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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with all data for entry = 50033655   
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 6 (5-HT6)


(Homo sapiens (Human))
BDBM34141
PNG
(CHEMBL76237 | MS-245)
Show SMILES COc1ccc2n(cc(CCN(C)C)c2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3
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2.10n/an/an/an/an/an/an/an/a



Suven Life Sciences Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT6 receptor


Bioorg Med Chem Lett 21: 4577-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.106
BindingDB Entry DOI: 10.7270/Q2GH9JBN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50349118
PNG
(CHEMBL1808424)
Show SMILES CN1CC(Cl)=C(C1)c1cn(c2ccccc12)S(=O)(=O)c1ccccc1 |c:4|
Show InChI InChI=1S/C19H17ClN2O2S/c1-21-11-17(18(20)13-21)16-12-22(19-10-6-5-9-15(16)19)25(23,24)14-7-3-2-4-8-14/h2-10,12H,11,13H2,1H3
PDB
MMDB

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n/an/a 1.47E+4n/an/an/an/an/an/a



Suven Life Sciences Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 4577-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.106
BindingDB Entry DOI: 10.7270/Q2GH9JBN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50349118
PNG
(CHEMBL1808424)
Show SMILES CN1CC(Cl)=C(C1)c1cn(c2ccccc12)S(=O)(=O)c1ccccc1 |c:4|
Show InChI InChI=1S/C19H17ClN2O2S/c1-21-11-17(18(20)13-21)16-12-22(19-10-6-5-9-15(16)19)25(23,24)14-7-3-2-4-8-14/h2-10,12H,11,13H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.11E+4n/an/an/an/an/an/a



Suven Life Sciences Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 4577-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.106
BindingDB Entry DOI: 10.7270/Q2GH9JBN
More data for this
Ligand-Target Pair