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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 479.9
BDBM50306124

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)
BDBM50306124
PNG
(6-(5-chlorospiro[chroman-2,4'-piperidine]-1'-yl)-N...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(Cl)cccc1O2)c1cccnc1
Show InChI InChI=1S/C25H26ClN5O3/c26-19-4-1-5-22-18(19)8-9-25(34-22)10-13-31(14-11-25)23-7-6-20(29-30-23)24(33)28-16-21(32)17-3-2-12-27-15-17/h1-7,12,15,21,32H,8-11,13-14,16H2,(H,28,33)
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Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50306124
PNG
(6-(5-chlorospiro[chroman-2,4'-piperidine]-1'-yl)-N...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(Cl)cccc1O2)c1cccnc1
Show InChI InChI=1S/C25H26ClN5O3/c26-19-4-1-5-22-18(19)8-9-25(34-22)10-13-31(14-11-25)23-7-6-20(29-30-23)24(33)28-16-21(32)17-3-2-12-27-15-17/h1-7,12,15,21,32H,8-11,13-14,16H2,(H,28,33)
PDB

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antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50306124
PNG
(6-(5-chlorospiro[chroman-2,4'-piperidine]-1'-yl)-N...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(Cl)cccc1O2)c1cccnc1
Show InChI InChI=1S/C25H26ClN5O3/c26-19-4-1-5-22-18(19)8-9-25(34-22)10-13-31(14-11-25)23-7-6-20(29-30-23)24(33)28-16-21(32)17-3-2-12-27-15-17/h1-7,12,15,21,32H,8-11,13-14,16H2,(H,28,33)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair