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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Sodium-dependent serotonin transporter' and Ligand = 'BDBM50234231'   
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))
BDBM50234231
PNG
(CHEMBL4093087)
Show SMILES CCN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 |r|
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
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
BindingDB Entry DOI: 10.7270/Q2X63Q6K
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 |r|
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
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
BindingDB Entry DOI: 10.7270/Q2X63Q6K
More data for this
Ligand-Target Pair