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Compile Data Set for Download or QSAR

Found 52 hits from 3D-2drug, LLC   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Monoamine transporters; serotonin & dopamine


(Rattus norvegicus (rat))
BDBM50234233
PNG
(CHEMBL3094164)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)-c1ccc(N)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C25H27FN2O/c1-28(2)15-3-14-25(21-7-9-22(26)10-8-21)24-13-6-19(16-20(24)17-29-25)18-4-11-23(27)12-5-18/h4-13,16H,3,14-15,17,27H2,1-2H3
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29n/an/an/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+/-)-citalopram from Sprague-Dawley rat brain SERT primary site (S1) after 2 hrs by liquid scintillation counting method


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234233
PNG
(CHEMBL3094164)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)-c1ccc(N)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C25H27FN2O/c1-28(2)15-3-14-25(21-7-9-22(26)10-8-21)24-13-6-19(16-20(24)17-29-25)18-4-11-23(27)12-5-18/h4-13,16H,3,14-15,17,27H2,1-2H3
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3.60E+3n/an/an/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes aft...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234236
PNG
(CHEMBL4072807)
Show SMILES CN(C)CCCC(=O)c1ccc2c(COC2(CCCN(C)C)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H33FN2O2/c1-27(2)15-5-7-24(29)19-8-13-23-20(17-19)18-30-25(23,14-6-16-28(3)4)21-9-11-22(26)12-10-21/h8-13,17H,5-7,14-16,18H2,1-4H3
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n/an/a 1.60n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50302225
PNG
((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Show SMILES CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234228
PNG
(CHEMBL4093518)
Show SMILES CN(C)CCCC1(OCc2c1ccc1ccccc21)c1ccc(F)cc1
Show InChI InChI=1S/C23H24FNO/c1-25(2)15-5-14-23(18-9-11-19(24)12-10-18)22-13-8-17-6-3-4-7-20(17)21(22)16-26-23/h3-4,6-13H,5,14-16H2,1-2H3
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n/an/a 4n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
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n/an/a 6.70n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234229
PNG
(CHEMBL4064213)
Show SMILES CN(C)CCCC1(OCc2cc3ccccc3cc12)c1ccc(F)cc1
Show InChI InChI=1S/C23H24FNO/c1-25(2)13-5-12-23(20-8-10-21(24)11-9-20)22-15-18-7-4-3-6-17(18)14-19(22)16-26-23/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3
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n/an/a 8n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50302225
PNG
((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Show SMILES CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta sc...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234234
PNG
(CHEMBL4070493)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H24N2O/c1-26(2)13-5-12-24(22-10-9-19-6-3-4-7-20(19)15-22)23-11-8-18(16-25)14-21(23)17-27-24/h3-4,6-11,14-15H,5,12-13,17H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234230
PNG
(CHEMBL4085773)
Show SMILES CN(C)CCCC1(OCc2ccc3ccccc3c12)c1ccc(F)cc1
Show InChI InChI=1S/C23H24FNO/c1-25(2)15-5-14-23(19-10-12-20(24)13-11-19)22-18(16-26-23)9-8-17-6-3-4-7-21(17)22/h3-4,6-13H,5,14-16H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234235
PNG
(CHEMBL4062666)
Show SMILES CN(C)CCCC1(OCc2ccccc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H21Cl2NO/c1-22(2)11-5-10-19(15-8-9-17(20)18(21)12-15)16-7-4-3-6-14(16)13-23-19/h3-4,6-9,12H,5,10-11,13H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234234
PNG
(CHEMBL4070493)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H24N2O/c1-26(2)13-5-12-24(22-10-9-19-6-3-4-7-20(19)15-22)23-11-8-18(16-25)14-21(23)17-27-24/h3-4,6-11,14-15H,5,12-13,17H2,1-2H3
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n/an/a 34n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234225
PNG
(CHEMBL4083258)
Show SMILES CCCCCN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C24H29FN2O/c1-3-4-5-14-27(2)15-6-13-24(21-8-10-22(25)11-9-21)23-12-7-19(17-26)16-20(23)18-28-24/h7-12,16H,3-6,13-15,18H2,1-2H3/t24-/m0/s1
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n/an/a 75n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta sc...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234234
