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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 427.4
BDBM50060650

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)
BDBM50060650
PNG
(CHEMBL3394685)
Show SMILES Cc1nc(sc1C(=O)NCc1cnn(C)c1)-n1cnn(Cc2ccc(F)cc2)c1=O
Show InChI InChI=1S/C19H18FN7O2S/c1-12-16(17(28)21-7-14-8-22-25(2)9-14)30-18(24-12)26-11-23-27(19(26)29)10-13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,28)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 19n/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))
BDBM50060650
PNG
(CHEMBL3394685)
Show SMILES Cc1nc(sc1C(=O)NCc1cnn(C)c1)-n1cnn(Cc2ccc(F)cc2)c1=O
Show InChI InChI=1S/C19H18FN7O2S/c1-12-16(17(28)21-7-14-8-22-25(2)9-14)30-18(24-12)26-11-23-27(19(26)29)10-13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,28)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 477n/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