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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 465.6
BDBM50139506

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50139506
PNG
(5-[1-(4-Methoxy-benzenesulfonyl)-1,2,3,6-tetrahydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC(=CC1)c1ccc2[nH]cc(CCN3CCCC3)c2c1 |c:15|
Show InChI InChI=1S/C26H31N3O3S/c1-32-23-5-7-24(8-6-23)33(30,31)29-16-11-20(12-17-29)21-4-9-26-25(18-21)22(19-27-26)10-15-28-13-2-3-14-28/h4-9,11,18-19,27H,2-3,10,12-17H2,1H3
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PC cid
PC sid
UniChem

Similars

PubMed
11n/an/an/an/an/an/an/an/a



NPS Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated at the cloned human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 14: 727-9 (2004)


BindingDB Entry DOI: 10.7270/Q2M32V5K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50139506
PNG
(5-[1-(4-Methoxy-benzenesulfonyl)-1,2,3,6-tetrahydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC(=CC1)c1ccc2[nH]cc(CCN3CCCC3)c2c1 |c:15|
Show InChI InChI=1S/C26H31N3O3S/c1-32-23-5-7-24(8-6-23)33(30,31)29-16-11-20(12-17-29)21-4-9-26-25(18-21)22(19-27-26)10-15-28-13-2-3-14-28/h4-9,11,18-19,27H,2-3,10,12-17H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
140n/an/an/an/an/an/an/an/a



NPS Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated at the cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 14: 727-9 (2004)


BindingDB Entry DOI: 10.7270/Q2M32V5K
More data for this
Ligand-Target Pair