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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Sodium-dependent serotonin transporter' and Ligand = 'BDBM50199593'   
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))
BDBM50199593
PNG
(7-(3-(4-fluoropiperidin-1-yl)propoxy)-2-methyl-4-(...)
Show SMILES CSc1ccc(cc1)C1CN(C)Cc2cc(OCCCN3CCC(F)CC3)ccc12
Show InChI InChI=1/C25H33FN2OS/c1-27-17-20-16-22(29-15-3-12-28-13-10-21(26)11-14-28)6-9-24(20)25(18-27)19-4-7-23(30-2)8-5-19/h4-9,16,21,25H,3,10-15,17-18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
2n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity at human SERT


Bioorg Med Chem Lett 17: 1047-51 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.036
BindingDB Entry DOI: 10.7270/Q2VM4BXB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50199593
PNG
(7-(3-(4-fluoropiperidin-1-yl)propoxy)-2-methyl-4-(...)
Show SMILES CSc1ccc(cc1)C1CN(C)Cc2cc(OCCCN3CCC(F)CC3)ccc12
Show InChI InChI=1/C25H33FN2OS/c1-27-17-20-16-22(29-15-3-12-28-13-10-21(26)11-14-28)6-9-24(20)25(18-27)19-4-7-23(30-2)8-5-19/h4-9,16,21,25H,3,10-15,17-18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
4.20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity at human SERT


Bioorg Med Chem Lett 17: 1047-51 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.036
BindingDB Entry DOI: 10.7270/Q2VM4BXB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50199593
PNG
(7-(3-(4-fluoropiperidin-1-yl)propoxy)-2-methyl-4-(...)
Show SMILES CSc1ccc(cc1)C1CN(C)Cc2cc(OCCCN3CCC(F)CC3)ccc12
Show InChI InChI=1/C25H33FN2OS/c1-27-17-20-16-22(29-15-3-12-28-13-10-21(26)11-14-28)6-9-24(20)25(18-27)19-4-7-23(30-2)8-5-19/h4-9,16,21,25H,3,10-15,17-18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
8.80n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity at human SERT


Bioorg Med Chem Lett 17: 1047-51 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.036
BindingDB Entry DOI: 10.7270/Q2VM4BXB
More data for this
Ligand-Target Pair