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Compile Data Set for Download or QSAR

Found 358 hits with Last Name = 'toyoda' and Initial = 't'   
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
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM126701
PNG
(US8778970, 5-9)
Show SMILES Oc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C23H24BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,8,12,14-15,17,27H,5-7,9-11,13H2
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US Patent
 0.270 -54.6n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...

US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM126698
PNG
(US8778970, 5-6)
Show SMILES Cl.COCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H30BrNO4.ClH/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;/h2-5,9,13,17-18,20H,6-8,10-12,14-16H2,1H3;1H
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 0.270 -54.6n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...

US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322074
PNG
(1-{1-(cyclohexylmethyl)-5-[(2,5-difluorobenzyl)oxy...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CC2CCCCC2)n1
Show InChI InChI=1S/C19H25F2N3O/c1-22-11-17-10-19(24(23-17)12-14-5-3-2-4-6-14)25-13-15-9-16(20)7-8-18(15)21/h7-10,14,22H,2-6,11-13H2,1H3
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 0.340n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322074
PNG
(1-{1-(cyclohexylmethyl)-5-[(2,5-difluorobenzyl)oxy...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CC2CCCCC2)n1
Show InChI InChI=1S/C19H25F2N3O/c1-22-11-17-10-19(24(23-17)12-14-5-3-2-4-6-14)25-13-15-9-16(20)7-8-18(15)21/h7-10,14,22H,2-6,11-13H2,1H3
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 0.340n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50460160
PNG
(CHEMBL4229131)
Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1I
Show InChI InChI=1S/C26H32INO4/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25/h2-5,17-18,20H,6-16H2,1H3
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 0.410n/an/an/an/an/an/an/an/a



Sumitomo Dainippon Pharma CO., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting

Bioorg Med Chem 26: 1614-1627 (2018)


