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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 451.4
BDBM50296297

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
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50296297
PNG
(3-(2-hydroxyethoxy)-4-methoxy-N-(5-(3-(trifluorome...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ccc(Cc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C22H20F3NO4S/c1-29-18-7-5-15(13-19(18)30-10-9-27)21(28)26-20-8-6-17(31-20)12-14-3-2-4-16(11-14)22(23,24)25/h2-8,11,13,27H,9-10,12H2,1H3,(H,26,28)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 76n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 19: 4159-66 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.123
BindingDB Entry DOI: 10.7270/Q2PZ58VW
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50296297
PNG
(3-(2-hydroxyethoxy)-4-methoxy-N-(5-(3-(trifluorome...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ccc(Cc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C22H20F3NO4S/c1-29-18-7-5-15(13-19(18)30-10-9-27)21(28)26-20-8-6-17(31-20)12-14-3-2-4-16(11-14)22(23,24)25/h2-8,11,13,27H,9-10,12H2,1H3,(H,26,28)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 145n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 19: 4159-66 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.123
BindingDB Entry DOI: 10.7270/Q2PZ58VW
More data for this
Ligand-Target Pair