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PubMed code 26153715

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))		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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PubMed
 2.20n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay

J Med Chem 58: 5609-19 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00682
BindingDB Entry DOI: 10.7270/Q2TH8PFC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50093443
PNG
(CHEMBL3586683)
Show SMILES CN(C)CCC[C@]1(OCc2cc(CNC(=O)c3ccc(N=[N+]=[N-])c(I)c3)ccc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H30O2/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16-17(19)21-16/h11-17,20H,3-10H2,1-2H3/t11-,12+,13+,14-,15-,16-,17-,18-,19-/m0/s1
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 24n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay

J Med Chem 58: 5609-19 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00682
BindingDB Entry DOI: 10.7270/Q2TH8PFC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50093442
PNG
(CHEMBL3586682)
Show SMILES CN(C)CCC[C@]1(OCc2cc(CNC(=O)CCc3ccc(N=[N+]=[N-])c(I)c3)ccc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H34O2/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)11-12-23-21/h14-18,22H,3-13H2,1-2H3/t14-,15+,16+,17-,18-,19-,20-,21+/m0/s1
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 38n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay

J Med Chem 58: 5609-19 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00682
BindingDB Entry DOI: 10.7270/Q2TH8PFC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50093441
PNG
(CHEMBL3586681)
Show SMILES CN(CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1)CCc1ccc(N=[N+]=[N-])c(I)c1 |r|
Show InChI InChI=1S/C19H30O2/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16-17(19)21-16/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14+,15+,16+,17+,18+,19+/m1/s1
PDB

KEGG

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Article
PubMed
 227n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay

J Med Chem 58: 5609-19 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00682
BindingDB Entry DOI: 10.7270/Q2TH8PFC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%