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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 401.5
BDBM50443713

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


(Rattus norvegicus (Rat))
BDBM50443713
PNG
(CHEMBL3093860 | US9238658, 36)
Show SMILES Fc1ccc2CCN(C3CCN(CC3)C(=O)Nc3nc4CCNCc4s3)c2c1
Show InChI InChI=1S/C20H24FN5OS/c21-14-2-1-13-4-10-26(17(13)11-14)15-5-8-25(9-6-15)20(27)24-19-23-16-3-7-22-12-18(16)28-19/h1-2,11,15,22H,3-10,12H2,(H,23,24,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 29n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443713
PNG
(CHEMBL3093860 | US9238658, 36)
Show SMILES Fc1ccc2CCN(C3CCN(CC3)C(=O)Nc3nc4CCNCc4s3)c2c1
Show InChI InChI=1S/C20H24FN5OS/c21-14-2-1-13-4-10-26(17(13)11-14)15-5-8-25(9-6-15)20(27)24-19-23-16-3-7-22-12-18(16)28-19/h1-2,11,15,22H,3-10,12H2,(H,23,24,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 29n/an/an/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
The SCD1 enzymatic assay was done in a volume of 50 uL using 10 ug of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reac...


US Patent US9238658 (2016)


BindingDB Entry DOI: 10.7270/Q2930S1D
More data for this
Ligand-Target Pair