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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 463.9
BDBM50362591

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))
BDBM50362591
PNG
(CHEMBL1938879)
Show SMILES OC(=O)Cn1nnc(n1)-c1cnc(s1)N1CCC2(CN(C2)c2cc(F)ccc2Cl)CC1
Show InChI InChI=1S/C19H19ClFN7O2S/c20-13-2-1-12(21)7-14(13)27-10-19(11-27)3-5-26(6-4-19)18-22-8-15(31-18)17-23-25-28(24-17)9-16(29)30/h1-2,7-8H,3-6,9-11H2,(H,29,30)
PDB

UniProtKB/SwissProt

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Article
PubMed
n/an/a 36n/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))
BDBM50362591
PNG
(CHEMBL1938879)
Show SMILES OC(=O)Cn1nnc(n1)-c1cnc(s1)N1CCC2(CN(C2)c2cc(F)ccc2Cl)CC1
Show InChI InChI=1S/C19H19ClFN7O2S/c20-13-2-1-12(21)7-14(13)27-10-19(11-27)3-5-26(6-4-19)18-22-8-15(31-18)17-23-25-28(24-17)9-16(29)30/h1-2,7-8H,3-6,9-11H2,(H,29,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 438n/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))
BDBM50362591
PNG
(CHEMBL1938879)
Show SMILES OC(=O)Cn1nnc(n1)-c1cnc(s1)N1CCC2(CN(C2)c2cc(F)ccc2Cl)CC1
Show InChI InChI=1S/C19H19ClFN7O2S/c20-13-2-1-12(21)7-14(13)27-10-19(11-27)3-5-26(6-4-19)18-22-8-15(31-18)17-23-25-28(24-17)9-16(29)30/h1-2,7-8H,3-6,9-11H2,(H,29,30)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+5n/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