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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.5
BDBM50060653

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)
BDBM50060653
PNG
(CHEMBL3394682)
Show SMILES Cc1ncc(CNC(=O)c2sc(nc2C)-n2cnn(Cc3ccc(F)cc3)c2=O)s1
Show InChI InChI=1S/C19H17FN6O2S2/c1-11-16(17(27)22-8-15-7-21-12(2)29-15)30-18(24-11)25-10-23-26(19(25)28)9-13-3-5-14(20)6-4-13/h3-7,10H,8-9H2,1-2H3,(H,22,27)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 24n/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))
BDBM50060653
PNG
(CHEMBL3394682)
Show SMILES Cc1ncc(CNC(=O)c2sc(nc2C)-n2cnn(Cc3ccc(F)cc3)c2=O)s1
Show InChI InChI=1S/C19H17FN6O2S2/c1-11-16(17(27)22-8-15-7-21-12(2)29-15)30-18(24-11)25-10-23-26(19(25)28)9-13-3-5-14(20)6-4-13/h3-7,10H,8-9H2,1-2H3,(H,22,27)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 32n/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