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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 491.2
BDBM50364011

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))
BDBM50364011
PNG
(CHEMBL1950396)
Show SMILES OC(=O)c1cncc(c1)-c1ccc(nn1)N1CCC(CC1)Oc1cc(F)c(F)cc1Br
Show InChI InChI=1S/C21H17BrF2N4O3/c22-15-8-16(23)17(24)9-19(15)31-14-3-5-28(6-4-14)20-2-1-18(26-27-20)12-7-13(21(29)30)11-25-10-12/h1-2,7-11,14H,3-6H2,(H,29,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat SCD1


Bioorg Med Chem Lett 21: 7281-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.040
BindingDB Entry DOI: 10.7270/Q2G44QQZ
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50364011
PNG
(CHEMBL1950396)
Show SMILES OC(=O)c1cncc(c1)-c1ccc(nn1)N1CCC(CC1)Oc1cc(F)c(F)cc1Br
Show InChI InChI=1S/C21H17BrF2N4O3/c22-15-8-16(23)17(24)9-19(15)31-14-3-5-28(6-4-14)20-2-1-18(26-27-20)12-7-13(21(29)30)11-25-10-12/h1-2,7-11,14H,3-6H2,(H,29,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 563n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis


Bioorg Med Chem Lett 21: 7281-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.040
BindingDB Entry DOI: 10.7270/Q2G44QQZ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50364011
PNG
(CHEMBL1950396)
Show SMILES OC(=O)c1cncc(c1)-c1ccc(nn1)N1CCC(CC1)Oc1cc(F)c(F)cc1Br
Show InChI InChI=1S/C21H17BrF2N4O3/c22-15-8-16(23)17(24)9-19(15)31-14-3-5-28(6-4-14)20-2-1-18(26-27-20)12-7-13(21(29)30)11-25-10-12/h1-2,7-11,14H,3-6H2,(H,29,30)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.26E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid


Bioorg Med Chem Lett 21: 7281-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.040
BindingDB Entry DOI: 10.7270/Q2G44QQZ
More data for this
Ligand-Target Pair