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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 474.4
BDBM50060647

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)
BDBM50060647
PNG
(CHEMBL3394688)
Show SMILES Cc1nc(sc1C(=O)NCc1cccnc1)-n1cnn(Cc2ccc(cc2)C(F)(F)F)c1=O
Show InChI InChI=1S/C21H17F3N6O2S/c1-13-17(18(31)26-10-15-3-2-8-25-9-15)33-19(28-13)29-12-27-30(20(29)32)11-14-4-6-16(7-5-14)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,26,31)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water af...


Bioorg Med Chem 23: 455-65 (2015)


Article DOI: 10.1016/j.bmc.2014.12.014
BindingDB Entry DOI: 10.7270/Q2GM890X
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50060647
PNG
(CHEMBL3394688)
Show SMILES Cc1nc(sc1C(=O)NCc1cccnc1)-n1cnn(Cc2ccc(cc2)C(F)(F)F)c1=O
Show InChI InChI=1S/C21H17F3N6O2S/c1-13-17(18(31)26-10-15-3-2-8-25-9-15)33-19(28-13)29-12-27-30(20(29)32)11-14-4-6-16(7-5-14)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,26,31)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs


Bioorg Med Chem 23: 455-65 (2015)


Article DOI: 10.1016/j.bmc.2014.12.014
BindingDB Entry DOI: 10.7270/Q2GM890X
More data for this
Ligand-Target Pair