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Compile Data Set for Download or QSAR

Found 3336 hits with Last Name = 'whitlock' and Initial = 'g'   
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


(Homo sapiens (Human))
BDBM50188048
PNG
((+)-1-(2-(2-methoxyphenyl)-1-phenylethyl)piperazin...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-19-10-6-5-9-17(19)15-18(16-7-3-2-4-8-16)21-13-11-20-12-14-21/h2-10,18,20H,11-15H2,1H3
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2n/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))
BDBM50319819
PNG
(1-(2-(3-fluoro-2-methoxyphenyl)-1-phenylethyl)pipe...)
Show SMILES COc1c(F)cccc1CC(N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C19H23FN2O/c1-23-19-16(8-5-9-17(19)20)14-18(15-6-3-2-4-7-15)22-12-10-21-11-13-22/h2-9,18,21H,10-14H2,1H3
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2n/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))
BDBM50310647
PNG
((S)-2,3-dichloro-N-phenyl-N-(pyrrolidin-3-yl)benza...)
Show SMILES Clc1cccc(C(=O)N([C@H]2CCNC2)c2ccccc2)c1Cl |r|
Show InChI InChI=1S/C17H16Cl2N2O/c18-15-8-4-7-14(16(15)19)17(22)21(13-9-10-20-11-13)12-5-2-1-3-6-12/h1-8,13,20H,9-11H2/t13-/m0/s1
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3n/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 serotonin transporter


(Homo sapiens (Human))
BDBM50310652
PNG
((S)-3-chloro-N-isobutyl-2-methyl-N-(pyrrolidin-3-y...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1C |r|
Show InChI InChI=1S/C16H23ClN2O/c1-11(2)10-19(13-7-8-18-9-13)16(20)14-5-4-6-15(17)12(14)3/h4-6,11,13,18H,7-10H2,1-3H3/t13-/m0/s1
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3n/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 serotonin transporter


(Homo sapiens (Human))
BDBM50310662
PNG
((S)-2,4-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)ben...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(12-5-6-18-8-12)15(20)13-4-3-11(16)7-14(13)17/h3-4,7,10,12,18H,5-6,8-9H2,1-2H3/t12-/m0/s1
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3n/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 serotonin transporter


(Homo sapiens (Human))
BDBM50310661
PNG
((S)-2,3-dichloro-N-neopentyl-N-(pyrrolidin-3-yl)be...)
Show SMILES CC(C)(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1Cl |r|
Show InChI InChI=1S/C16H22Cl2N2O/c1-16(2,3)10-20(11-7-8-19-9-11)15(21)12-5-4-6-13(17)14(12)18/h4-6,11,19H,7-10H2,1-3H3/t11-/m0/s1
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4n/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 serotonin transporter


(Homo sapiens (Human))
BDBM50188048
PNG
((+)-1-(2-(2-methoxyphenyl)-1-phenylethyl)piperazin...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-19-10-6-5-9-17(19)15-18(16-7-3-2-4-8-16)21-13-11-20-12-14-21/h2-10,18,20H,11-15H2,1H3
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4n/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))
BDBM50310650
PNG
((S)-3,4-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)ben...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(12-5-6-18-8-12)15(20)11-3-4-13(16)14(17)7-11/h3-4,7,10,12,18H,5-6,8-9H2,1-2H3/t12-/m0/s1
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4n/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))
BDBM50124566
PNG
((R)-2-((R)-(2-ethoxyphenoxy)(phenyl)methyl)morphol...)
Show SMILES CCOc1ccccc1OC(C1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50262626
PNG
(CHEMBL515936 | Ethanesulfonic acid biphenyl-2-ylme...)
Show SMILES CCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1 |r|
Show InChI InChI=1S/C19H24N2O2S/c1-2-24(22,23)21(18-12-13-20-14-18)15-17-10-6-7-11-19(17)16-8-4-3-5-9-16/h3-11,18,20H,2,12-15H2,1H3/t18-/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
Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA


Bioorg Med Chem Lett 18: 4355-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.071
BindingDB Entry DOI: 10.7270/Q2GH9HRM
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50262625
PNG
(CHEMBL476312 | N-Biphenyl-2-ylmethyl-N-(S)-pyrroli...)
Show SMILES CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1 |r|
Show InChI InChI=1S/C18H22N2O2S/c1-23(21,22)20(17-11-12-19-13-17)14-16-9-5-6-10-18(16)15-7-3-2-4-8-15/h2-10,17,19H,11-14H2,1H3/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
Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA


Bioorg Med Chem Lett 18: 4355-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.071
BindingDB Entry DOI: 10.7270/Q2GH9HRM
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 |r|
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50256615
PNG
((R)-3-fluoro-1-((5-fluoro-1-(1H-imidazol-2-yl)-2,3...)
Show SMILES Fc1ccn(Cc2c3CC[C@@H](c4ncc[nH]4)c3ccc2F)n1 |r|
Show InChI InChI=1S/C16H14F2N4/c17-14-4-3-10-11(1-2-12(10)16-19-6-7-20-16)13(14)9-22-8-5-15(18)21-22/h3-8,12H,1-2,9H2,(H,19,20)/t12-/m1/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha1A receptor (unknown origin)


Bioorg Med Chem Lett 18: 6437-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.066
BindingDB Entry DOI: 10.7270/Q2C24W91
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 |r|
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 serotonin transporter


(Homo sapiens (Human))
BDBM50136680
PNG
(CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...)
Show SMILES CNCCC(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
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM87043
PNG
((R)-2-((R)-(4-fluoro-2-methoxyphenoxy)(phenyl)meth...)
Show SMILES COc1cc(F)ccc1OC(C1CNCCO1)c1ccccc1
Show InChI InChI=1S/C18H20FNO3/c1-21-16-11-14(19)7-8-15(16)23-18(13-5-3-2-4-6-13)17-12-20-9-10-22-17/h2-8,11,17-18,20H,9-10,12H2,1H3
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50310656
PNG
((S)-2,3-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)ben...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1Cl |r|
Show InChI InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(11-6-7-18-8-11)15(20)12-4-3-5-13(16)14(12)17/h3-5,10-11,18H,6-9H2,1-2H3/t11-/m0/s1
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6n/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 serotonin transporter


(Homo sapiens (Human))
BDBM50310644
PNG
((S)-2,3-dichloro-N-cyclopentyl-N-(pyrrolidin-3-yl)...)
Show SMILES Clc1cccc(C(=O)N(C2CCCC2)[C@H]2CCNC2)c1Cl |r|
Show InChI InChI=1S/C16H20Cl2N2O/c17-14-7-3-6-13(15(14)18)16(21)20(11-4-1-2-5-11)12-8-9-19-10-12/h3,6-7,11-12,19H,1-2,4-5,8-10H2/t12-/m0/s1
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6n/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 serotonin transporter


(Homo sapiens (Human))
BDBM50319818
PNG
((+)-1-(2-(2-(difluoromethoxy)phenyl)-1-phenylethyl...)
Show SMILES FC(F)Oc1ccccc1CC(N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C19H22F2N2O/c20-19(21)24-18-9-5-4-8-16(18)14-17(15-6-2-1-3-7-15)23-12-10-22-11-13-23/h1-9,17,19,22H,10-14H2
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6n/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))
BDBM50310649
PNG
((S)-3,5-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)ben...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(14-3-4-18-8-14)15(20)11-5-12(16)7-13(17)6-11/h5-7,10,14,18H,3-4,8-9H2,1-2H3/t14-/m0/s1
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6n/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))
BDBM50262415
PNG
((S)-N-(biphenyl-2-ylmethyl)-N-(pyrrolidin-3-yl)iso...)
Show SMILES CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1 |r|
Show InChI InChI=1S/C21H26N2O/c1-16(2)21(24)23(19-12-13-22-14-19)15-18-10-6-7-11-20(18)17-8-4-3-5-9-17/h3-11,16,19,22H,12-15H2,1-2H3/t19-/m0/s1
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6n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA


Bioorg Med Chem Lett 18: 4355-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.071
BindingDB Entry DOI: 10.7270/Q2GH9HRM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50310656
PNG
((S)-2,3-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)ben...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1Cl |r|
Show InChI InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(11-6-7-18-8-11)15(20)12-4-3-5-13(16)14(12)17/h3-5,10-11,18H,6-9H2,1-2H3/t11-/m0/s1
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6n/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))
BDBM50310646
PNG
((S)-2,3-dichloro-N-(2H-pyran-4-yl)-N-(pyrrolidin-3...)
Show SMILES Clc1cccc(C(=O)N([C@H]2CCNC2)C2=CCOC=C2)c1Cl |r,c:19,t:15|
Show InChI InChI=1S/C16H16Cl2N2O2/c17-14-3-1-2-13(15(14)18)16(21)20(12-4-7-19-10-12)11-5-8-22-9-6-11/h1-3,5-6,8,12,19H,4,7,9-10H2/t12-/m0/s1
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6n/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 serotonin transporter


