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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 425.4
BDBM50445795
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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)
BDBM50445795
PNG
(CHEMBL3104818)
Show SMILES Cc1nc(sc1C(=O)NCc1cccnc1)N1CCN(Cc2ccc(F)cc2)C1=O
Show InChI InChI=1S/C21H20FN5O2S/c1-14-18(19(28)24-12-16-3-2-8-23-11-16)30-20(25-14)27-10-9-26(21(27)29)13-15-4-6-17(22)7-5-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,28)
PDB

KEGG

UniProtKB/SwissProt

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CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6n/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: 520-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50445795
PNG
(CHEMBL3104818)
Show SMILES Cc1nc(sc1C(=O)NCc1cccnc1)N1CCN(Cc2ccc(F)cc2)C1=O
Show InChI InChI=1S/C21H20FN5O2S/c1-14-18(19(28)24-12-16-3-2-8-23-11-16)30-20(25-14)27-10-9-26(21(27)29)13-15-4-6-17(22)7-5-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,28)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate


Bioorg Med Chem Lett 24: 520-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS
More data for this
Ligand-Target Pair