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PubMed code 30266542

Compile data set for download or QSAR
Found 4 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


(Homo sapiens (Human))		BDBM50467743
PNG
(CHEMBL4281744)
Show SMILES CN(C)CCC[C@]1(OCc2cc(CNC(=O)c3ccc(cc3)C(=O)c3ccc(OCC#C)cc3)ccc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C37H35FN2O4/c1-4-22-43-33-17-11-28(12-18-33)35(41)27-7-9-29(10-8-27)36(42)39-24-26-6-19-34-30(23-26)25-44-37(34,20-5-21-40(2)3)31-13-15-32(38)16-14-31/h1,6-19,23H,5,20-22,24-25H2,2-3H3,(H,39,42)/t37-/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting method

Bioorg Med Chem Lett 28: 3431-3435 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.029
BindingDB Entry DOI: 10.7270/Q20V8GHS
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 |r|
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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Article
PubMed
 1.80n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting method

Bioorg Med Chem Lett 28: 3431-3435 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.029
BindingDB Entry DOI: 10.7270/Q20V8GHS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50467742
PNG
(CHEMBL4292366)
Show SMILES CN(C)CCC[C@]1(OCc2cc(CNC(=O)c3cc(CN=[N+]=[N-])cc(c3)N=[N+]=[N-])ccc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H29FN8O2/c1-37(2)11-3-10-28(23-5-7-24(29)8-6-23)26-9-4-19(12-22(26)18-39-28)16-32-27(38)21-13-20(17-33-35-30)14-25(15-21)34-36-31/h4-9,12-15H,3,10-11,16-18H2,1-2H3,(H,32,38)/t28-/m0/s1
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 11n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting method

Bioorg Med Chem Lett 28: 3431-3435 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.029
BindingDB Entry DOI: 10.7270/Q20V8GHS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50467741
PNG
(CHEMBL4277213)
Show SMILES CN(CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1)Cc1ccc(cc1)C(=O)c1ccc(OCC#C)cc1 |r|
Show InChI InChI=1S/C36H31FN2O3/c1-3-21-41-33-16-10-29(11-17-33)35(40)28-8-5-26(6-9-28)24-39(2)20-4-19-36(31-12-14-32(37)15-13-31)34-18-7-27(23-38)22-30(34)25-42-36/h1,5-18,22H,4,19-21,24-25H2,2H3/t36-/m0/s1
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 487n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting method

Bioorg Med Chem Lett 28: 3431-3435 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.029
BindingDB Entry DOI: 10.7270/Q20V8GHS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%