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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 277.4
BDBM82071
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Wt: 297.4
BDBM84745
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Wt: 373.4
BDBM86757
Wt: 255.3
BDBM50022784
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Wt: 520.6
BDBM50084959
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 546 hits in this display   
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
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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0.100n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM86757
PNG
(CAS_0 | NSC_11603174 | [11C]MMP)
Show SMILES COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
Show InChI InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-6-5-9-22-11-13-23(14-12-22)16-7-3-4-8-17(16)27-2/h3-4,7-8,15H,5-6,9-14H2,1-2H3
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0.150n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay


Bioorg Med Chem Lett 24: 4759-62 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.048
BindingDB Entry DOI: 10.7270/Q2NZ896M
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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0.190n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




Neuropsychopharmacology 8: 23-33 (1993)


Article DOI: 10.1038/npp.1993.4
BindingDB Entry DOI: 10.7270/Q2XS5SXF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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0.210n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 25: 871-80 (2001)


Article DOI: 10.1016/S0893-133X(01)00298-6
BindingDB Entry DOI: 10.7270/Q25M648W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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0.501n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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0.640n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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0.760n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit the reuptake of 5-HT at human serotonin transporter


Bioorg Med Chem Lett 13: 4477-80 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.079
BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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1.26n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




Synapse 32: 198-211 (1999)


Article DOI: 10.1002/(SICI)1098-2396(19990601)32:3
BindingDB Entry DOI: 10.7270/Q2JH3JQX
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




Eur J Pharmacol 349: 129-32 (1998)


BindingDB Entry DOI: 10.7270/Q279436B
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM50022784
PNG
((R)-N-methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine...)
Show SMILES CNCCC(Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 222: 61-5 (1982)


BindingDB Entry DOI: 10.7270/Q2DV1HCG
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50022784
PNG
((R)-N-methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine...)
Show SMILES CNCCC(Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
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2.03n/an/an/an/an/an/an/an/a



Mayo Clinic Jacksonville

Curated by PDSP Ki Database




Eur J Pharmacol 340: 249-58 (1997)


BindingDB Entry DOI: 10.7270/Q2V69H3D
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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2.80n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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3n/an/an/an/an/an/an/an/a



McGill University

Curated by PDSP Ki Database




Eur J Pharmacol 349: 129-32 (1998)


BindingDB Entry DOI: 10.7270/Q279436B
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from rat NET in rat cerebral cortex


J Med Chem 53: 7869-73 (2010)


Article DOI: 10.1021/jm100666w
BindingDB Entry DOI: 10.7270/Q2P84C4F
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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3.14n/an/an/an/an/an/an/an/a



Wyeth Laboratories, Inc.

Curated by PDSP Ki Database




Biochem Pharmacol 35: 4493-7 (1986)


BindingDB Entry DOI: 10.7270/Q22J69CP
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 25: 871-80 (2001)


Article DOI: 10.1016/S0893-133X(01)00298-6
BindingDB Entry DOI: 10.7270/Q25M648W
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of rat NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




Neuropsychopharmacology 8: 23-33 (1993)


Article DOI: 10.1038/npp.1993.4
BindingDB Entry DOI: 10.7270/Q2XS5SXF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 19: 58-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.022
BindingDB Entry DOI: 10.7270/Q2N58N95
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50022784
PNG
((R)-N-methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine...)
Show SMILES CNCCC(Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
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5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 27: 699-711 (2002)


Article DOI: 10.1016/S0893-133X(02)00346-9
BindingDB Entry DOI: 10.7270/Q2GQ6W98
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 3788-92 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.052
BindingDB Entry DOI: 10.7270/Q2SN09X4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50022784
PNG
((R)-N-methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine...)
Show SMILES CNCCC(Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
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5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 27: 699-711 (2002)


