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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 465.4
BDBM50424795

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)
BDBM50424795
PNG
(CHEMBL2315137)
Show SMILES Fc1cccc(C(=O)N2CCN(CC2)c2ccc(nn2)C(=O)NCCC2CC2)c1C(F)(F)F
Show InChI InChI=1S/C22H23F4N5O2/c23-16-3-1-2-15(19(16)22(24,25)26)21(33)31-12-10-30(11-13-31)18-7-6-17(28-29-18)20(32)27-9-8-14-4-5-14/h1-3,6-7,14H,4-5,8-13H2,(H,27,32)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 58n/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))
BDBM50424795
PNG
(CHEMBL2315137)
Show SMILES Fc1cccc(C(=O)N2CCN(CC2)c2ccc(nn2)C(=O)NCCC2CC2)c1C(F)(F)F
Show InChI InChI=1S/C22H23F4N5O2/c23-16-3-1-2-15(19(16)22(24,25)26)21(33)31-12-10-30(11-13-31)18-7-6-17(28-29-18)20(32)27-9-8-14-4-5-14/h1-3,6-7,14H,4-5,8-13H2,(H,27,32)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 66n/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