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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 394.5
BDBM50448661

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))
BDBM50448661
PNG
(CHEMBL3127652)
Show SMILES Cc1ccc(s1)-c1ccc(nn1)N1CCC(CC1)N1CCc2ccc(F)cc12
Show InChI InChI=1S/C22H23FN4S/c1-15-2-6-21(28-15)19-5-7-22(25-24-19)26-11-9-18(10-12-26)27-13-8-16-3-4-17(23)14-20(16)27/h2-7,14,18H,8-13H2,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis


Bioorg Med Chem Lett 24: 1437-41 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.075
BindingDB Entry DOI: 10.7270/Q26M38BM
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50448661
PNG
(CHEMBL3127652)
Show SMILES Cc1ccc(s1)-c1ccc(nn1)N1CCC(CC1)N1CCc2ccc(F)cc12
Show InChI InChI=1S/C22H23FN4S/c1-15-2-6-21(28-15)19-5-7-22(25-24-19)26-11-9-18(10-12-26)27-13-8-16-3-4-17(23)14-20(16)27/h2-7,14,18H,8-13H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 121n/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


Bioorg Med Chem Lett 24: 1437-41 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.075
BindingDB Entry DOI: 10.7270/Q26M38BM
More data for this
Ligand-Target Pair