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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 422.4
BDBM50296537
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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)
BDBM50296537
PNG
(3,4-dimethoxy-N-(5-(3-(trifluoromethyl)benzyl)thia...)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1ncc(Cc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C20H17F3N2O3S/c1-27-16-7-6-13(10-17(16)28-2)18(26)25-19-24-11-15(29-19)9-12-4-3-5-14(8-12)20(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25,26)
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 76n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50296537
PNG
(3,4-dimethoxy-N-(5-(3-(trifluoromethyl)benzyl)thia...)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1ncc(Cc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C20H17F3N2O3S/c1-27-16-7-6-13(10-17(16)28-2)18(26)25-19-24-11-15(29-19)9-12-4-3-5-14(8-12)20(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25,26)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 145n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair