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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 430.4
BDBM50060654

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))
BDBM50060654
PNG
(CHEMBL3393077)
Show SMILES Cc1nc(sc1C(=O)NCc1nccs1)-n1cnn(Cc2ccc(F)cc2)c1=O
Show InChI InChI=1S/C18H15FN6O2S2/c1-11-15(16(26)21-8-14-20-6-7-28-14)29-17(23-11)24-10-22-25(18(24)27)9-12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,21,26)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9n/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
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50060654
PNG
(CHEMBL3393077)
Show SMILES Cc1nc(sc1C(=O)NCc1nccs1)-n1cnn(Cc2ccc(F)cc2)c1=O
Show InChI InChI=1S/C18H15FN6O2S2/c1-11-15(16(26)21-8-14-20-6-7-28-14)29-17(23-11)24-10-22-25(18(24)27)9-12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,21,26)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 12n/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