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PubMed code 16908151

Compile data set for download or QSAR
Found 24 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM22166
PNG
(3-(4-iodophenyl)tropane-2-carboxylic acid methyl e...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc(I)cc1)C(=O)OC)N2C |TLB:16:6:20:3.2|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
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 0.460n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM22166
PNG
(3-(4-iodophenyl)tropane-2-carboxylic acid methyl e...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc(I)cc1)C(=O)OC)N2C |TLB:16:6:20:3.2|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
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 0.960n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]beta-CIT from DAT in rat caudate homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM22166
PNG
(3-(4-iodophenyl)tropane-2-carboxylic acid methyl e...)
Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc(I)cc1)C(=O)OC)N2C |TLB:16:6:20:3.2|
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
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 2.80n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


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

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50193221
PNG
((3S,4S)-methyl 4-(4-(2-iodovinyl)phenyl)-1-methylp...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(\C=C/I)cc1
Show InChI InChI=1S/C16H20INO2/c1-18-10-8-14(15(11-18)16(19)20-2)13-5-3-12(4-6-13)7-9-17/h3-7,9,14-15H,8,10-11H2,1-2H3/b9-7-/t14-,15-/m1/s1
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 7.90n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50193217
PNG
((3S,4S)-methyl 4-(4-(furan-2-yl)phenyl)-1-methylpi...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1ccco1
Show InChI InChI=1S/C18H21NO3/c1-19-10-9-15(16(12-19)18(20)21-2)13-5-7-14(8-6-13)17-4-3-11-22-17/h3-8,11,15-16H,9-10,12H2,1-2H3/t15-,16-/m1/s1
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 18.5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50193216
PNG
((3S,4S)-methyl 1-methyl-4-(4-(thiophen-3-yl)phenyl...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C18H21NO2S/c1-19-9-7-16(17(11-19)18(20)21-2)14-5-3-13(4-6-14)15-8-10-22-12-15/h3-6,8,10,12,16-17H,7,9,11H2,1-2H3/t16-,17-/m1/s1
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 31.8n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50193219
PNG
((3S,4S)-methyl 1-methyl-4-(4-(thiophen-2-yl)phenyl...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C18H21NO2S/c1-19-10-9-15(16(12-19)18(20)21-2)13-5-7-14(8-6-13)17-4-3-11-22-17/h3-8,11,15-16H,9-10,12H2,1-2H3/t15-,16-/m1/s1
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 90.8n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50193221
PNG
((3S,4S)-methyl 4-(4-(2-iodovinyl)phenyl)-1-methylp...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(\C=C/I)cc1
Show InChI InChI=1S/C16H20INO2/c1-18-10-8-14(15(11-18)16(19)20-2)13-5-3-12(4-6-13)7-9-17/h3-7,9,14-15H,8,10-11H2,1-2H3/b9-7-/t14-,15-/m1/s1
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 123n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]beta-CIT from DAT in rat caudate homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50193220
PNG
((3S,4S)-methyl 4-(4-iodophenyl)-1-methylpiperidine...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(I)cc1
Show InChI InChI=1S/C14H18INO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1
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 167n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50193220
PNG
((3S,4S)-methyl 4-(4-iodophenyl)-1-methylpiperidine...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(I)cc1
Show InChI InChI=1S/C14H18INO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1
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 195n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]beta-CIT from DAT in rat caudate homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50193217
PNG
((3S,4S)-methyl 4-(4-(furan-2-yl)phenyl)-1-methylpi...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1ccco1
Show InChI InChI=1S/C18H21NO3/c1-19-10-9-15(16(12-19)18(20)21-2)13-5-7-14(8-6-13)17-4-3-11-22-17/h3-8,11,15-16H,9-10,12H2,1-2H3/t15-,16-/m1/s1
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 205n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]beta-CIT from DAT in rat caudate homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50193216
PNG
((3S,4S)-methyl 1-methyl-4-(4-(thiophen-3-yl)phenyl...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C18H21NO2S/c1-19-9-7-16(17(11-19)18(20)21-2)14-5-3-13(4-6-14)15-8-10-22-12-15/h3-6,8,10,12,16-17H,7,9,11H2,1-2H3/t16-,17-/m1/s1
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 598n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]beta-CIT from DAT in rat caudate homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50193218
PNG
((3S,4S)-methyl 4-(4-formylphenyl)-1-methylpiperidi...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(C=O)cc1
Show InChI InChI=1S/C15H19NO3/c1-16-8-7-13(14(9-16)15(18)19-2)12-5-3-11(10-17)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3/t13-,14-/m1/s1
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 1.73E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50193216
PNG
((3S,4S)-methyl 1-methyl-4-(4-(thiophen-3-yl)phenyl...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1ccsc1
Show InChI InChI=1S/C18H21NO2S/c1-19-9-7-16(17(11-19)18(20)21-2)14-5-3-13(4-6-14)15-8-10-22-12-15/h3-6,8,10,12,16-17H,7,9,11H2,1-2H3/t16-,17-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


