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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Thioredoxin reductase 3' AND taxid = 9606   
Target
(Institution)
LigandTarget
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)
BDBM50179991
PNG
(CHEMBL3814977)
Show SMILES C[C@@H]1CO[C@@H]2C3=C([C@H]4OC(=O)[C@@H]5CC[C@H]6C1CC[C@@]26[C@@H]45)C(=O)C=CC3=O
Show InChI InChI=1/C21H22O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h4-5,9-12,17-19H,2-3,6-8H2,1H3/t9-,10?,11-,12+,17-,18-,19-,21-/s2
PDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PubMed
280n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Irreversible inhibition of thioredoxin reductase (unknown origin)


Bioorg Med Chem 24: 3565-70 (2016)

More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens)
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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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)

More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens)
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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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)

More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens)
BDBM50384998
PNG
(XANTHOHUMOL)
Show SMILES COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c1ccc(O)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 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars

AffyNet 
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)

More data for this
Ligand-Target Pair