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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 588.9
BDBM50356908

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))
BDBM50356908
PNG
(CHEMBL1915557)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)-c1cn(Cc2cc(Br)c(Br)c(Br)c2)nn1
Show InChI InChI=1S/C15H9Br3N8O3/c16-8-1-7(2-9(17)14(8)18)4-25-5-11(19-23-25)10-3-12(29-22-10)15-20-24-26(21-15)6-13(27)28/h1-3,5H,4,6H2,(H,27,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 21n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat SCD by rat microsomal assay


Bioorg Med Chem Lett 21: 6505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.073
BindingDB Entry DOI: 10.7270/Q2VQ332W
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50356908
PNG
(CHEMBL1915557)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)-c1cn(Cc2cc(Br)c(Br)c(Br)c2)nn1
Show InChI InChI=1S/C15H9Br3N8O3/c16-8-1-7(2-9(17)14(8)18)4-25-5-11(19-23-25)10-3-12(29-22-10)15-20-24-26(21-15)6-13(27)28/h1-3,5H,4,6H2,(H,27,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 212n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD in rat hepatocytes assessed as conversion of [14C]-stearic acid to [14C]-oleic acid preincubated for 15 mins measured after 1 hrs b...


Bioorg Med Chem Lett 21: 6505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.073
BindingDB Entry DOI: 10.7270/Q2VQ332W
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50356908
PNG
(CHEMBL1915557)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)-c1cn(Cc2cc(Br)c(Br)c(Br)c2)nn1
Show InChI InChI=1S/C15H9Br3N8O3/c16-8-1-7(2-9(17)14(8)18)4-25-5-11(19-23-25)10-3-12(29-22-10)15-20-24-26(21-15)6-13(27)28/h1-3,5H,4,6H2,(H,27,28)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3.77E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD in human HepG2 cells assessed as conversion of [1-(14)C]-stearic acid to (14)C-oleic acid


Bioorg Med Chem Lett 21: 6505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.073
BindingDB Entry DOI: 10.7270/Q2VQ332W
More data for this
Ligand-Target Pair