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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 506.4
BDBM50429974

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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))
BDBM50429974
PNG
(CHEMBL2334642)
Show SMILES FC(F)(F)c1ccccc1C(=O)c1ccc(cc1)-c1nc2ccc(cc2[nH]1)C(=O)NCc1nccs1
Show InChI InChI=1S/C26H17F3N4O2S/c27-26(28,29)19-4-2-1-3-18(19)23(34)15-5-7-16(8-6-15)24-32-20-10-9-17(13-21(20)33-24)25(35)31-14-22-30-11-12-36-22/h1-13H,14H2,(H,31,35)(H,32,33)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 78n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured af...


Bioorg Med Chem Lett 23: 1817-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.030
BindingDB Entry DOI: 10.7270/Q2251KJJ
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50429974
PNG
(CHEMBL2334642)
Show SMILES FC(F)(F)c1ccccc1C(=O)c1ccc(cc1)-c1nc2ccc(cc2[nH]1)C(=O)NCc1nccs1
Show InChI InChI=1S/C26H17F3N4O2S/c27-26(28,29)19-4-2-1-3-18(19)23(34)15-5-7-16(8-6-15)24-32-20-10-9-17(13-21(20)33-24)25(35)31-14-22-30-11-12-36-22/h1-13H,14H2,(H,31,35)(H,32,33)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 104n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in rat H42E cells


Bioorg Med Chem Lett 23: 1817-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.030
BindingDB Entry DOI: 10.7270/Q2251KJJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50429974
PNG
(CHEMBL2334642)
Show SMILES FC(F)(F)c1ccccc1C(=O)c1ccc(cc1)-c1nc2ccc(cc2[nH]1)C(=O)NCc1nccs1
Show InChI InChI=1S/C26H17F3N4O2S/c27-26(28,29)19-4-2-1-3-18(19)23(34)15-5-7-16(8-6-15)24-32-20-10-9-17(13-21(20)33-24)25(35)31-14-22-30-11-12-36-22/h1-13H,14H2,(H,31,35)(H,32,33)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 179n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells


Bioorg Med Chem Lett 23: 1817-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.030
BindingDB Entry DOI: 10.7270/Q2251KJJ
More data for this
Ligand-Target Pair