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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 473.4
BDBM50424818

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)
BDBM50424818
PNG
(CHEMBL2315115)
Show SMILES Cc1ccc(CNC(=O)c2ccc(nn2)N2CCN(CC2)C(=O)c2ccccc2C(F)(F)F)o1
Show InChI InChI=1S/C23H22F3N5O3/c1-15-6-7-16(34-15)14-27-21(32)19-8-9-20(29-28-19)30-10-12-31(13-11-30)22(33)17-4-2-3-5-18(17)23(24,25)26/h2-9H,10-14H2,1H3,(H,27,32)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 15n/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...


J Med Chem 56: 568-83 (2013)


Article DOI: 10.1021/jm301661h
BindingDB Entry DOI: 10.7270/Q25Q4XDG
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50424818
PNG
(CHEMBL2315115)
Show SMILES Cc1ccc(CNC(=O)c2ccc(nn2)N2CCN(CC2)C(=O)c2ccccc2C(F)(F)F)o1
Show InChI InChI=1S/C23H22F3N5O3/c1-15-6-7-16(34-15)14-27-21(32)19-8-9-20(29-28-19)30-10-12-31(13-11-30)22(33)17-4-2-3-5-18(17)23(24,25)26/h2-9H,10-14H2,1H3,(H,27,32)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 68n/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


J Med Chem 56: 568-83 (2013)


Article DOI: 10.1021/jm301661h
BindingDB Entry DOI: 10.7270/Q25Q4XDG
More data for this
Ligand-Target Pair