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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 459.2
BDBM50364039

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))
BDBM50364039
PNG
(CHEMBL1950549)
Show SMILES OC(=O)Cn1nnc(n1)-c1nnc(OCCCOc2cc(F)ccc2Br)s1
Show InChI InChI=1S/C14H12BrFN6O4S/c15-9-3-2-8(16)6-10(9)25-4-1-5-26-14-19-18-13(27-14)12-17-21-22(20-12)7-11(23)24/h2-3,6H,1,4-5,7H2,(H,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 26n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat liver microsome SCD1


Bioorg Med Chem Lett 22: 623-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.070
BindingDB Entry DOI: 10.7270/Q26M379R
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50364039
PNG
(CHEMBL1950549)
Show SMILES OC(=O)Cn1nnc(n1)-c1nnc(OCCCOc2cc(F)ccc2Br)s1
Show InChI InChI=1S/C14H12BrFN6O4S/c15-9-3-2-8(16)6-10(9)25-4-1-5-26-14-19-18-13(27-14)12-17-21-22(20-12)7-11(23)24/h2-3,6H,1,4-5,7H2,(H,23,24)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>6.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in OATP-deficient human HepG2 cells by whole cell assay


Bioorg Med Chem Lett 22: 623-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.070
BindingDB Entry DOI: 10.7270/Q26M379R
More data for this
Ligand-Target Pair