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PDB code 2AZ5

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 14 hits 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

  (148/148 = 100%)
(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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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

  (148/148 = 100%)
(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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n/an/an/a 1.30E+4n/an/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Binding affinity to TNF


Nature 450: 1001-1009 (2007)


Article DOI: 10.1038/nature06526
BindingDB Entry DOI: 10.7270/Q24Q7VTV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 1.18E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 10 % MeOH as solvent


Citation and Details

Article DOI: 10.1021/ml300380h
BindingDB Entry DOI: 10.7270/Q2W66N4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 9.77E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 5 % MeOH as solvent


Citation and Details

Article DOI: 10.1021/ml300380h
BindingDB Entry DOI: 10.7270/Q2W66N4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 8.30E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 2.5 % MeOH as solvent


Citation and Details

Article DOI: 10.1021/ml300380h
BindingDB Entry DOI: 10.7270/Q2W66N4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 5.36E+3n/an/an/a6.5n/a


TBA

Assay Description
Binding affinity to GST-tagged human TNF-alpha in 10 mM citrate-phosphate at pH 6.5 by fluorescence assay


Citation and Details

Article DOI: 10.1021/ml300380h
BindingDB Entry DOI: 10.7270/Q2W66N4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 5.36E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 5 % DMSO as solvent


Citation and Details

Article DOI: 10.1021/ml300380h
BindingDB Entry DOI: 10.7270/Q2W66N4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 8.44E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 10 % PEG3350 as solvent


Citation and Details

Article DOI: 10.1021/ml300380h
BindingDB Entry DOI: 10.7270/Q2W66N4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 5.75E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 2.5 % PEG3350 as solvent


Citation and Details

Article DOI: 10.1021/ml300380h
BindingDB Entry DOI: 10.7270/Q2W66N4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 7.51E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 2.5 % DMF as solvent


Citation and Details

Article DOI: 10.1021/ml300380h
BindingDB Entry DOI: 10.7270/Q2W66N4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 7.34E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 10 % DMSO as solvent


Citation and Details

Article DOI: 10.1021/ml300380h
BindingDB Entry DOI: 10.7270/Q2W66N4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 5.70E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 2.5 % DMSO as solvent


Citation and Details

Article DOI: 10.1021/ml300380h
BindingDB Entry DOI: 10.7270/Q2W66N4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 3n/an/an/an/an/a



The Second People's Hospital of Fujian Provinc

Curated by ChEMBL


Assay Description
Binding affinity to TNF-alpha (unknown origin)


Eur J Med Chem 83: 294-306 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.037
BindingDB Entry DOI: 10.7270/Q2NG4S7H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor

  (148/148 = 100%)
(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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n/an/an/a 6.18E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 5 % PEG3350 as solvent


Citation and Details

Article DOI: 10.1021/ml300380h
BindingDB Entry DOI: 10.7270/Q2W66N4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output