(Homo sapiens (Human))
BDBM50310666
PNG
((S)-2-chloro-4-fluoro-N-isobutyl-N-(pyrrolidin-3-y...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1ccc(F)cc1Cl |r|
Show InChI InChI=1S/C15H20ClFN2O/c1-10(2)9-19(12-5-6-18-8-12)15(20)13-4-3-11(17)7-14(13)16/h3-4,7,10,12,18H,5-6,8-9H2,1-2H3/t12-/m0/s1
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7n/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))
BDBM50262627
PNG
(CHEMBL476313 | Propane-1-sulfonic acid biphenyl-2-...)
Show SMILES CCCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1 |r|
Show InChI InChI=1S/C20H26N2O2S/c1-2-14-25(23,24)22(19-12-13-21-15-19)16-18-10-6-7-11-20(18)17-8-4-3-5-9-17/h3-11,19,21H,2,12-16H2,1H3/t19-/m0/s1
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7n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA


Bioorg Med Chem Lett 18: 4355-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.071
BindingDB Entry DOI: 10.7270/Q2GH9HRM
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM87036
PNG
((R)-2-((R)-(4-chloro-2-methoxyphenoxy)(phenyl)meth...)
Show SMILES COc1cc(Cl)ccc1OC(C1CNCCO1)c1ccccc1
Show InChI InChI=1S/C18H20ClNO3/c1-21-16-11-14(19)7-8-15(16)23-18(13-5-3-2-4-6-13)17-12-20-9-10-22-17/h2-8,11,17-18,20H,9-10,12H2,1H3
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8n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50262684
PNG
(CHEMBL514232 | N-(1,1'-biphenyl-2-ylmethyl)-N',N'-...)
Show SMILES CN(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1 |r|
Show InChI InChI=1S/C19H25N3O2S/c1-21(2)25(23,24)22(18-12-13-20-14-18)15-17-10-6-7-11-19(17)16-8-4-3-5-9-16/h3-11,18,20H,12-15H2,1-2H3/t18-/m0/s1
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8n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA


Bioorg Med Chem Lett 18: 4355-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.071
BindingDB Entry DOI: 10.7270/Q2GH9HRM
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50262678
PNG
((S)-ethyl biphenyl-2-ylmethyl(pyrrolidin-3-yl)carb...)
Show SMILES CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1 |r|
Show InChI InChI=1S/C20H24N2O2/c1-2-24-20(23)22(18-12-13-21-14-18)15-17-10-6-7-11-19(17)16-8-4-3-5-9-16/h3-11,18,21H,2,12-15H2,1H3/t18-/m0/s1
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8n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA


Bioorg Med Chem Lett 18: 4355-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.071
BindingDB Entry DOI: 10.7270/Q2GH9HRM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50319824
PNG
(1-(1-(4-fluorophenyl)-2-(2-methoxyphenyl)ethyl)pip...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1ccc(F)cc1
Show InChI InChI=1S/C19H23FN2O/c1-23-19-5-3-2-4-16(19)14-18(22-12-10-21-11-13-22)15-6-8-17(20)9-7-15/h2-9,18,21H,10-14H2,1H3
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8n/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))
BDBM50319833
PNG
(1-(2-(2,3-dihydrobenzofuran-7-yl)-1-phenylethyl)pi...)
Show SMILES C(C(N1CCNCC1)c1ccccc1)c1cccc2CCOc12
Show InChI InChI=1S/C20H24N2O/c1-2-5-16(6-3-1)19(22-12-10-21-11-13-22)15-18-8-4-7-17-9-14-23-20(17)18/h1-8,19,21H,9-15H2
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8n/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))
BDBM50319818
PNG
((+)-1-(2-(2-(difluoromethoxy)phenyl)-1-phenylethyl...)
Show SMILES FC(F)Oc1ccccc1CC(N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C19H22F2N2O/c20-19(21)24-18-9-5-4-8-16(18)14-17(15-6-2-1-3-7-15)23-12-10-22-11-13-23/h1-9,17,19,22H,10-14H2
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8n/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))
BDBM50319823
PNG
(1-(1-(3-fluorophenyl)-2-(2-methoxyphenyl)ethyl)pip...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1cccc(F)c1
Show InChI InChI=1S/C19H23FN2O/c1-23-19-8-3-2-5-16(19)14-18(22-11-9-21-10-12-22)15-6-4-7-17(20)13-15/h2-8,13,18,21H,9-12,14H2,1H3
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8n/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))
BDBM50319831
PNG
((R)-2-(2-phenyl-2-(piperazin-1-yl)ethyl)phenol | C...)
Show SMILES Oc1ccccc1C[C@@H](N1CCNCC1)c1ccccc1 |r|
Show InChI InChI=1S/C18H22N2O/c21-18-9-5-4-8-16(18)14-17(15-6-2-1-3-7-15)20-12-10-19-11-13-20/h1-9,17,19,21H,10-14H2/t17-/m1/s1
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8n/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))
BDBM50262411
PNG
((S)-N-(2,3-dichlorobenzyl)-N-(pyrrolidin-3-yl)isob...)
Show SMILES CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1 |r|
Show InChI InChI=1S/C15H20Cl2N2O/c1-10(2)15(20)19(12-6-7-18-8-12)9-11-4-3-5-13(16)14(11)17/h3-5,10,12,18H,6-9H2,1-2H3/t12-/m0/s1
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9n/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 serotonin transporter


