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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 405.4
BDBM50448653

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))
BDBM50448653
PNG
(CHEMBL3127535)
Show SMILES OCc1ccc(cn1)-c1ccc(nn1)N1CCC(CC1)N1CCc2ccc(F)cc12
Show InChI InChI=1S/C23H24FN5O/c24-18-3-1-16-7-12-29(22(16)13-18)20-8-10-28(11-9-20)23-6-5-21(26-27-23)17-2-4-19(15-30)25-14-17/h1-6,13-14,20,30H,7-12,15H2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.5n/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))
BDBM50448653
PNG
(CHEMBL3127535)
Show SMILES OCc1ccc(cn1)-c1ccc(nn1)N1CCC(CC1)N1CCc2ccc(F)cc12
Show InChI InChI=1S/C23H24FN5O/c24-18-3-1-16-7-12-29(22(16)13-18)20-8-10-28(11-9-20)23-6-5-21(26-27-23)17-2-4-19(15-30)25-14-17/h1-6,13-14,20,30H,7-12,15H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9n/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