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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 489.8
BDBM50424785

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))
BDBM50424785
PNG
(CHEMBL2315102)
Show SMILES FC(F)(F)c1ccccc1C(=O)N1CCN(CC1)c1ccc(nn1)C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C23H19ClF3N5O2/c24-15-5-7-16(8-6-15)28-21(33)19-9-10-20(30-29-19)31-11-13-32(14-12-31)22(34)17-3-1-2-4-18(17)23(25,26)27/h1-10H,11-14H2,(H,28,33)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3n/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
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50424785
PNG
(CHEMBL2315102)
Show SMILES FC(F)(F)c1ccccc1C(=O)N1CCN(CC1)c1ccc(nn1)C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C23H19ClF3N5O2/c24-15-5-7-16(8-6-15)28-21(33)19-9-10-20(30-29-19)31-11-13-32(14-12-31)22(34)17-3-1-2-4-18(17)23(25,26)27/h1-10H,11-14H2,(H,28,33)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7n/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