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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 419.4
BDBM50298903

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
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50298903
PNG
(1-(2-(3-methyl-2-oxo-7-(3-(trifluoromethyl)benzyla...)
Show SMILES Cc1nc2ccc(NCc3cccc(c3)C(F)(F)F)cc2n(CCNC(N)=O)c1=O
Show InChI InChI=1S/C20H20F3N5O2/c1-12-18(29)28(8-7-25-19(24)30)17-10-15(5-6-16(17)27-12)26-11-13-3-2-4-14(9-13)20(21,22)23/h2-6,9-10,26H,7-8,11H2,1H3,(H3,24,25,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of stearoyl-CoA delta9 desaturase in rat microsome


Bioorg Med Chem Lett 19: 4070-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.017
BindingDB Entry DOI: 10.7270/Q2959HN8
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50298903
PNG
(1-(2-(3-methyl-2-oxo-7-(3-(trifluoromethyl)benzyla...)
Show SMILES Cc1nc2ccc(NCc3cccc(c3)C(F)(F)F)cc2n(CCNC(N)=O)c1=O
Show InChI InChI=1S/C20H20F3N5O2/c1-12-18(29)28(8-7-25-19(24)30)17-10-15(5-6-16(17)27-12)26-11-13-3-2-4-14(9-13)20(21,22)23/h2-6,9-10,26H,7-8,11H2,1H3,(H3,24,25,30)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells


Bioorg Med Chem Lett 19: 4070-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.017
BindingDB Entry DOI: 10.7270/Q2959HN8
More data for this
Ligand-Target Pair