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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 449.8
BDBM50362584

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))
BDBM50362584
PNG
(CHEMBL1938872)
Show SMILES OC(=O)Cn1nnc(n1)-c1cnc(s1)N1CC2CN(CC2C1)c1cc(F)ccc1Cl
Show InChI InChI=1S/C18H17ClFN7O2S/c19-13-2-1-12(20)3-14(13)25-5-10-7-26(8-11(10)6-25)18-21-4-15(30-18)17-22-24-27(23-17)9-16(28)29/h1-4,10-11H,5-9H2,(H,28,29)
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Similars

Article
PubMed
n/an/a 34n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD-1 activity in rat liver microsomes assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting


Bioorg Med Chem Lett 22: 980-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.002
BindingDB Entry DOI: 10.7270/Q2833SHH
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50362584
PNG
(CHEMBL1938872)
Show SMILES OC(=O)Cn1nnc(n1)-c1cnc(s1)N1CC2CN(CC2C1)c1cc(F)ccc1Cl
Show InChI InChI=1S/C18H17ClFN7O2S/c19-13-2-1-12(20)3-14(13)25-5-10-7-26(8-11(10)6-25)18-21-4-15(30-18)17-22-24-27(23-17)9-16(28)29/h1-4,10-11H,5-9H2,(H,28,29)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 233n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD-1 activity in rat hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [1-14C] stearoyl CoA desa...


Bioorg Med Chem Lett 22: 980-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.002
BindingDB Entry DOI: 10.7270/Q2833SHH
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50362584
PNG
(CHEMBL1938872)
Show SMILES OC(=O)Cn1nnc(n1)-c1cnc(s1)N1CC2CN(CC2C1)c1cc(F)ccc1Cl
Show InChI InChI=1S/C18H17ClFN7O2S/c19-13-2-1-12(20)3-14(13)25-5-10-7-26(8-11(10)6-25)18-21-4-15(30-18)17-22-24-27(23-17)9-16(28)29/h1-4,10-11H,5-9H2,(H,28,29)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.54E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [1-14C] stearoyl CoA des...


Bioorg Med Chem Lett 22: 980-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.002
BindingDB Entry DOI: 10.7270/Q2833SHH
More data for this
Ligand-Target Pair