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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 493.5
BDBM50296308

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
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50296308
PNG
(4-(diethylamino)-3-(2-hydroxyethoxy)-N-(5-(3-(trif...)
Show SMILES CCN(CC)c1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C24H26F3N3O3S/c1-3-30(4-2)20-9-8-17(14-21(20)33-11-10-31)22(32)29-23-28-15-19(34-23)13-16-6-5-7-18(12-16)24(25,26)27/h5-9,12,14-15,31H,3-4,10-11,13H2,1-2H3,(H,28,29,32)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/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
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50296308
PNG
(4-(diethylamino)-3-(2-hydroxyethoxy)-N-(5-(3-(trif...)
Show SMILES CCN(CC)c1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C24H26F3N3O3S/c1-3-30(4-2)20-9-8-17(14-21(20)33-11-10-31)22(32)29-23-28-15-19(34-23)13-16-6-5-7-18(12-16)24(25,26)27/h5-9,12,14-15,31H,3-4,10-11,13H2,1-2H3,(H,28,29,32)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/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