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Compile Data Set for Download or QSAR

Found 170 hits from Sepracor Inc.   
Target/Host
(Institution)
LigandTarget/Host
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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50327688
PNG
(3-Fluoro-5-(2-(pyridin-2-yl)-6,7-dihydrooxazolo[4,...)
Show SMILES Fc1cc(cc(c1)N1CCc2oc(nc2C1)-c1ccccn1)C#N
Show InChI InChI=1S/C18H13FN4O/c19-13-7-12(10-20)8-14(9-13)23-6-4-17-16(11-23)22-18(24-17)15-3-1-2-5-21-15/h1-3,5,7-9H,4,6,11H2
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17n/an/an/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEP from mGluR5 in rat cortical membranes


J Med Chem 53: 7107-18 (2010)


Article DOI: 10.1021/jm100736h
BindingDB Entry DOI: 10.7270/Q20G3KCJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50327695
PNG
(3-Fluoro-5-(2-(pyridin-2-yl)-7,8-dihydro-4H-oxazol...)
Show SMILES Fc1cc(cc(c1)N1CCCc2oc(nc2C1)-c1ccccn1)C#N
Show InChI InChI=1S/C19H15FN4O/c20-14-8-13(11-21)9-15(10-14)24-7-3-5-18-17(12-24)23-19(25-18)16-4-1-2-6-22-16/h1-2,4,6,8-10H,3,5,7,12H2
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17n/an/an/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEP from mGluR5 in rat cortical membranes


J Med Chem 53: 7107-18 (2010)


Article DOI: 10.1021/jm100736h
BindingDB Entry DOI: 10.7270/Q20G3KCJ
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334781
PNG
(CHEMBL1642912 | Cis-2-((2S,4S)-4-(3,4-dichlorophen...)
Show SMILES NCC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c19-17-6-5-14(11-18(17)20)16-10-12(7-8-21)9-13-3-1-2-4-15(13)16/h1-6,11-12,16H,7-10,21H2/t12-,16+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334773
PNG
(CHEMBL1642904 | trans-((2R,4S)-4-(3,4-dichlorophen...)
Show SMILES NC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c18-16-6-5-13(9-17(16)19)15-8-11(10-20)7-12-3-1-2-4-14(12)15/h1-6,9,11,15H,7-8,10,20H2/t11-,15-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334787
PNG
(CHEMBL1642902 | cis-((2S,4S)-4-(3,4-dichlorophenyl...)
Show SMILES NC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c18-16-6-5-13(9-17(16)19)15-8-11(10-20)7-12-3-1-2-4-14(12)15/h1-6,9,11,15H,7-8,10,20H2/t11-,15+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50028094
PNG
((1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-te...)
Show SMILES CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334770
PNG
(CHEMBL1642900 | cis-(2S,4S)-4-(3,4-dichlorophenyl)...)
Show SMILES CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c1-21(2)14-9-12-5-3-4-6-15(12)16(11-14)13-7-8-17(19)18(20)10-13/h3-8,10,14,16H,9,11H2,1-2H3/t14-,16+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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n/an/a 5.20n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334764
PNG
(CHEMBL1642894 | trans-(2R,4S)-4-(3,4-dichloropheny...)
Show SMILES CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c1-20-13-8-11-4-2-3-5-14(11)15(10-13)12-6-7-16(18)17(19)9-12/h2-7,9,13,15,20H,8,10H2,1H3/t13-,15-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334768
PNG
(CHEMBL1642898 | trans-(2R,4S)-4-(3,4-dichloropheny...)
Show SMILES CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c1-21(2)14-9-12-5-3-4-6-15(12)16(11-14)13-7-8-17(19)18(20)10-13/h3-8,10,14,16H,9,11H2,1-2H3/t14-,16-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334766
PNG
(CHEMBL1642896 | cis-(2S,4S)-4-(3,4-dichlorophenyl)...)
Show SMILES CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c1-20-13-8-11-4-2-3-5-14(11)15(10-13)12-6-7-16(18)17(19)9-12/h2-7,9,13,15,20H,8,10H2,1H3/t13-,15+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50334783
PNG
(CHEMBL1642914 | trans-(1S,2S)-1-(3,4-dichloropheny...)
Show SMILES CN[C@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H17Cl2N/c1-20-16-9-7-11-4-2-3-5-13(11)17(16)12-6-8-14(18)15(19)10-12/h2-6,8,10,16-17,20H,7,9H2,1H3/t16-,17-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM22417
PNG
(3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-ami...)
Show SMILES CNCCC(Oc1ccccc1OC)c1ccccc1
Show InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
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n/an/a 8.30n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334775
PNG
(CHEMBL1642906 | trans-1-((2R,4S)-4-(3,4-dichloroph...)
Show SMILES CNC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c1-21-11-12-8-13-4-2-3-5-15(13)16(9-12)14-6-7-17(19)18(20)10-14/h2-7,10,12,16,21H,8-9,11H2,1H3/t12-,16-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334787
PNG
(CHEMBL1642902 | cis-((2S,4S)-4-(3,4-dichlorophenyl...)
Show SMILES NC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c18-16-6-5-13(9-17(16)19)15-8-11(10-20)7-12-3-1-2-4-14(12)15/h1-6,9,11,15H,7-8,10,20H2/t11-,15+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50243895
PNG
(1-(3,4-dichlorophenyl)-3-aza-bicyclo[3.1.0]hexane ...)
Show SMILES Clc1ccc(cc1Cl)C12CC1CNC2
Show InChI InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2
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n/an/a 14n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50243895
PNG
(1-(3,4-dichlorophenyl)-3-aza-bicyclo[3.1.0]hexane ...)
Show SMILES Clc1ccc(cc1Cl)C12CC1CNC2
Show InChI InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2
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n/an/a 14n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334778
PNG
(CHEMBL1642909 | cis-1-((2R,4R)-4-(3,4-dichlorophen...)
Show SMILES CNC[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c1-21-11-12-8-13-4-2-3-5-15(13)16(9-12)14-6-7-17(19)18(20)10-14/h2-7,10,12,16,21H,8-9,11H2,1H3/t12-,16+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50327695
PNG
(3-Fluoro-5-(2-(pyridin-2-yl)-7,8-dihydro-4H-oxazol...)
Show SMILES Fc1cc(cc(c1)N1CCCc2oc(nc2C1)-c1ccccn1)C#N
Show InChI InChI=1S/C19H15FN4O/c20-14-8-13(11-21)9-15(10-14)24-7-3-5-18-17(12-24)23-19(25-18)16-4-1-2-6-22-16/h1-2,4,6,8-10H,3,5,7,12H2
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n/an/a 16n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response


J Med Chem 53: 7107-18 (2010)


Article DOI: 10.1021/jm100736h
BindingDB Entry DOI: 10.7270/Q20G3KCJ
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334772
PNG
(CHEMBL1642903 | cis-((2R,4R)-4-(3,4-dichlorophenyl...)
Show SMILES NC[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c18-16-6-5-13(9-17(16)19)15-8-11(10-20)7-12-3-1-2-4-14(12)15/h1-6,9,11,15H,7-8,10,20H2/t11-,15+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50243895
PNG
(1-(3,4-dichlorophenyl)-3-aza-bicyclo[3.1.0]hexane ...)
Show SMILES Clc1ccc(cc1Cl)C12CC1CNC2
Show InChI InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2
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n/an/a 20n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50334766
PNG
(CHEMBL1642896 | cis-(2S,4S)-4-(3,4-dichlorophenyl)...)
Show SMILES CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c1-20-13-8-11-4-2-3-5-14(11)15(10-13)12-6-7-16(18)17(19)9-12/h2-7,9,13,15,20H,8,10H2,1H3/t13-,15+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334771
PNG
(CHEMBL1642901 | cis-(2R,4R)-4-(3,4-dichlorophenyl)...)
Show SMILES CN(C)[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c1-21(2)14-9-12-5-3-4-6-15(12)16(11-14)13-7-8-17(19)18(20)10-13/h3-8,10,14,16H,9,11H2,1-2H3/t14-,16+/m0/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50243895
PNG
(1-(3,4-dichlorophenyl)-3-aza-bicyclo[3.1.0]hexane ...)
Show SMILES Clc1ccc(cc1Cl)C12CC1CNC2
Show InChI InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at NET in rat brain synaptosome by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334777
PNG
(CHEMBL1642908 | cis-1-((2S,4S)-4-(3,4-dichlorophen...)
Show SMILES CNC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c1-21-11-12-8-13-4-2-3-5-15(13)16(9-12)14-6-7-17(19)18(20)10-14/h2-7,10,12,16,21H,8-9,11H2,1H3/t12-,16+/m1/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50334781
PNG
(CHEMBL1642912 | Cis-2-((2S,4S)-4-(3,4-dichlorophen...)
Show SMILES NCC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c19-17-6-5-14(11-18(17)20)16-10-12(7-8-21)9-13-3-1-2-4-15(13)16/h1-6,11-12,16H,7-10,21H2/t12-,16+/m1/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50334764
PNG
(CHEMBL1642894 | trans-(2R,4S)-4-(3,4-dichloropheny...)
Show SMILES CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c1-20-13-8-11-4-2-3-5-14(11)15(10-13)12-6-7-16(18)17(19)9-12/h2-7,9,13,15,20H,8,10H2,1H3/t13-,15-/m0/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50327688
PNG
(3-Fluoro-5-(2-(pyridin-2-yl)-6,7-dihydrooxazolo[4,...)
Show SMILES Fc1cc(cc(c1)N1CCc2oc(nc2C1)-c1ccccn1)C#N
Show InChI InChI=1S/C18H13FN4O/c19-13-7-12(10-20)8-14(9-13)23-6-4-17-16(11-23)22-18(24-17)15-3-1-2-5-21-15/h1-3,5,7-9H,4,6,11H2
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n/an/a 28n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response


