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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 389.4
BDBM50443714

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))
BDBM50443714
PNG
(CHEMBL3093876 | US9238658, 15)
Show SMILES NC(=O)c1cnc(NC(=O)N2CCC(CC2)N2CCc3ccc(F)cc23)s1
Show InChI InChI=1S/C18H20FN5O2S/c19-12-2-1-11-3-8-24(14(11)9-12)13-4-6-23(7-5-13)18(26)22-17-21-10-15(27-17)16(20)25/h1-2,9-10,13H,3-8H2,(H2,20,25)(H,21,22,26)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 22n/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))
BDBM50443714
PNG
(CHEMBL3093876 | US9238658, 15)
Show SMILES NC(=O)c1cnc(NC(=O)N2CCC(CC2)N2CCc3ccc(F)cc23)s1
Show InChI InChI=1S/C18H20FN5O2S/c19-12-2-1-11-3-8-24(14(11)9-12)13-4-6-23(7-5-13)18(26)22-17-21-10-15(27-17)16(20)25/h1-2,9-10,13H,3-8H2,(H2,20,25)(H,21,22,26)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 22n/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