Article DOI: 10.1016/S0893-133X(02)00346-9
BindingDB Entry DOI: 10.7270/Q2GQ6W98
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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5.97n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50084959
PNG
(11'-Methyl-5-[[2'-methyl-4'-(5-methyl-1,2,4-oxadia...)
Show SMILES CN1CCC2(COc3cc4CCN(C(=O)c5ccc(cc5)-c5ccc(cc5C)-c5noc(C)n5)c4cc23)CC1
Show InChI InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
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6.31n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1B receptor


J Med Chem 41: 1218-35 (1998)


Article DOI: 10.1021/jm970457s
BindingDB Entry DOI: 10.7270/Q2XS5WMN
More data for this
Ligand-Target Pair
adrenergic Alpha1


(BOVINE)
BDBM86757
PNG
(CAS_0 | NSC_11603174 | [11C]MMP)
Show SMILES COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
Show InChI InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-6-5-9-22-11-13-23(14-12-22)16-7-3-4-8-17(16)27-2/h3-4,7-8,15H,5-6,9-14H2,1-2H3
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6.75n/an/an/an/an/an/an/an/a



Columbia University

Curated by PDSP Ki Database




Eur J Nucl Med Mol Imaging 34: 1050-60 (2007)


Article DOI: 10.1007/s00259-006-0324-y
BindingDB Entry DOI: 10.7270/Q2D7990W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50084959
PNG
(11'-Methyl-5-[[2'-methyl-4'-(5-methyl-1,2,4-oxadia...)
Show SMILES CN1CCC2(COc3cc4CCN(C(=O)c5ccc(cc5)-c5ccc(cc5C)-c5noc(C)n5)c4cc23)CC1
Show InChI InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
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6.91n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




Br J Pharmacol 125: 202-8 (1998)


Article DOI: 10.1038/sj.bjp.0702059
BindingDB Entry DOI: 10.7270/Q2PC30XV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50084959
PNG
(11'-Methyl-5-[[2'-methyl-4'-(5-methyl-1,2,4-oxadia...)
Show SMILES CN1CCC2(COc3cc4CCN(C(=O)c5ccc(cc5)-c5ccc(cc5C)-c5noc(C)n5)c4cc23)CC1
Show InChI InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
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6.91n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




Br J Pharmacol 125: 202-8 (1998)


Article DOI: 10.1038/sj.bjp.0702059
BindingDB Entry DOI: 10.7270/Q2PC30XV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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7.5n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 283: 1305-22 (1997)


Article DOI: 10.1021/acschembio.5b00370
BindingDB Entry DOI: 10.7270/Q25Q4TMX
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit the reuptake of NE at human norepinephrine transporter


Bioorg Med Chem Lett 13: 4477-80 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.079
BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 25: 871-80 (2001)


Article DOI: 10.1016/S0893-133X(01)00298-6
BindingDB Entry DOI: 10.7270/Q25M648W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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7.80n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Biol Psychiatry 55: 320-2 (2004)


BindingDB Entry DOI: 10.7270/Q2K64GMB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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7.94n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50022784
PNG
((R)-N-methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine...)
Show SMILES CNCCC(Oc1ccccc1C)c1ccccc1
Show InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
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8.90n/an/an/an/an/an/an/an/a



Mayo Clinic Jacksonville

Curated by PDSP Ki Database




Eur J Pharmacol 340: 249-58 (1997)


BindingDB Entry DOI: 10.7270/Q2V69H3D
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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8.90n/an/an/an/an/an/an/an/a



Mayo Clinic Jacksonville

Curated by PDSP Ki Database




Eur J Pharmacol 340: 249-58 (1997)


BindingDB Entry DOI: 10.7270/Q2V69H3D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50084959
PNG
(11'-Methyl-5-[[2'-methyl-4'-(5-methyl-1,2,4-oxadia...)
Show SMILES CN1CCC2(COc3cc4CCN(C(=O)c5ccc(cc5)-c5ccc(cc5C)-c5noc(C)n5)c4cc23)CC1
Show InChI InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
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10n/an/an/an/an/an/an/an/a



Columbia University College of Physicians and Surgeons

Curated by ChEMBL


Assay Description
In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carboximidotryptamine as radioligand


Bioorg Med Chem Lett 15: 4786-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.024
BindingDB Entry DOI: 10.7270/Q2NP23ZZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (human))
BDBM50084959
PNG
(11'-Methyl-5-[[2'-methyl-4'-(5-methyl-1,2,4-oxadia...)
Show SMILES CN1CCC2(COc3cc4CCN(C(=O)c5ccc(cc5)-c5ccc(cc5C)-c5noc(C)n5)c4cc23)CC1
Show InChI InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for 5-hydroxytryptamine 1B receptor subtype


Bioorg Med Chem Lett 7: 3183-3188 (1997)


Article DOI: 10.1016/S0960-894X(97)10164-0
BindingDB Entry DOI: 10.7270/Q23R0SW9
More data for this
Ligand-Target Pair
HTR7


(BOVINE)
BDBM86757
PNG
(CAS_0 | NSC_11603174 | [11C]MMP)
Show SMILES COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
Show InChI InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-6-5-9-22-11-13-23(14-12-22)16-7-3-4-8-17(16)27-2/h3-4,7-8,15H,5-6,9-14H2,1-2H3
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12.9n/an/an/an/an/an/an/an/a



Columbia University

Curated by PDSP Ki Database




Eur J Nucl Med Mol Imaging 34: 1050-60 (2007)


Article DOI: 10.1007/s00259-006-0324-y
BindingDB Entry DOI: 10.7270/Q2D7990W
More data for this
Ligand-Target Pair
ADRA2C


(BOVINE)
BDBM86757
PNG
(CAS_0 | NSC_11603174 | [11C]MMP)
Show SMILES COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
Show InChI InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-6-5-9-22-11-13-23(14-12-22)16-7-3-4-8-17(16)27-2/h3-4,7-8,15H,5-6,9-14H2,1-2H3
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15.4n/an/an/an/an/an/an/an/a



Columbia University

Curated by PDSP Ki Database




Eur J Nucl Med Mol Imaging 34: 1050-60 (2007)


Article DOI: 10.1007/s00259-006-0324-y
BindingDB Entry DOI: 10.7270/Q2D7990W
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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15.6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




Neuropsychopharmacology 8: 23-33 (1993)


Article DOI: 10.1038/npp.1993.4
BindingDB Entry DOI: 10.7270/Q2XS5SXF
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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16n/an/an/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry


Bioorg Med Chem Lett 19: 58-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.022
BindingDB Entry DOI: 10.7270/Q2N58N95
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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16n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against norepinephrine transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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19n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 283: 1305-22 (1997)


Article DOI: 10.1021/acschembio.5b00370
BindingDB Entry DOI: 10.7270/Q25Q4TMX
More data for this
Ligand-Target Pair
DRD4


(BOVINE)
BDBM86757
PNG
(CAS_0 | NSC_11603174 | [11C]MMP)
Show SMILES COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
Show InChI InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-6-5-9-22-11-13-23(14-12-22)16-7-3-4-8-17(16)27-2/h3-4,7-8,15H,5-6,9-14H2,1-2H3
UniProtKB/TrEMBL

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21.8n/an/an/an/an/an/an/an/a



Columbia University

Curated by PDSP Ki Database




Eur J Nucl Med Mol Imaging 34: 1050-60 (2007)


Article DOI: 10.1007/s00259-006-0324-y
BindingDB Entry DOI: 10.7270/Q2D7990W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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24.5n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 565-80 (2001)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q2QJ7FVW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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37n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes


Bioorg Med Chem Lett 8: 487-92 (1999)


Article DOI: 10.1016/s0960-894x(98)00062-6
BindingDB Entry DOI: 10.7270/Q2F76D26
More data for this
Ligand-Target Pair
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