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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
BDBM50304950

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)
BDBM50304950
PNG
(CHEMBL589404 | N-(2-(3-fluorophenyl)-2-hydroxyethy...)
Show SMILES Cc1ccccc1C(=O)C1CCN(CC1)c1ccc(nn1)C(=O)NCC(O)c1cccc(F)c1
Show InChI InChI=1S/C26H27FN4O3/c1-17-5-2-3-8-21(17)25(33)18-11-13-31(14-12-18)24-10-9-22(29-30-24)26(34)28-16-23(32)19-6-4-7-20(27)15-19/h2-10,15,18,23,32H,11-14,16H2,1H3,(H,28,34)
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Article
PubMed
n/an/a 5n/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))
BDBM50304950
PNG
(CHEMBL589404 | N-(2-(3-fluorophenyl)-2-hydroxyethy...)
Show SMILES Cc1ccccc1C(=O)C1CCN(CC1)c1ccc(nn1)C(=O)NCC(O)c1cccc(F)c1
Show InChI InChI=1S/C26H27FN4O3/c1-17-5-2-3-8-21(17)25(33)18-11-13-31(14-12-18)24-10-9-22(29-30-24)26(34)28-16-23(32)19-6-4-7-20(27)15-19/h2-10,15,18,23,32H,11-14,16H2,1H3,(H,28,34)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 6n/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))
BDBM50304950
PNG
(CHEMBL589404 | N-(2-(3-fluorophenyl)-2-hydroxyethy...)
Show SMILES Cc1ccccc1C(=O)C1CCN(CC1)c1ccc(nn1)C(=O)NCC(O)c1cccc(F)c1
Show InChI InChI=1S/C26H27FN4O3/c1-17-5-2-3-8-21(17)25(33)18-11-13-31(14-12-18)24-10-9-22(29-30-24)26(34)28-16-23(32)19-6-4-7-20(27)15-19/h2-10,15,18,23,32H,11-14,16H2,1H3,(H,28,34)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 11n/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