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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 539.9
BDBM50429973

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))
BDBM50429973
PNG
(CHEMBL2334643)
Show SMILES FC(F)(F)c1ccccc1C(=O)c1ccc(cc1)-c1nc2ccc(cc2[nH]1)C(=O)NCc1ccc(Cl)s1
Show InChI InChI=1S/C27H17ClF3N3O2S/c28-23-12-10-18(37-23)14-32-26(36)17-9-11-21-22(13-17)34-25(33-21)16-7-5-15(6-8-16)24(35)19-3-1-2-4-20(19)27(29,30)31/h1-13H,14H2,(H,32,36)(H,33,34)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 136n/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
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50429973
PNG
(CHEMBL2334643)
Show SMILES FC(F)(F)c1ccccc1C(=O)c1ccc(cc1)-c1nc2ccc(cc2[nH]1)C(=O)NCc1ccc(Cl)s1
Show InChI InChI=1S/C27H17ClF3N3O2S/c28-23-12-10-18(37-23)14-32-26(36)17-9-11-21-22(13-17)34-25(33-21)16-7-5-15(6-8-16)24(35)19-3-1-2-4-20(19)27(29,30)31/h1-13H,14H2,(H,32,36)(H,33,34)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 157n/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
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50429973
PNG
(CHEMBL2334643)
Show SMILES FC(F)(F)c1ccccc1C(=O)c1ccc(cc1)-c1nc2ccc(cc2[nH]1)C(=O)NCc1ccc(Cl)s1
Show InChI InChI=1S/C27H17ClF3N3O2S/c28-23-12-10-18(37-23)14-32-26(36)17-9-11-21-22(13-17)34-25(33-21)16-7-5-15(6-8-16)24(35)19-3-1-2-4-20(19)27(29,30)31/h1-13H,14H2,(H,32,36)(H,33,34)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 182n/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