(Homo sapiens (Human))
BDBM50319827
PNG
(1-(2-(2-(difluoromethoxy)phenyl)-1-(4-fluorophenyl...)
Show SMILES FC(F)Oc1ccccc1CC(N1CCNCC1)c1ccc(F)cc1
Show InChI InChI=1S/C19H21F3N2O/c20-16-7-5-14(6-8-16)17(24-11-9-23-10-12-24)13-15-3-1-2-4-18(15)25-19(21)22/h1-8,17,19,23H,9-13H2
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9n/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))
BDBM50319820
PNG
(1-(2-(2-fluoro-6-methoxyphenyl)-1-phenylethyl)pipe...)
Show SMILES COc1cccc(F)c1CC(N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C19H23FN2O/c1-23-19-9-5-8-17(20)16(19)14-18(15-6-3-2-4-7-15)22-12-10-21-11-13-22/h2-9,18,21H,10-14H2,1H3
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9n/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 noradrenaline transporter


(Homo sapiens (Human))
BDBM87037
PNG
((S)-2-((S)-(4-chloro-2-methoxyphenoxy)(3-fluorophe...)
Show SMILES COc1cc(Cl)ccc1OC(C1CNCCO1)c1cccc(F)c1
Show InChI InChI=1S/C18H19ClFNO3/c1-22-16-10-13(19)5-6-15(16)24-18(17-11-21-7-8-23-17)12-3-2-4-14(20)9-12/h2-6,9-10,17-18,21H,7-8,11H2,1H3
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9n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50262679
PNG
(CHEMBL478835 | Propane-2-sulfonic acid biphenyl-2-...)
Show SMILES CC(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1 |r|
Show InChI InChI=1S/C20H26N2O2S/c1-16(2)25(23,24)22(19-12-13-21-14-19)15-18-10-6-7-11-20(18)17-8-4-3-5-9-17/h3-11,16,19,21H,12-15H2,1-2H3/t19-/m0/s1
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA


Bioorg Med Chem Lett 18: 4355-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.071
BindingDB Entry DOI: 10.7270/Q2GH9HRM
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM87027
PNG
((R)-2-((R)-(2,3-difluorophenoxy)(phenyl)methyl)mor...)
Show SMILES Fc1cccc(OC(C2CNCCO2)c2ccccc2)c1F
Show InChI InChI=1S/C17H17F2NO2/c18-13-7-4-8-14(16(13)19)22-17(12-5-2-1-3-6-12)15-11-20-9-10-21-15/h1-8,15,17,20H,9-11H2
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM87025
PNG
((R)-2-((R)-(2,3-dihydrobenzofuran-7-yloxy)(phenyl)...)
Show SMILES C1Cc2cccc(OC(C3CNCCO3)c3ccccc3)c2O1
Show InChI InChI=1S/C19H21NO3/c1-2-5-14(6-3-1)19(17-13-20-10-12-21-17)23-16-8-4-7-15-9-11-22-18(15)16/h1-8,17,19-20H,9-13H2
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM87032
PNG
((R)-2-((R)-(2-chloro-4-fluorophenoxy)(phenyl)methy...)
Show SMILES Fc1ccc(OC(C2CNCCO2)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C17H17ClFNO2/c18-14-10-13(19)6-7-15(14)22-17(12-4-2-1-3-5-12)16-11-20-8-9-21-16/h1-7,10,16-17,20H,8-9,11H2
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM87043
PNG
((R)-2-((R)-(4-fluoro-2-methoxyphenoxy)(phenyl)meth...)
Show SMILES COc1cc(F)ccc1OC(C1CNCCO1)c1ccccc1
Show InChI InChI=1S/C18H20FNO3/c1-21-16-11-14(19)7-8-15(16)23-18(13-5-3-2-4-6-13)17-12-20-9-10-22-17/h2-8,11,17-18,20H,9-10,12H2,1H3
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50319822
PNG
(1-(1-(2-fluorophenyl)-2-(2-methoxyphenyl)ethyl)pip...)
Show SMILES COc1ccccc1CC(N1CCNCC1)c1ccccc1F
Show InChI InChI=1S/C19H23FN2O/c1-23-19-9-5-2-6-15(19)14-18(22-12-10-21-11-13-22)16-7-3-4-8-17(16)20/h2-9,18,21H,10-14H2,1H3
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10n/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 noradrenaline transporter


(Homo sapiens (Human))
BDBM50310646
PNG
((S)-2,3-dichloro-N-(2H-pyran-4-yl)-N-(pyrrolidin-3...)
Show SMILES Clc1cccc(C(=O)N([C@H]2CCNC2)C2=CCOC=C2)c1Cl |r,c:19,t:15|
Show InChI InChI=1S/C16H16Cl2N2O2/c17-14-3-1-2-13(15(14)18)16(21)20(12-4-7-19-10-12)11-5-8-22-9-6-11/h1-3,5-6,8,12,19H,4,7,9-10H2/t12-/m0/s1
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]noradrenaline from human NET receptor 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 serotonin transporter


(Homo sapiens (Human))
BDBM50310653
PNG
((S)-3-chloro-2-fluoro-N-isobutyl-N-(pyrrolidin-3-y...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1F |r|
Show InChI InChI=1S/C15H20ClFN2O/c1-10(2)9-19(11-6-7-18-8-11)15(20)12-4-3-5-13(16)14(12)17/h3-5,10-11,18H,6-9H2,1-2H3/t11-/m0/s1
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10n/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))
BDBM87027
PNG
((R)-2-((R)-(2,3-difluorophenoxy)(phenyl)methyl)mor...)
Show SMILES Fc1cccc(OC(C2CNCCO2)c2ccccc2)c1F
Show InChI InChI=1S/C17H17F2NO2/c18-13-7-4-8-14(16(13)19)22-17(12-5-2-1-3-6-12)15-11-20-9-10-21-15/h1-8,15,17,20H,9-11H2
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50188098
PNG
((R)-1-(2-(2-ethoxyphenyl)-1-phenylethyl)piperazine...)
Show SMILES CCOc1ccccc1C[C@@H](N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C20H26N2O/c1-2-23-20-11-7-6-10-18(20)16-19(17-8-4-3-5-9-17)22-14-12-21-13-15-22/h3-11,19,21H,2,12-16H2,1H3/t19-/m1/s1
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10n/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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM87024
PNG
((R)-2-((R)-(4-fluoro-2-methylphenoxy)(phenyl)methy...)
Show SMILES Cc1cc(F)ccc1OC(C1CNCCO1)c1ccccc1
Show InChI InChI=1S/C18H20FNO2/c1-13-11-15(19)7-8-16(13)22-18(14-5-3-2-4-6-14)17-12-20-9-10-21-17/h2-8,11,17-18,20H,9-10,12H2,1H3
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM87036
PNG
((R)-2-((R)-(4-chloro-2-methoxyphenoxy)(phenyl)meth...)
Show SMILES COc1cc(Cl)ccc1OC(C1CNCCO1)c1ccccc1
Show InChI InChI=1S/C18H20ClNO3/c1-21-16-11-14(19)7-8-15(16)23-18(13-5-3-2-4-6-13)17-12-20-9-10-22-17/h2-8,11,17-18,20H,9-10,12H2,1H3
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11n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 2562-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.050
BindingDB Entry DOI: 10.7270/Q2Z036RS
More data for this
Ligand-Target Pair
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