Article DOI: 10.1016/j.bmc.2018.02.008
BindingDB Entry DOI: 10.7270/Q2CN76HF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322125
PNG
(1-(5-[(2,5-difluorobenzyl)oxy]-1-{[1-(trifluoro-me...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CC2(CCCC2)C(F)(F)F)n1
Show InChI InChI=1S/C19H22F5N3O/c1-25-10-15-9-17(28-11-13-8-14(20)4-5-16(13)21)27(26-15)12-18(19(22,23)24)6-2-3-7-18/h4-5,8-9,25H,2-3,6-7,10-12H2,1H3
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 0.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322125
PNG
(1-(5-[(2,5-difluorobenzyl)oxy]-1-{[1-(trifluoro-me...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CC2(CCCC2)C(F)(F)F)n1
Show InChI InChI=1S/C19H22F5N3O/c1-25-10-15-9-17(28-11-13-8-14(20)4-5-16(13)21)27(26-15)12-18(19(22,23)24)6-2-3-7-18/h4-5,8-9,25H,2-3,6-7,10-12H2,1H3
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 0.5n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322090
PNG
(US10183913, Example 242 | US11312688, Example 242 ...)
Show SMILES CCCCn1nc(CNC)cc1OCc1cc(F)ccc1F
Show InChI InChI=1S/C16H21F2N3O/c1-3-4-7-21-16(9-14(20-21)10-19-2)22-11-12-8-13(17)5-6-15(12)18/h5-6,8-9,19H,3-4,7,10-11H2,1-2H3
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 0.520n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322090
PNG
(US10183913, Example 242 | US11312688, Example 242 ...)
Show SMILES CCCCn1nc(CNC)cc1OCc1cc(F)ccc1F
Show InChI InChI=1S/C16H21F2N3O/c1-3-4-7-21-16(9-14(20-21)10-19-2)22-11-12-8-13(17)5-6-15(12)18/h5-6,8-9,19H,3-4,7,10-11H2,1-2H3
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 0.520n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM550841
PNG
(US11312688, Example 400)
Show SMILES CCC(CC)CCn1nc(CNC)cc1OCc1cc(F)ccc1F
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 0.540n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322118
PNG
(US10183913, Example 400)
Show SMILES CCC(CC)CCn1nc(CNC)cc1OCc1cc(C)ccc1F
Show InChI InChI=1S/C20H30FN3O/c1-5-16(6-2)9-10-24-20(12-18(23-24)13-22-4)25-14-17-11-15(3)7-8-19(17)21/h7-8,11-12,16,22H,5-6,9-10,13-14H2,1-4H3
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 0.540n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322097
PNG
(1-{5-[(2,5-difluorobenzyl)oxy]-1-(3-methylbutyl)-1...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)C)n1
Show InChI InChI=1S/C17H23F2N3O/c1-12(2)6-7-22-17(9-15(21-22)10-20-3)23-11-13-8-14(18)4-5-16(13)19/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3
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 0.590n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322097
PNG
(1-{5-[(2,5-difluorobenzyl)oxy]-1-(3-methylbutyl)-1...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)C)n1
Show InChI InChI=1S/C17H23F2N3O/c1-12(2)6-7-22-17(9-15(21-22)10-20-3)23-11-13-8-14(18)4-5-16(13)19/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3
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 0.590n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322122
PNG
(1-(2-{5-[(5-Chloro-2-fluorobenzyl)oxy]-3-[(methyla...)
Show SMILES CN(Cc1cc(OCc2cc(Cl)ccc2F)n(CCC2(O)CCCC2)n1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C24H33ClFN3O4/c1-23(2,3)33-22(30)28(4)15-19-14-21(32-16-17-13-18(25)7-8-20(17)26)29(27-19)12-11-24(31)9-5-6-10-24/h7-8,13-14,31H,5-6,9-12,15-16H2,1-4H3
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 0.600n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM550845
PNG
(1-(2-{5-[(5-Chloro-2-fluorobenzyl)oxy]-3-[(methyla...)
Show SMILES CNCc1cc(OCc2cc(Cl)ccc2F)n(CCC2(O)CCCC2)n1
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 0.600n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322094
PNG
(1-{5-[(2,5-difluorobenzyl)oxy]-1-(2,2-dimethylprop...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CC(C)(C)C)n1
Show InChI InChI=1S/C17H23F2N3O/c1-17(2,3)11-22-16(8-14(21-22)9-20-4)23-10-12-7-13(18)5-6-15(12)19/h5-8,20H,9-11H2,1-4H3
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 0.660n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322094
PNG
(1-{5-[(2,5-difluorobenzyl)oxy]-1-(2,2-dimethylprop...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CC(C)(C)C)n1
Show InChI InChI=1S/C17H23F2N3O/c1-17(2,3)11-22-16(8-14(21-22)9-20-4)23-10-12-7-13(18)5-6-15(12)19/h5-8,20H,9-11H2,1-4H3
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 0.660n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50460148
PNG
(CHEMBL4226053)
Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4CCCC(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C27H34BrNO3/c1-31-15-16-32-27-19-22(6-8-25(27)28)17-21-10-13-29(14-11-21)12-9-20-5-7-23-3-2-4-26(30)24(23)18-20/h5-8,18-19,21H,2-4,9-17H2,1H3
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 0.670n/an/an/an/an/an/an/an/a



Sumitomo Dainippon Pharma CO., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting

Bioorg Med Chem 26: 1614-1627 (2018)