J Med Chem 53: 7107-18 (2010)


Article DOI: 10.1021/jm100736h
BindingDB Entry DOI: 10.7270/Q20G3KCJ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50334787
PNG
(CHEMBL1642902 | cis-((2S,4S)-4-(3,4-dichlorophenyl...)
Show SMILES NC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c18-16-6-5-13(9-17(16)19)15-8-11(10-20)7-12-3-1-2-4-14(12)15/h1-6,9,11,15H,7-8,10,20H2/t11-,15+/m1/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50005548
PNG
((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CN1CC(c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334781
PNG
(CHEMBL1642912 | Cis-2-((2S,4S)-4-(3,4-dichlorophen...)
Show SMILES NCC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c19-17-6-5-14(11-18(17)20)16-10-12(7-8-21)9-13-3-1-2-4-15(13)16/h1-6,11-12,16H,7-10,21H2/t12-,16+/m1/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50334784
PNG
(CHEMBL1642915 | cis-(1S,2R)-1-(3,4-dichlorophenyl)...)
Show SMILES CN[C@@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H17Cl2N/c1-20-16-9-7-11-4-2-3-5-13(11)17(16)12-6-8-14(18)15(19)10-12/h2-6,8,10,16-17,20H,7,9H2,1H3/t16-,17+/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50334775
PNG
(CHEMBL1642906 | trans-1-((2R,4S)-4-(3,4-dichloroph...)
Show SMILES CNC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c1-21-11-12-8-13-4-2-3-5-15(13)16(9-12)14-6-7-17(19)18(20)10-14/h2-7,10,12,16,21H,8-9,11H2,1H3/t12-,16-/m0/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334783
PNG
(CHEMBL1642914 | trans-(1S,2S)-1-(3,4-dichloropheny...)
Show SMILES CN[C@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H17Cl2N/c1-20-16-9-7-11-4-2-3-5-13(11)17(16)12-6-8-14(18)15(19)10-12/h2-6,8,10,16-17,20H,7,9H2,1H3/t16-,17-/m0/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334773
PNG
(CHEMBL1642904 | trans-((2R,4S)-4-(3,4-dichlorophen...)
Show SMILES NC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c18-16-6-5-13(9-17(16)19)15-8-11(10-20)7-12-3-1-2-4-14(12)15/h1-6,9,11,15H,7-8,10,20H2/t11-,15-/m0/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50334766
PNG
(CHEMBL1642896 | cis-(2S,4S)-4-(3,4-dichlorophenyl)...)
Show SMILES CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c1-20-13-8-11-4-2-3-5-14(11)15(10-13)12-6-7-16(18)17(19)9-12/h2-7,9,13,15,20H,8,10H2,1H3/t13-,15+/m1/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334760
PNG
(CHEMBL1642890 | trans-(2R,4S)-4-(3,4-dichloropheny...)
Show SMILES N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C16H15Cl2N/c17-15-6-5-11(8-16(15)18)14-9-12(19)7-10-3-1-2-4-13(10)14/h1-6,8,12,14H,7,9,19H2/t12-,14-/m0/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at SERT in rat corpus striatum by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334782
PNG
(CHEMBL1642913 | cis-2-((2R,4R)-4-(3,4-dichlorophen...)
Show SMILES NCC[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c19-17-6-5-14(11-18(17)20)16-10-12(7-8-21)9-13-3-1-2-4-15(13)16/h1-6,11-12,16H,7-10,21H2/t12-,16+/m0/s1
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Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50327689
PNG
(3-Fluoro-5-(2-(pyridin-2-yl)-6,7-dihydrooxazolo[5,...)
Show SMILES Fc1cc(cc(c1)N1CCc2nc(oc2C1)-c1ccccn1)C#N
Show InChI InChI=1S/C18H13FN4O/c19-13-7-12(10-20)8-14(9-13)23-6-4-15-17(11-23)24-18(22-15)16-3-1-2-5-21-16/h1-3,5,7-9H,4,6,11H2
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n/an/a 54n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response


