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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 388.4
BDBM50200395

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
Neuraminidase


(Influenza A virus (strain A/Brevig Mission/1/1918 ...)
BDBM50200395
PNG
((R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthal...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]=[#6](-[#8]-[#6](=O)-[#6]C([#6])([#6])[#8])-c1cc(-[#8])c2c(-[#8])ccc(-[#8])c2c1-[#8] |w:4.3|
Show InChI InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-9,22-24,26-27H,10H2,1-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 4.05E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of recombinant influenza A virus H1N1 A/Bervig_Mission/1/18 sialidase activity using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid ...


Bioorg Med Chem 20: 1740-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.011
BindingDB Entry DOI: 10.7270/Q2GB24J0
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50200395
PNG
((R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthal...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]=[#6](-[#8]-[#6](=O)-[#6]C([#6])([#6])[#8])-c1cc(-[#8])c2c(-[#8])ccc(-[#8])c2c1-[#8] |w:4.3|
Show InChI InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-9,22-24,26-27H,10H2,1-4H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.70E+5n/an/an/an/an/an/a



National Research Laboratory of Lipid Metabolism and Atherosclerosis

Curated by ChEMBL


Assay Description
Inhibition of human ACAT2 expressed in Hi5 cells


Bioorg Med Chem Lett 17: 1112-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.024
BindingDB Entry DOI: 10.7270/Q2H70FFW
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50200395
PNG
((R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthal...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]=[#6](-[#8]-[#6](=O)-[#6]C([#6])([#6])[#8])-c1cc(-[#8])c2c(-[#8])ccc(-[#8])c2c1-[#8] |w:4.3|
Show InChI InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-9,22-24,26-27H,10H2,1-4H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.87E+5n/an/an/an/an/an/a



National Research Laboratory of Lipid Metabolism and Atherosclerosis

Curated by ChEMBL


Assay Description
Inhibition of human ACAT1 expressed in Hi5 cells


Bioorg Med Chem Lett 17: 1112-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.024
BindingDB Entry DOI: 10.7270/Q2H70FFW
More data for this
Ligand-Target Pair