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

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50193218
PNG
((3S,4S)-methyl 4-(4-formylphenyl)-1-methylpiperidi...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(C=O)cc1
Show InChI InChI=1S/C15H19NO3/c1-16-8-7-13(14(9-16)15(18)19-2)12-5-3-11(10-17)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3/t13-,14-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]beta-CIT from DAT in rat caudate homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50193215
PNG
((3S,4S)-methyl 1-methyl-4-(4-(thiazol-2-yl)phenyl)...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1nccs1
Show InChI InChI=1S/C17H20N2O2S/c1-19-9-7-14(15(11-19)17(20)21-2)12-3-5-13(6-4-12)16-18-8-10-22-16/h3-6,8,10,14-15H,7,9,11H2,1-2H3/t14-,15-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50193215
PNG
((3S,4S)-methyl 1-methyl-4-(4-(thiazol-2-yl)phenyl)...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1nccs1
Show InChI InChI=1S/C17H20N2O2S/c1-19-9-7-14(15(11-19)17(20)21-2)12-3-5-13(6-4-12)16-18-8-10-22-16/h3-6,8,10,14-15H,7,9,11H2,1-2H3/t14-,15-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50193215
PNG
((3S,4S)-methyl 1-methyl-4-(4-(thiazol-2-yl)phenyl)...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1nccs1
Show InChI InChI=1S/C17H20N2O2S/c1-19-9-7-14(15(11-19)17(20)21-2)12-3-5-13(6-4-12)16-18-8-10-22-16/h3-6,8,10,14-15H,7,9,11H2,1-2H3/t14-,15-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Displacement of [3H]beta-CIT from DAT in rat caudate homogenate

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50193221
PNG
((3S,4S)-methyl 4-(4-(2-iodovinyl)phenyl)-1-methylp...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(\C=C/I)cc1
Show InChI InChI=1S/C16H20INO2/c1-18-10-8-14(15(11-18)16(19)20-2)13-5-3-12(4-6-13)7-9-17/h3-7,9,14-15H,8,10-11H2,1-2H3/b9-7-/t14-,15-/m1/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


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

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50193218
PNG
((3S,4S)-methyl 4-(4-formylphenyl)-1-methylpiperidi...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(C=O)cc1
Show InChI InChI=1S/C15H19NO3/c1-16-8-7-13(14(9-16)15(18)19-2)12-5-3-11(10-17)4-6-12/h3-6,10,13-14H,7-9H2,1-2H3/t13-,14-/m1/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


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

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50193215
PNG
((3S,4S)-methyl 1-methyl-4-(4-(thiazol-2-yl)phenyl)...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1nccs1
Show InChI InChI=1S/C17H20N2O2S/c1-19-9-7-14(15(11-19)17(20)21-2)12-3-5-13(6-4-12)16-18-8-10-22-16/h3-6,8,10,14-15H,7,9,11H2,1-2H3/t14-,15-/m1/s1
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UniProtKB/TrEMBL

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>5.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


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

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50193217
PNG
((3S,4S)-methyl 4-(4-(furan-2-yl)phenyl)-1-methylpi...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1ccco1
Show InChI InChI=1S/C18H21NO3/c1-19-10-9-15(16(12-19)18(20)21-2)13-5-7-14(8-6-13)17-4-3-11-22-17/h3-8,11,15-16H,9-10,12H2,1-2H3/t15-,16-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


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

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50193219
PNG
((3S,4S)-methyl 1-methyl-4-(4-(thiophen-2-yl)phenyl...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C18H21NO2S/c1-19-10-9-15(16(12-19)18(20)21-2)13-5-7-14(8-6-13)17-4-3-11-22-17/h3-8,11,15-16H,9-10,12H2,1-2H3/t15-,16-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


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

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50193215
PNG
((3S,4S)-methyl 1-methyl-4-(4-(thiazol-2-yl)phenyl)...)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(cc1)-c1nccs1
Show InChI InChI=1S/C17H20N2O2S/c1-19-9-7-14(15(11-19)17(20)21-2)12-3-5-13(6-4-12)16-18-8-10-22-16/h3-6,8,10,14-15H,7,9,11H2,1-2H3/t14-,15-/m1/s1
Reactome pathway
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UniProtKB/TrEMBL

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UniChem

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Article
PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


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

Bioorg Med Chem Lett 16: 5222-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.013
BindingDB Entry DOI: 10.7270/Q2N29WMF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%