PNG
(CHEMBL4070493)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H24N2O/c1-26(2)13-5-12-24(22-10-9-19-6-3-4-7-20(19)15-22)23-11-8-18(16-25)14-21(23)17-27-24/h3-4,6-11,14-15H,5,12-13,17H2,1-2H3
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n/an/a 150n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234232
PNG
(CHEMBL4097442)
Show SMILES CCCCN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C23H27FN2O/c1-3-4-13-26(2)14-5-12-23(20-7-9-21(24)10-8-20)22-11-6-18(16-25)15-19(22)17-27-23/h6-11,15H,3-5,12-14,17H2,1-2H3/t23-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta sc...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM86046
PNG
(R-citalopram)
Show SMILES CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234222
PNG
(CHEMBL4100796)
Show SMILES CCCN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C22H25FN2O/c1-3-12-25(2)13-4-11-22(19-6-8-20(23)9-7-19)21-10-5-17(15-24)14-18(21)16-26-22/h5-10,14H,3-4,11-13,16H2,1-2H3/t22-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta sc...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234226
PNG
(CHEMBL4061866)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1cccc2ccccc12
Show InChI InChI=1S/C24H24N2O/c1-26(2)14-6-13-24(22-12-11-18(16-25)15-20(22)17-27-24)23-10-5-8-19-7-3-4-9-21(19)23/h3-5,7-12,15H,6,13-14,17H2,1-2H3
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n/an/a 250n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234231
PNG
(CHEMBL4093087)
Show SMILES CCN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C21H23FN2O/c1-3-24(2)12-4-11-21(18-6-8-19(22)9-7-18)20-10-5-16(14-23)13-17(20)15-25-21/h5-10,13H,3-4,11-12,15H2,1-2H3/t21-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta sc...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234226
PNG
(CHEMBL4061866)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1cccc2ccccc12
Show InChI InChI=1S/C24H24N2O/c1-26(2)14-6-13-24(22-12-11-18(16-25)15-20(22)17-27-24)23-10-5-8-19-7-3-4-9-21(19)23/h3-5,7-12,15H,6,13-14,17H2,1-2H3
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n/an/a 280n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234227
PNG
(CHEMBL4071311)
Show SMILES CN(C)CCCC1(OCc2ccccc12)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H21Cl2NO/c1-22(2)9-5-8-19(15-10-16(20)12-17(21)11-15)18-7-4-3-6-14(18)13-23-19/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
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n/an/a 300n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234227
PNG
(CHEMBL4071311)
Show SMILES CN(C)CCCC1(OCc2ccccc12)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H21Cl2NO/c1-22(2)9-5-8-19(15-10-16(20)12-17(21)11-15)18-7-4-3-6-14(18)13-23-19/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
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n/an/a 340n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234227
PNG
(CHEMBL4071311)
Show SMILES CN(C)CCCC1(OCc2ccccc12)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H21Cl2NO/c1-22(2)9-5-8-19(15-10-16(20)12-17(21)11-15)18-7-4-3-6-14(18)13-23-19/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
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n/an/a 350n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234226
PNG
(CHEMBL4061866)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1cccc2ccccc12
Show InChI InChI=1S/C24H24N2O/c1-26(2)14-6-13-24(22-12-11-18(16-25)15-20(22)17-27-24)23-10-5-8-19-7-3-4-9-21(19)23/h3-5,7-12,15H,6,13-14,17H2,1-2H3
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n/an/a 740n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scint...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234224
PNG
(CHEMBL4070256)
Show SMILES CCCCN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C23H27FN2O/c1-3-4-13-26(2)14-5-12-23(20-7-9-21(24)10-8-20)22-11-6-18(16-25)15-19(22)17-27-23/h6-11,15H,3-5,12-14,17H2,1-2H3/t23-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta sc...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234221
PNG
(CHEMBL4065415)
Show SMILES CCN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C21H23FN2O/c1-3-24(2)12-4-11-21(18-6-8-19(22)9-7-18)20-10-5-16(14-23)13-17(20)15-25-21/h5-10,13H,3-4,11-12,15H2,1-2H3/t21-/m1/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta sc...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234223
PNG
(CHEMBL4074032)
Show SMILES CCCN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C22H25FN2O/c1-3-12-25(2)13-4-11-22(19-6-8-20(23)9-7-19)21-10-5-17(15-24)14-18(21)16-26-22/h5-10,14H,3-4,11-13,16H2,1-2H3/t22-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta sc...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234231
PNG
(CHEMBL4093087)
Show SMILES CCN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C21H23FN2O/c1-3-24(2)12-4-11-21(18-6-8-19(22)9-7-18)20-10-5-16(14-23)13-17(20)15-25-21/h5-10,13H,3-4,11-12,15H2,1-2H3/t21-/m0/s1
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n/an/an/an/a 7.70E+3n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes aft...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234230
PNG
(CHEMBL4085773)
Show SMILES CN(C)CCCC1(OCc2ccc3ccccc3c12)c1ccc(F)cc1
Show InChI InChI=1S/C23H24FNO/c1-25(2)15-5-14-23(19-10-12-20(24)13-11-19)22-18(16-26-23)9-8-17-6-3-4-7-21(17)22/h3-4,6-13H,5,14-16H2,1-2H3
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n/an/an/an/a 3.80E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234229
PNG
(CHEMBL4064213)
Show SMILES CN(C)CCCC1(OCc2cc3ccccc3cc12)c1ccc(F)cc1
Show InChI InChI=1S/C23H24FNO/c1-25(2)13-5-12-23(20-8-10-21(24)11-9-20)22-15-18-7-4-3-6-17(18)14-19(22)16-26-23/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3
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n/an/an/an/a 9.50E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234228
PNG
(CHEMBL4093518)
Show SMILES CN(C)CCCC1(OCc2c1ccc1ccccc21)c1ccc(F)cc1
Show InChI InChI=1S/C23H24FNO/c1-25(2)15-5-14-23(18-9-11-19(24)12-10-18)22-13-8-17-6-3-4-7-20(17)21(22)16-26-23/h3-4,6-13H,5,14-16H2,1-2H3
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n/an/an/an/a 3.10E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234227
PNG
(CHEMBL4071311)
Show SMILES CN(C)CCCC1(OCc2ccccc12)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H21Cl2NO/c1-22(2)9-5-8-19(15-10-16(20)12-17(21)11-15)18-7-4-3-6-14(18)13-23-19/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
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n/an/an/an/a 2.00E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234227
PNG
(CHEMBL4071311)
Show SMILES CN(C)CCCC1(OCc2ccccc12)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H21Cl2NO/c1-22(2)9-5-8-19(15-10-16(20)12-17(21)11-15)18-7-4-3-6-14(18)13-23-19/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
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n/an/an/an/a 8.80E+3n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234227
PNG
(CHEMBL4071311)
Show SMILES CN(C)CCCC1(OCc2ccccc12)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H21Cl2NO/c1-22(2)9-5-8-19(15-10-16(20)12-17(21)11-15)18-7-4-3-6-14(18)13-23-19/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
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n/an/an/an/a 1.50E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234226
PNG
(CHEMBL4061866)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1cccc2ccccc12
Show InChI InChI=1S/C24H24N2O/c1-26(2)14-6-13-24(22-12-11-18(16-25)15-20(22)17-27-24)23-10-5-8-19-7-3-4-9-21(19)23/h3-5,7-12,15H,6,13-14,17H2,1-2H3
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n/an/an/an/a 1.90E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234226
PNG
(CHEMBL4061866)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1cccc2ccccc12
Show InChI InChI=1S/C24H24N2O/c1-26(2)14-6-13-24(22-12-11-18(16-25)15-20(22)17-27-24)23-10-5-8-19-7-3-4-9-21(19)23/h3-5,7-12,15H,6,13-14,17H2,1-2H3
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n/an/an/an/a 1.40E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234226
PNG
(CHEMBL4061866)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1cccc2ccccc12
Show InChI InChI=1S/C24H24N2O/c1-26(2)14-6-13-24(22-12-11-18(16-25)15-20(22)17-27-24)23-10-5-8-19-7-3-4-9-21(19)23/h3-5,7-12,15H,6,13-14,17H2,1-2H3
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n/an/an/an/a 1.90E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234225
PNG
(CHEMBL4083258)
Show SMILES CCCCCN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C24H29FN2O/c1-3-4-5-14-27(2)15-6-13-24(21-8-10-22(25)11-9-21)23-12-7-19(17-26)16-20(23)18-28-24/h7-12,16H,3-6,13-15,18H2,1-2H3/t24-/m0/s1
