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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 454.3
BDBM50259088

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))
BDBM50259088
PNG
(CHEMBL466313 | benzyl 3-(3,4-dichlorobenzyl)-4-oxo...)
Show SMILES Clc1ccc(Cn2cnc3ccc(NC(=O)OCc4ccccc4)cc3c2=O)cc1Cl
Show InChI InChI=1S/C23H17Cl2N3O3/c24-19-8-6-16(10-20(19)25)12-28-14-26-21-9-7-17(11-18(21)22(28)29)27-23(30)31-13-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,27,30)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 193n/an/an/an/an/an/a



CV Therapeutics, Inc

Curated by ChEMBL


Assay Description
Inhibition of delta(9)-desaturase from human HepG2 cells


Bioorg Med Chem Lett 19: 3050-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.004
BindingDB Entry DOI: 10.7270/Q2W095TX
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50259088
PNG
(CHEMBL466313 | benzyl 3-(3,4-dichlorobenzyl)-4-oxo...)
Show SMILES Clc1ccc(Cn2cnc3ccc(NC(=O)OCc4ccccc4)cc3c2=O)cc1Cl
Show InChI InChI=1S/C23H17Cl2N3O3/c24-19-8-6-16(10-20(19)25)12-28-14-26-21-9-7-17(11-18(21)22(28)29)27-23(30)31-13-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,27,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 251n/an/an/an/an/an/a



CV Therapeutics, Inc

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal delta(9)-desaturase


Bioorg Med Chem Lett 19: 3050-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.004
BindingDB Entry DOI: 10.7270/Q2W095TX
More data for this
Ligand-Target Pair