethy...)
Show SMILES CCCOCC(O)CNC(C)(C)Cc1ccc(OC)cc1
Show InChI InChI=1S/C17H29NO3/c1-5-10-21-13-15(19)12-18-17(2,3)11-14-6-8-16(20-4)9-7-14/h6-9,15,18-19H,5,10-13H2,1-4H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268050
PNG
((+/-)-1-((1-Methyl-1-[4-(methyloxy)phenyl]ethyl)am...)
Show SMILES COc1ccc(cc1)C(C)(C)NCC(O)COc1ccccc1
Show InChI InChI=1S/C19H25NO3/c1-19(2,15-9-11-17(22-3)12-10-15)20-13-16(21)14-23-18-7-5-4-6-8-18/h4-12,16,20-21H,13-14H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268029
PNG
((+/-)-1-((2-Methyl-2-[4-(methyloxy)phenyl]propyl)a...)
Show SMILES COc1ccc(cc1)C(C)(C)CNCC(O)COc1ccccc1
Show InChI InChI=1S/C20H27NO3/c1-20(2,16-9-11-18(23-3)12-10-16)15-21-13-17(22)14-24-19-7-5-4-6-8-19/h4-12,17,21-22H,13-15H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268026
PNG
((+/-)-1-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]ethy...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COC(C)C)cc1
Show InChI InChI=1S/C17H29NO3/c1-13(2)21-12-15(19)11-18-17(3,4)10-14-6-8-16(20-5)9-7-14/h6-9,13,15,18-19H,10-12H2,1-5H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268030
PNG
((+/-)-1-((1-Methyl-2-[4-(methyloxy)phenyl]ethyl)am...)
Show SMILES COc1ccc(CC(C)NCC(O)COc2ccccc2)cc1
Show InChI InChI=1S/C19H25NO3/c1-15(12-16-8-10-18(22-2)11-9-16)20-13-17(21)14-23-19-6-4-3-5-7-19/h3-11,15,17,20-21H,12-14H2,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268028
PNG
((+/-)-1-((2-[4-(Methyloxy)phenyl]ethyl)amino)-3-(p...)
Show SMILES COc1ccc(CCNCC(O)COc2ccccc2)cc1
Show InChI InChI=1S/C18H23NO3/c1-21-17-9-7-15(8-10-17)11-12-19-13-16(20)14-22-18-5-3-2-4-6-18/h2-10,16,19-20H,11-14H2,1H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 1.18E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 3.18E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/an/an/a 3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta-1 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50267987
PNG
((+/-)-2-([3-((1,1-Dimethyl-2-[4-(methyloxy)phenyl]...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
Show InChI InChI=1S/C21H26N2O3/c1-21(2,12-16-8-10-19(25-3)11-9-16)23-14-18(24)15-26-20-7-5-4-6-17(20)13-22/h4-11,18,23-24H,12,14-15H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta3 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/an/an/a 7n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta3 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50268076
PNG
((2S)-1-[(2,3-Dichlorophenyl)oxy]-3-((1,1-dimethyl-...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc(Cl)c2Cl)cc1 |r|
Show InChI InChI=1S/C20H25Cl2NO3/c1-20(2,11-14-7-9-16(25-3)10-8-14)23-12-15(24)13-26-18-6-4-5-17(21)19(18)22/h4-10,15,23-24H,11-13H2,1-3H3/t15-/m0/s1
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n/an/an/an/a 200n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta3 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50267986
PNG
((+/-)-1-[(2,3-Dichlorophenyl)oxy]-3-((1,1-dimethyl...)
Show SMILES COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2Cl)cc1
Show InChI InChI=1S/C20H25Cl2NO3/c1-20(2,11-14-7-9-16(25-3)10-8-14)23-12-15(24)13-26-18-6-4-5-17(21)19(18)22/h4-10,15,23-24H,11-13H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta3 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%