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n/an/an/an/a 1.60E+3n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes aft...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234222
PNG
(CHEMBL4100796)
Show SMILES CCCN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C22H25FN2O/c1-3-12-25(2)13-4-11-22(19-6-8-20(23)9-7-19)21-10-5-17(15-24)14-18(21)16-26-22/h5-10,14H,3-4,11-13,16H2,1-2H3/t22-/m0/s1
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n/an/an/an/a 5.90E+3n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes aft...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50302225
PNG
((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Show SMILES CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
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n/an/an/an/a 5.80E+3n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes aft...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234236
PNG
(CHEMBL4072807)
Show SMILES CN(C)CCCC(=O)c1ccc2c(COC2(CCCN(C)C)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H33FN2O2/c1-27(2)15-5-7-24(29)19-8-13-23-20(17-19)18-30-25(23,14-6-16-28(3)4)21-9-11-22(26)12-10-21/h8-13,17H,5-7,14-16,18H2,1-4H3
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n/an/an/an/a 7.14E+5n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234235
PNG
(CHEMBL4062666)
Show SMILES CN(C)CCCC1(OCc2ccccc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H21Cl2NO/c1-22(2)11-5-10-19(15-8-9-17(20)18(21)12-15)16-7-4-3-6-14(16)13-23-19/h3-4,6-9,12H,5,10-11,13H2,1-2H3
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n/an/an/an/a 2.96E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM86046
PNG
(R-citalopram)
Show SMILES CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1
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n/an/an/an/a 2.50E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234234
PNG
(CHEMBL4070493)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H24N2O/c1-26(2)13-5-12-24(22-10-9-19-6-3-4-7-20(19)15-22)23-11-8-18(16-25)14-21(23)17-27-24/h3-4,6-11,14-15H,5,12-13,17H2,1-2H3
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n/an/an/an/a 5.50E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234234
PNG
(CHEMBL4070493)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H24N2O/c1-26(2)13-5-12-24(22-10-9-19-6-3-4-7-20(19)15-22)23-11-8-18(16-25)14-21(23)17-27-24/h3-4,6-11,14-15H,5,12-13,17H2,1-2H3
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n/an/an/an/a 4.10E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234234
PNG
(CHEMBL4070493)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H24N2O/c1-26(2)13-5-12-24(22-10-9-19-6-3-4-7-20(19)15-22)23-11-8-18(16-25)14-21(23)17-27-24/h3-4,6-11,14-15H,5,12-13,17H2,1-2H3
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n/an/an/an/a 6.80E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
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n/an/an/an/a 8.70E+3n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50302225
PNG
((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Show SMILES CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
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n/an/an/an/a 5.10E+3n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell me...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234224
PNG
(CHEMBL4070256)
Show SMILES CCCCN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C23H27FN2O/c1-3-4-13-26(2)14-5-12-23(20-7-9-21(24)10-8-20)22-11-6-18(16-25)15-19(22)17-27-23/h6-11,15H,3-5,12-14,17H2,1-2H3/t23-/m1/s1
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n/an/an/an/a 1.45E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes aft...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50234221
PNG
(CHEMBL4065415)
Show SMILES CCN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C21H23FN2O/c1-3-24(2)12-4-11-21(18-6-8-19(22)9-7-18)20-10-5-16(14-23)13-17(20)15-25-21/h5-10,13H,3-4,11-12,15H2,1-2H3/t21-/m1/s1
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n/an/an/an/a 1.99E+4n/an/an/an/a



3D-2drug, LLC

Curated by ChEMBL


Assay Description
Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes aft...


Bioorg Med Chem Lett 27: 470-478 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.037
More data for this
Ligand-Target Pair
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