J Med Chem 53: 7107-18 (2010)


Article DOI: 10.1021/jm100736h
BindingDB Entry DOI: 10.7270/Q20G3KCJ
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334776
PNG
(CHEMBL1642907 | trans-1-((2S,4R)-4-(3,4-dichloroph...)
Show SMILES CNC[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c1-21-11-12-8-13-4-2-3-5-15(13)16(9-12)14-6-7-17(19)18(20)10-14/h2-7,10,12,16,21H,8-9,11H2,1H3/t12-,16-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50334785
PNG
(CHEMBL1642916 | trans-(1R,2R)-1-(3,4-dichloropheny...)
Show SMILES CN[C@@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H17Cl2N/c1-20-16-9-7-11-4-2-3-5-13(11)17(16)12-6-8-14(18)15(19)10-12/h2-6,8,10,16-17,20H,7,9H2,1H3/t16-,17-/m1/s1
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n/an/a 57n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50327694
PNG
(3-(2-(Pyridin-2-yl)-7,8-dihydro-4H-oxazolo[4,5-c]a...)
Show SMILES N#Cc1cccc(c1)N1CCCc2oc(nc2C1)-c1ccccn1
Show InChI InChI=1S/C19H16N4O/c20-12-14-5-3-6-15(11-14)23-10-4-8-18-17(13-23)22-19(24-18)16-7-1-2-9-21-16/h1-3,5-7,9,11H,4,8,10,13H2
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n/an/a 57n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response


J Med Chem 53: 7107-18 (2010)


Article DOI: 10.1021/jm100736h
BindingDB Entry DOI: 10.7270/Q20G3KCJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50327686
PNG
(3-(2-(Pyridin-2-yl)-6,7-dihydrooxazolo[4,5-c]pyrid...)
Show SMILES N#Cc1cccc(c1)N1CCc2oc(nc2C1)-c1ccccn1
Show InChI InChI=1S/C18H14N4O/c19-11-13-4-3-5-14(10-13)22-9-7-17-16(12-22)21-18(23-17)15-6-1-2-8-20-15/h1-6,8,10H,7,9,12H2
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n/an/a 60n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response


J Med Chem 53: 7107-18 (2010)


Article DOI: 10.1021/jm100736h
BindingDB Entry DOI: 10.7270/Q20G3KCJ
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at DAT in rat hypothalamus by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50334774
PNG
(CHEMBL1642905 | trans-((2S,4R)-4-(3,4-dichlorophen...)
Show SMILES NC[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c18-16-6-5-13(9-17(16)19)15-8-11(10-20)7-12-3-1-2-4-14(12)15/h1-6,9,11,15H,7-8,10,20H2/t11-,15-/m1/s1
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n/an/a 61n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334765
PNG
(CHEMBL1642895 | trans-(2S,4R)-4-(3,4-dichloropheny...)
Show SMILES CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c1-20-13-8-11-4-2-3-5-14(11)15(10-13)12-6-7-16(18)17(19)9-12/h2-7,9,13,15,20H,8,10H2,1H3/t13-,15-/m1/s1
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n/an/a 62n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50334764
PNG
(CHEMBL1642894 | trans-(2R,4S)-4-(3,4-dichloropheny...)
Show SMILES CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C17H17Cl2N/c1-20-13-8-11-4-2-3-5-14(11)15(10-13)12-6-7-16(18)17(19)9-12/h2-7,9,13,15,20H,8,10H2,1H3/t13-,15-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50334775
PNG
(CHEMBL1642906 | trans-1-((2R,4S)-4-(3,4-dichloroph...)
Show SMILES CNC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1
Show InChI InChI=1S/C18H19Cl2N/c1-21-11-12-8-13-4-2-3-5-15(13)16(9-12)14-6-7-17(19)18(20)10-14/h2-7,10,12,16,21H,8-9,11H2,1H3/t12-,16-/m0/s1
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n/an/a 72n/an/an/an/an/an/a



Sepracor Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells by scintillation counting


Bioorg Med Chem 19: 663-76 (2011)


Article DOI: 10.1016/j.bmc.2010.10.034
BindingDB Entry DOI: 10.7270/Q2639Q0M
More data for this
Ligand-Target Pair
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