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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 468.4
BDBM50296300

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)
BDBM50296300
PNG
(CHEMBL550785 | N-(5-(hydroxy(3-(trifluoromethyl)ph...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(s1)C(O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H19F3N2O5S/c1-30-15-6-5-13(10-16(15)31-8-7-27)19(29)26-20-25-11-17(32-20)18(28)12-3-2-4-14(9-12)21(22,23)24/h2-6,9-11,18,27-28H,7-8H2,1H3,(H,25,26,29)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 276n/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))
BDBM50296300
PNG
(CHEMBL550785 | N-(5-(hydroxy(3-(trifluoromethyl)ph...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(s1)C(O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H19F3N2O5S/c1-30-15-6-5-13(10-16(15)31-8-7-27)19(29)26-20-25-11-17(32-20)18(28)12-3-2-4-14(9-12)21(22,23)24/h2-6,9-11,18,27-28H,7-8H2,1H3,(H,25,26,29)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 884n/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