Article DOI: 10.1016/j.bmc.2018.02.008
BindingDB Entry DOI: 10.7270/Q2CN76HF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322096
PNG
(1-{5-[(2,5-difluorobenzyl)oxy]-1-(3,3-dimethylbuty...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)(C)C)n1
Show InChI InChI=1S/C18H25F2N3O/c1-18(2,3)7-8-23-17(10-15(22-23)11-21-4)24-12-13-9-14(19)5-6-16(13)20/h5-6,9-10,21H,7-8,11-12H2,1-4H3
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 0.690n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322096
PNG
(1-{5-[(2,5-difluorobenzyl)oxy]-1-(3,3-dimethylbuty...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)(C)C)n1
Show InChI InChI=1S/C18H25F2N3O/c1-18(2,3)7-8-23-17(10-15(22-23)11-21-4)24-12-13-9-14(19)5-6-16(13)20/h5-6,9-10,21H,7-8,11-12H2,1-4H3
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 0.690n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322083
PNG
(1-{1-(cyclopentylmethyl)-5-[(2,5-difluorobenzyl)ox...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CC2CCCC2)n1
Show InChI InChI=1S/C18H23F2N3O/c1-21-10-16-9-18(23(22-16)11-13-4-2-3-5-13)24-12-14-8-15(19)6-7-17(14)20/h6-9,13,21H,2-5,10-12H2,1H3
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 0.710n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322079
PNG
(US10183913, Example 124 | US11312688, Example 124 ...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C19H23F4N3O/c1-24-10-16-9-18(27-12-14-8-15(20)2-3-17(14)21)26(25-16)11-13-4-6-19(22,23)7-5-13/h2-3,8-9,13,24H,4-7,10-12H2,1H3
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TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322083
PNG
(1-{1-(cyclopentylmethyl)-5-[(2,5-difluorobenzyl)ox...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CC2CCCC2)n1
Show InChI InChI=1S/C18H23F2N3O/c1-21-10-16-9-18(23(22-16)11-13-4-2-3-5-13)24-12-14-8-15(19)6-7-17(14)20/h6-9,13,21H,2-5,10-12H2,1H3
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 0.710n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322079
PNG
(US10183913, Example 124 | US11312688, Example 124 ...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C19H23F4N3O/c1-24-10-16-9-18(27-12-14-8-15(20)2-3-17(14)21)26(25-16)11-13-4-6-19(22,23)7-5-13/h2-3,8-9,13,24H,4-7,10-12H2,1H3
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 0.710n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322132
PNG
(1-{5-[(2,5-Difluorobenzyl)oxy]-1-(3-fluoro-3-methy...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)(C)F)n1
Show InChI InChI=1S/C17H22F3N3O/c1-17(2,20)6-7-23-16(9-14(22-23)10-21-3)24-11-12-8-13(18)4-5-15(12)19/h4-5,8-9,21H,6-7,10-11H2,1-3H3
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TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322132
PNG
(1-{5-[(2,5-Difluorobenzyl)oxy]-1-(3-fluoro-3-methy...)
Show SMILES CNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)(C)F)n1
Show InChI InChI=1S/C17H22F3N3O/c1-17(2,20)6-7-23-16(9-14(22-23)10-21-3)24-11-12-8-13(18)4-5-15(12)19/h4-5,8-9,21H,6-7,10-11H2,1-3H3
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 0.850n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322103
PNG
(1-[5-(Benzyloxy)-1-(1-cyclopentylethyl)-1H-pyrazol...)
Show SMILES CNCc1cc(OCc2ccccc2)n(n1)C(C)C1CCCC1
Show InChI InChI=1S/C19H27N3O/c1-15(17-10-6-7-11-17)22-19(12-18(21-22)13-20-2)23-14-16-8-4-3-5-9-16/h3-5,8-9,12,15,17,20H,6-7,10-11,13-14H2,1-2H3
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SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322103
PNG
(1-[5-(Benzyloxy)-1-(1-cyclopentylethyl)-1H-pyrazol...)
Show SMILES CNCc1cc(OCc2ccccc2)n(n1)C(C)C1CCCC1
Show InChI InChI=1S/C19H27N3O/c1-15(17-10-6-7-11-17)22-19(12-18(21-22)13-20-2)23-14-16-8-4-3-5-9-16/h3-5,8-9,12,15,17,20H,6-7,10-11,13-14H2,1-2H3
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TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM126709
PNG
(US8778970, 5-14)
Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4occ(O)c(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H30BrNO5/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)26(30)23(29)17-33-24/h2-5,15-17,19,29H,6-14H2,1H3
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 0.880 -51.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...

