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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 443.4
BDBM50448652

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))
BDBM50448652
PNG
(CHEMBL3127536)
Show SMILES Fc1ccc2CCN(C3CCN(CC3)c3ccc(nn3)-c3ccc(nc3)C(F)(F)F)c2c1
Show InChI InChI=1S/C23H21F4N5/c24-17-3-1-15-7-12-32(20(15)13-17)18-8-10-31(11-9-18)22-6-4-19(29-30-22)16-2-5-21(28-14-16)23(25,26)27/h1-6,13-14,18H,7-12H2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14n/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))
BDBM50448652
PNG
(CHEMBL3127536)
Show SMILES Fc1ccc2CCN(C3CCN(CC3)c3ccc(nn3)-c3ccc(nc3)C(F)(F)F)c2c1
Show InChI InChI=1S/C23H21F4N5/c24-17-3-1-15-7-12-32(20(15)13-17)18-8-10-31(11-9-18)22-6-4-19(29-30-22)16-2-5-21(28-14-16)23(25,26)27/h1-6,13-14,18H,7-12H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/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