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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 395.3
BDBM50312698

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


(Rattus norvegicus (Rat))
BDBM50312698
PNG
(2-(2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl...)
Show SMILES FC(F)(F)c1ccccc1OC1CCN(CC1)c1ncc(s1)-c1ncco1
Show InChI InChI=1S/C18H16F3N3O2S/c19-18(20,21)13-3-1-2-4-14(13)26-12-5-8-24(9-6-12)17-23-11-15(27-17)16-22-7-10-25-16/h1-4,7,10-12H,5-6,8-9H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...


Bioorg Med Chem Lett 20: 1593-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.083
BindingDB Entry DOI: 10.7270/Q2DJ5FR0
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50312698
PNG
(2-(2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl...)
Show SMILES FC(F)(F)c1ccccc1OC1CCN(CC1)c1ncc(s1)-c1ncco1
Show InChI InChI=1S/C18H16F3N3O2S/c19-18(20,21)13-3-1-2-4-14(13)26-12-5-8-24(9-6-12)17-23-11-15(27-17)16-22-7-10-25-16/h1-4,7,10-12H,5-6,8-9H2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 55n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addit...


Bioorg Med Chem Lett 20: 1593-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.083
BindingDB Entry DOI: 10.7270/Q2DJ5FR0
More data for this
Ligand-Target Pair