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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 423.8
BDBM50362587

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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


(Mus musculus)
BDBM50362587
PNG
(CHEMBL1938875)
Show SMILES OC(=O)Cn1nnc(n1)-c1cnc(s1)N1CCN(CC1)c1cc(F)ccc1Cl
Show InChI InChI=1S/C16H15ClFN7O2S/c17-11-2-1-10(18)7-12(11)23-3-5-24(6-4-23)16-19-8-13(28-16)15-20-22-25(21-15)9-14(26)27/h1-2,7-8H,3-6,9H2,(H,26,27)
PDB

KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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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 mouse SCD-1


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))
BDBM50362587
PNG
(CHEMBL1938875)
Show SMILES OC(=O)Cn1nnc(n1)-c1cnc(s1)N1CCN(CC1)c1cc(F)ccc1Cl
Show InChI InChI=1S/C16H15ClFN7O2S/c17-11-2-1-10(18)7-12(11)23-3-5-24(6-4-23)16-19-8-13(28-16)15-20-22-25(21-15)9-14(26)27/h1-2,7-8H,3-6,9H2,(H,26,27)
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 28n/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))
BDBM50362587
PNG
(CHEMBL1938875)
Show SMILES OC(=O)Cn1nnc(n1)-c1cnc(s1)N1CCN(CC1)c1cc(F)ccc1Cl
Show InChI InChI=1S/C16H15ClFN7O2S/c17-11-2-1-10(18)7-12(11)23-3-5-24(6-4-23)16-19-8-13(28-16)15-20-22-25(21-15)9-14(26)27/h1-2,7-8H,3-6,9H2,(H,26,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 134n/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))
BDBM50362587
PNG
(CHEMBL1938875)
Show SMILES OC(=O)Cn1nnc(n1)-c1cnc(s1)N1CCN(CC1)c1cc(F)ccc1Cl
Show InChI InChI=1S/C16H15ClFN7O2S/c17-11-2-1-10(18)7-12(11)23-3-5-24(6-4-23)16-19-8-13(28-16)15-20-22-25(21-15)9-14(26)27/h1-2,7-8H,3-6,9H2,(H,26,27)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 4.20E+3n/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