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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 = 'BDBM50199597'   
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))
BDBM50199597
PNG
(2-methyl-4-(4-(methylthio)phenyl)-7-(3-morpholinop...)
Show SMILES CSc1ccc(cc1)C1CN(C)Cc2cc(OCCCN3CCOCC3)ccc12
Show InChI InChI=1/C24H32N2O2S/c1-25-17-20-16-21(28-13-3-10-26-11-14-27-15-12-26)6-9-23(20)24(18-25)19-4-7-22(29-2)8-5-19/h4-9,16,24H,3,10-15,17-18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
3.80n/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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50199597
PNG
(2-methyl-4-(4-(methylthio)phenyl)-7-(3-morpholinop...)
Show SMILES CSc1ccc(cc1)C1CN(C)Cc2cc(OCCCN3CCOCC3)ccc12
Show InChI InChI=1/C24H32N2O2S/c1-25-17-20-16-21(28-13-3-10-26-11-14-27-15-12-26)6-9-23(20)24(18-25)19-4-7-22(29-2)8-5-19/h4-9,16,24H,3,10-15,17-18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
5.20n/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))
BDBM50199597
PNG
(2-methyl-4-(4-(methylthio)phenyl)-7-(3-morpholinop...)
Show SMILES CSc1ccc(cc1)C1CN(C)Cc2cc(OCCCN3CCOCC3)ccc12
Show InChI InChI=1/C24H32N2O2S/c1-25-17-20-16-21(28-13-3-10-26-11-14-27-15-12-26)6-9-23(20)24(18-25)19-4-7-22(29-2)8-5-19/h4-9,16,24H,3,10-15,17-18H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
6.20n/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