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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 409.5
BDBM50445731

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))
BDBM50445731
PNG
(CHEMBL3104392)
Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(OCCC2CC2)cc1=O
Show InChI InChI=1S/C22H23N3O3S/c1-15-20(21(27)23-14-17-5-3-2-4-6-17)29-22(24-15)25-11-9-18(13-19(25)26)28-12-10-16-7-8-16/h2-6,9,11,13,16H,7-8,10,12,14H2,1H3,(H,23,27)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50445731
PNG
(CHEMBL3104392)
Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(OCCC2CC2)cc1=O
Show InChI InChI=1S/C22H23N3O3S/c1-15-20(21(27)23-14-17-5-3-2-4-6-17)29-22(24-15)25-11-9-18(13-19(25)26)28-12-10-16-7-8-16/h2-6,9,11,13,16H,7-8,10,12,14H2,1H3,(H,23,27)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse liver microsomes


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair