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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 520.4
BDBM50296296

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))
BDBM50296296
PNG
(CHEMBL563203 | N-(2-(3,5-bis(trifluoromethyl)benzy...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1cnc(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)s1
Show InChI InChI=1S/C22H18F6N2O4S/c1-33-16-3-2-13(9-17(16)34-5-4-31)20(32)30-19-11-29-18(35-19)8-12-6-14(21(23,24)25)10-15(7-12)22(26,27)28/h2-3,6-7,9-11,31H,4-5,8H2,1H3,(H,30,32)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 32n/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)
BDBM50296296
PNG
(CHEMBL563203 | N-(2-(3,5-bis(trifluoromethyl)benzy...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1cnc(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)s1
Show InChI InChI=1S/C22H18F6N2O4S/c1-33-16-3-2-13(9-17(16)34-5-4-31)20(32)30-19-11-29-18(35-19)8-12-6-14(21(23,24)25)10-15(7-12)22(26,27)28/h2-3,6-7,9-11,31H,4-5,8H2,1H3,(H,30,32)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 44n/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