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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 393.3
BDBM50060664

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)
BDBM50060664
PNG
(CHEMBL3394698)
Show SMILES Fc1ccc(Cn2ncn(-c3cc([nH]n3)C(=O)NCc3ccccn3)c2=O)cc1
Show InChI InChI=1S/C19H16FN7O2/c20-14-6-4-13(5-7-14)11-27-19(29)26(12-23-27)17-9-16(24-25-17)18(28)22-10-15-3-1-2-8-21-15/h1-9,12H,10-11H2,(H,22,28)(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 23n/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))
BDBM50060664
PNG
(CHEMBL3394698)
Show SMILES Fc1ccc(Cn2ncn(-c3cc([nH]n3)C(=O)NCc3ccccn3)c2=O)cc1
Show InChI InChI=1S/C19H16FN7O2/c20-14-6-4-13(5-7-14)11-27-19(29)26(12-23-27)17-9-16(24-25-17)18(28)22-10-15-3-1-2-8-21-15/h1-9,12H,10-11H2,(H,22,28)(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 720n/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