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PubMed code 25629304

Compile data set for download or QSAR
Found 3 hits of Enzyme Inhibition Constant Data   
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
Thioredoxin reductase 3


(Homo sapiens (Human))
BDBM50076184
PNG
(CHEMBL32856)
Show SMILES COc1cc(OC)c(C(=O)\C=C\c2cccc(c2)[N+]([O-])=O)c(OC)c1
Show InChI InChI=1S/C18H17NO6/c1-23-14-10-16(24-2)18(17(11-14)25-3)15(20)8-7-12-5-4-6-13(9-12)19(21)22/h4-11H,1-3H3/b8-7+
PDB

KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Inhibition of TrxR in human HeLa cells assessed as depletion of cellular thiol after 48 hrs


J Med Chem 58: 1795-805 (2015)


Article DOI: 10.1021/jm5016507
BindingDB Entry DOI: 10.7270/Q2KS6T75
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))
BDBM50076184
PNG
(CHEMBL32856)
Show SMILES COc1cc(OC)c(C(=O)\C=C\c2cccc(c2)[N+]([O-])=O)c(OC)c1
Show InChI InChI=1S/C18H17NO6/c1-23-14-10-16(24-2)18(17(11-14)25-3)15(20)8-7-12-5-4-6-13(9-12)19(21)22/h4-11H,1-3H3/b8-7+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.28E+4n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
In vitro inhibition of NADPH-reduced TrxR (unknown origin) after 2 hrs incubation by microplate reader


J Med Chem 58: 1795-805 (2015)


Article DOI: 10.1021/jm5016507
BindingDB Entry DOI: 10.7270/Q2KS6T75
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))
BDBM50384998
PNG
(CVD-0019905 | XANTHOHUMOL)
Show SMILES [#6]-[#8]-c1cc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c(-[#8])c1-[#6](=O)\[#6]=[#6]\c1ccc(-[#8])cc1
Show InChI InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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MCE
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Inhibition of TrxR in human HeLa cells assessed as depletion of cellular thiol after 48 hrs


J Med Chem 58: 1795-805 (2015)


Article DOI: 10.1021/jm5016507
BindingDB Entry DOI: 10.7270/Q2KS6T75
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%