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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 462.5
BDBM50304949

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


(Mus musculus)
BDBM50304949
PNG
(CHEMBL591563 | N-(2-(2-fluorophenyl)-2-hydroxyethy...)
Show SMILES Cc1ccccc1C(=O)C1CCN(CC1)c1ccc(nn1)C(=O)NCC(O)c1ccccc1F
Show InChI InChI=1S/C26H27FN4O3/c1-17-6-2-3-7-19(17)25(33)18-12-14-31(15-13-18)24-11-10-22(29-30-24)26(34)28-16-23(32)20-8-4-5-9-21(20)27/h2-11,18,23,32H,12-16H2,1H3,(H,28,34)
PDB

KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins


Bioorg Med Chem Lett 20: 341-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.101
BindingDB Entry DOI: 10.7270/Q23X86R7
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50304949
PNG
(CHEMBL591563 | N-(2-(2-fluorophenyl)-2-hydroxyethy...)
Show SMILES Cc1ccccc1C(=O)C1CCN(CC1)c1ccc(nn1)C(=O)NCC(O)c1ccccc1F
Show InChI InChI=1S/C26H27FN4O3/c1-17-6-2-3-7-19(17)25(33)18-12-14-31(15-13-18)24-11-10-22(29-30-24)26(34)28-16-23(32)20-8-4-5-9-21(20)27/h2-11,18,23,32H,12-16H2,1H3,(H,28,34)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Scd1 in human HEK-293A cell microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 ...


Bioorg Med Chem Lett 20: 341-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.101
BindingDB Entry DOI: 10.7270/Q23X86R7
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50304949
PNG
(CHEMBL591563 | N-(2-(2-fluorophenyl)-2-hydroxyethy...)
Show SMILES Cc1ccccc1C(=O)C1CCN(CC1)c1ccc(nn1)C(=O)NCC(O)c1ccccc1F
Show InChI InChI=1S/C26H27FN4O3/c1-17-6-2-3-7-19(17)25(33)18-12-14-31(15-13-18)24-11-10-22(29-30-24)26(34)28-16-23(32)20-8-4-5-9-21(20)27/h2-11,18,23,32H,12-16H2,1H3,(H,28,34)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human Scd1 expressed in HEK-293A cells assessed as conversion of [14C]stearate to [14C]oleate pretreated for 30 mins measured after 4 h...


Bioorg Med Chem Lett 20: 341-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.101
BindingDB Entry DOI: 10.7270/Q23X86R7
More data for this
Ligand-Target Pair