US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322086
PNG
(1-[5-(Benzyloxy)-1-(2-cyclopentylethyl)-1H-pyrazol...)
Show SMILES CNCc1cc(OCc2ccccc2)n(CCC2CCCC2)n1
Show InChI InChI=1S/C19H27N3O/c1-20-14-18-13-19(23-15-17-9-3-2-4-10-17)22(21-18)12-11-16-7-5-6-8-16/h2-4,9-10,13,16,20H,5-8,11-12,14-15H2,1H3
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SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322086
PNG
(1-[5-(Benzyloxy)-1-(2-cyclopentylethyl)-1H-pyrazol...)
Show SMILES CNCc1cc(OCc2ccccc2)n(CCC2CCCC2)n1
Show InChI InChI=1S/C19H27N3O/c1-20-14-18-13-19(23-15-17-9-3-2-4-10-17)22(21-18)12-11-16-7-5-6-8-16/h2-4,9-10,13,16,20H,5-8,11-12,14-15H2,1H3
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TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322073
PNG
(1-{1-(cyclohexylmethyl)-5-[(4-fluoro-2-methylbenzy...)
Show SMILES CNCc1cc(OCc2ccc(F)cc2C)n(CC2CCCCC2)n1
Show InChI InChI=1S/C20H28FN3O/c1-15-10-18(21)9-8-17(15)14-25-20-11-19(12-22-2)23-24(20)13-16-6-4-3-5-7-16/h8-11,16,22H,3-7,12-14H2,1-2H3
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SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322073
PNG
(1-{1-(cyclohexylmethyl)-5-[(4-fluoro-2-methylbenzy...)
Show SMILES CNCc1cc(OCc2ccc(F)cc2C)n(CC2CCCCC2)n1
Show InChI InChI=1S/C20H28FN3O/c1-15-10-18(21)9-8-17(15)14-25-20-11-19(12-22-2)23-24(20)13-16-6-4-3-5-7-16/h8-11,16,22H,3-7,12-14H2,1-2H3
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TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322106
PNG
(1-[5-(Benzyloxy)-1-(1-cyclohexyl-2-fluoroethyl)-1H...)
Show SMILES CNCc1cc(OCc2ccccc2)n(n1)C(CF)C1CCCCC1
Show InChI InChI=1S/C20H28FN3O/c1-22-14-18-12-20(25-15-16-8-4-2-5-9-16)24(23-18)19(13-21)17-10-6-3-7-11-17/h2,4-5,8-9,12,17,19,22H,3,6-7,10-11,13-15H2,1H3
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 0.960n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322106
PNG
(1-[5-(Benzyloxy)-1-(1-cyclohexyl-2-fluoroethyl)-1H...)
Show SMILES CNCc1cc(OCc2ccccc2)n(n1)C(CF)C1CCCCC1
Show InChI InChI=1S/C20H28FN3O/c1-22-14-18-12-20(25-15-16-8-4-2-5-9-16)24(23-18)19(13-21)17-10-6-3-7-11-17/h2,4-5,8-9,12,17,19,22H,3,6-7,10-11,13-15H2,1H3
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TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322114
PNG
(1-{1-(Cyclohexylmethyl)-5-[(2,5-difluorobenzyl)oxy...)
Show SMILES CN(Cc1nn(CC2CCCCC2)c(OCc2cc(F)ccc2F)c1F)C(=O)OC(C)(C)C
Show InChI InChI=1S/C24H32F3N3O3/c1-24(2,3)33-23(31)29(4)14-20-21(27)22(30(28-20)13-16-8-6-5-7-9-16)32-15-17-12-18(25)10-11-19(17)26/h10-12,16H,5-9,13-15H2,1-4H3
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 0.980n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM550837
PNG
(1-{1-(Cyclohexylmethyl)-5-[(2,5-difluorobenzyl)oxy...)
Show SMILES CNCc1nn(CC2CCCCC2)c(OCc2cc(F)ccc2F)c1F
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 0.980n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322119
PNG
(US10183913, Example 405 | US11312688, Example 426)
Show SMILES CNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)OC)n1
Show InChI InChI=1S/C17H23ClFN3O2/c1-12(23-3)6-7-22-17(9-15(21-22)10-20-2)24-11-13-8-14(18)4-5-16(13)19/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3
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TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322120
PNG
(US10183913, Example 426)
Show SMILES CNCc1cc(OCc2cc(F)c(F)cc2F)n(CCC2CC2)n1
Show InChI InChI=1S/C17H20F3N3O/c1-21-9-13-7-17(23(22-13)5-4-11-2-3-11)24-10-12-6-15(19)16(20)8-14(12)18/h6-8,11,21H,2-5,9-10H2,1H3
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 0.990n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50460159
PNG
(CHEMBL4226281)
Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H32BrNO4/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25/h2-5,17-18,20H,6-16H2,1H3
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 1n/an/an/an/an/an/an/an/a



Sumitomo Dainippon Pharma CO., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting

Bioorg Med Chem 26: 1614-1627 (2018)


Article DOI: 10.1016/j.bmc.2018.02.008
BindingDB Entry DOI: 10.7270/Q2CN76HF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM126697
PNG
(US8778970, 5-5)
Show SMILES OC1COc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc2C1=O
Show InChI InChI=1S/C23H26BrNO4/c24-19-3-1-17(13-20(19)26)11-16-6-9-25(10-7-16)8-5-15-2-4-22-18(12-15)23(28)21(27)14-29-22/h1-4,12-13,16,21,26-27H,5-11,14H2
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 1.10 -51.1n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...

US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322100
PNG
(N-Methyl-1-{1-(3-methylbutyl)-5-[(2,4,5-trifluorob...)
Show SMILES CNCc1cc(OCc2cc(F)c(F)cc2F)n(CCC(C)C)n1
Show InChI InChI=1S/C17H22F3N3O/c1-11(2)4-5-23-17(7-13(22-23)9-21-3)24-10-12-6-15(19)16(20)8-14(12)18/h6-8,11,21H,4-5,9-10H2,1-3H3
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 1.10n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322100
PNG
(N-Methyl-1-{1-(3-methylbutyl)-5-[(2,4,5-trifluorob...)
Show SMILES CNCc1cc(OCc2cc(F)c(F)cc2F)n(CCC(C)C)n1
Show InChI InChI=1S/C17H22F3N3O/c1-11(2)4-5-23-17(7-13(22-23)9-21-3)24-10-12-6-15(19)16(20)8-14(12)18/h6-8,11,21H,4-5,9-10H2,1-3H3
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 1.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50460149
PNG
(CHEMBL4228477)
Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCCC(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C27H34BrNO4/c1-31-15-16-33-27-19-22(4-6-24(27)28)17-21-9-12-29(13-10-21)11-8-20-5-7-26-23(18-20)25(30)3-2-14-32-26/h4-7,18-19,21H,2-3,8-17H2,1H3
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 1.20n/an/an/an/an/an/an/an/a



Sumitomo Dainippon Pharma CO., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting

Bioorg Med Chem 26: 1614-1627 (2018)


Article DOI: 10.1016/j.bmc.2018.02.008
BindingDB Entry DOI: 10.7270/Q2CN76HF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322107
PNG
(US10183913, Example 331 | US11312688, Example 331 ...)
Show SMILES CNCc1cc(OCc2ccccc2)n(CC2(C)CCCCC2)n1
Show InChI InChI=1S/C20H29N3O/c1-20(11-7-4-8-12-20)16-23-19(13-18(22-23)14-21-2)24-15-17-9-5-3-6-10-17/h3,5-6,9-10,13,21H,4,7-8,11-12,14-16H2,1-2H3
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 1.30n/an/an/an/an/an/an/an/a



SUMITOMO DAINIPPON PHARMA CO., LTD.

US Patent


Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

US Patent US10183913 (2019)


BindingDB Entry DOI: 10.7270/Q2MW2K73
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322107
PNG
(US10183913, Example 331 | US11312688, Example 331 ...)
Show SMILES CNCc1cc(OCc2ccccc2)n(CC2(C)CCCCC2)n1
Show InChI InChI=1S/C20H29N3O/c1-20(11-7-4-8-12-20)16-23-19(13-18(22-23)14-21-2)24-15-17-9-5-3-6-10-17/h3,5-6,9-10,13,21H,4,7-8,11-12,14-16H2,1-2H3
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 1.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM126702
PNG
(US8778970, 5-10)
Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OC(O)CC(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H32BrNO5/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)23(29)17-26(30)33-24/h2-5,15-16,19,26,30H,6-14,17H2,1H3
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US Patent
 1.30 -50.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
[3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...

US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM126700
PNG
(US8778970, 5-8)
Show SMILES Oc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1Br
Show InChI InChI=1S/C23H26BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,14-15,17,27H,5-13H2
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 1.30 -50.7n/an/an/an/an/an/a25



Dainippon Sumitomo Pharma Co., Ltd

US Patent


Assay Description
The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...

US Patent US8778970 (2014)


BindingDB Entry DOI: 10.7270/Q2N878GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50460147
PNG
(CHEMBL4226031)
Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4C(=O)CCOc4c3)CC2)ccc1Br
Show InChI InChI=1S/C26H32BrNO4/c1-30-14-15-32-26-18-21(3-5-23(26)27)16-20-7-11-28(12-8-20)10-6-19-2-4-22-24(29)9-13-31-25(22)17-19/h2-5,17-18,20H,6-16H2,1H3
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 1.40n/an/an/an/an/an/an/an/a



Sumitomo Dainippon Pharma CO., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting

Bioorg Med Chem 26: 1614-1627 (2018)


Article DOI: 10.1016/j.bmc.2018.02.008
BindingDB Entry DOI: 10.7270/Q2CN76HF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM322092
PNG
(US10183913, Example 253 | US11312688, Example 253)
Show SMILES CCC(CC)n1nc(CNC)cc1OCc1ccc(F)cc1Cl
Show InChI InChI=1S/C17H23ClFN3O/c1-4-15(5-2)22-17(9-14(21-22)10-20-3)23-11-12-6-7-13(19)8-16(12)18/h6-9,15,20H,4-5,10-11H2,1-3H3
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 1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
The [3H] citalopram binding was measured according to the method disclosed in Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997). In spe...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7KTS
More data for this
Ligand-Target Pair
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