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PubMed code 25078315

Compile data set for download or QSAR
Found 7 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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50100516
PNG
(CHEMBL3326315)
Show SMILES Oc1ccc(NS(=O)(=O)c2cc(c3cccc4C(=O)Sc2c34)S(=O)(=O)Nc2ccc(O)cc2)cc1
Show InChI InChI=1S/C23H16N2O7S3/c26-15-8-4-13(5-9-15)24-34(29,30)19-12-20(35(31,32)25-14-6-10-16(27)11-7-14)22-21-17(19)2-1-3-18(21)23(28)33-22/h1-12,24-27H
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Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha in HEK293T cells transfected with plasmid hRluc/TK/ luc2P/NF-kBRE/Hygro plasmid after 12 hrs by Dual-glo luciferase assay syst...


Eur J Med Chem 85: 119-26 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.091
BindingDB Entry DOI: 10.7270/Q2K9398F
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50373071
PNG
(CHEMBL255489)
Show SMILES CN(CCN(C)Cc1coc2cc(C)c(C)cc2c1=O)Cc1cn(-c2cccc(c2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3
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MCE
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Article
PubMed
n/an/a 2.03E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha in HEK293T cells transfected with plasmid hRluc/TK/ luc2P/NF-kBRE/Hygro plasmid after 12 hrs by Dual-glo luciferase assay syst...


Eur J Med Chem 85: 119-26 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.091
BindingDB Entry DOI: 10.7270/Q2K9398F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50100516
PNG
(CHEMBL3326315)
Show SMILES Oc1ccc(NS(=O)(=O)c2cc(c3cccc4C(=O)Sc2c34)S(=O)(=O)Nc2ccc(O)cc2)cc1
Show InChI InChI=1S/C23H16N2O7S3/c26-15-8-4-13(5-9-15)24-34(29,30)19-12-20(35(31,32)25-14-6-10-16(27)11-7-14)22-21-17(19)2-1-3-18(21)23(28)33-22/h1-12,24-27H
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PubMed
n/an/a 2.53E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha (unknown origin) assessed as IkappaB-alpha phosphorylation in Hela cells after 15 mins by ELISA


Eur J Med Chem 85: 119-26 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.091
BindingDB Entry DOI: 10.7270/Q2K9398F
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50100515
PNG
(CHEMBL3326305)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc3NC(=O)c4cccc2c34)cc1Cl
Show InChI InChI=1S/C17H11ClN2O4S/c18-12-8-9(4-6-14(12)21)20-25(23,24)15-7-5-13-16-10(15)2-1-3-11(16)17(22)19-13/h1-8,20-21H,(H,19,22)
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Article
PubMed
n/an/a 4.23E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha in HEK293T cells transfected with plasmid hRluc/TK/ luc2P/NF-kBRE/Hygro plasmid after 12 hrs by Dual-glo luciferase assay syst...


Eur J Med Chem 85: 119-26 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.091
BindingDB Entry DOI: 10.7270/Q2K9398F
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50100515
PNG
(CHEMBL3326305)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc3NC(=O)c4cccc2c34)cc1Cl
Show InChI InChI=1S/C17H11ClN2O4S/c18-12-8-9(4-6-14(12)21)20-25(23,24)15-7-5-13-16-10(15)2-1-3-11(16)17(22)19-13/h1-8,20-21H,(H,19,22)
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PubMed
n/an/a 4.57E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha (unknown origin) assessed as IkappaB-alpha phosphorylation in Hela cells after 15 mins by ELISA


Eur J Med Chem 85: 119-26 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.091
BindingDB Entry DOI: 10.7270/Q2K9398F
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50100517
PNG
(CHEMBL3356478)
Show SMILES Oc1c(Cl)cc(NS(=O)(=O)c2ccc3ccccc3c2)cc1Cl
Show InChI InChI=1S/C16H11Cl2NO3S/c17-14-8-12(9-15(18)16(14)20)19-23(21,22)13-6-5-10-3-1-2-4-11(10)7-13/h1-9,19-20H
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha in HEK293T cells transfected with plasmid hRluc/TK/ luc2P/NF-kBRE/Hygro plasmid after 12 hrs by Dual-glo luciferase assay syst...


Eur J Med Chem 85: 119-26 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.091
BindingDB Entry DOI: 10.7270/Q2K9398F
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50047362
PNG
(CHEMBL3314616)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1Cl
Show InChI InChI=1S/C12H9ClFNO3S/c13-11-7-9(3-6-12(11)16)15-19(17,18)10-4-1-8(14)2-5-10/h1-7,15-16H
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha in HEK293T cells transfected with plasmid hRluc/TK/ luc2P/NF-kBRE/Hygro plasmid after 12 hrs by Dual-glo luciferase assay syst...


Eur J Med Chem 85: 119-26 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.091
BindingDB Entry DOI: 10.7270/Q2K9398F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%