Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with Target = 'Tumor necrosis factor' and Ligand = 'BDBM50373071'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Janssen R&D LLC Curated by ChEMBL					Assay Description Binding affinity to human TNF-alpha soluble domain assessed as decrease in complex formation with human TNFR2 extracellular domain preincubated for 1...				J Med Chem 60: 3511-3517 (2017) Article DOI: 10.1021/acs.jmedchem.6b01836 BindingDB Entry DOI: 10.7270/Q24X5B23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Janssen R&D LLC Curated by ChEMBL					Assay Description Binding affinity to human TNF-alpha soluble domain assessed as decrease in complex formation with human TNFR1 extracellular domain preincubated for 1...				J Med Chem 60: 3511-3517 (2017) Article DOI: 10.1021/acs.jmedchem.6b01836 BindingDB Entry DOI: 10.7270/Q24X5B23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.03E+4	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Padmashri Vikhe Patil College of Arts Curated by ChEMBL					Assay Description Inhibition of TNF-alpha (unknown origin) binding to TNFR1 by ELISA				Bioorg Med Chem Lett 28: 24-30 (2018) Article DOI: 10.1016/j.bmcl.2017.11.026 BindingDB Entry DOI: 10.7270/Q2TQ6441
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of TNFR1 binding to human TNFalpha expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by ELISA				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127982 BindingDB Entry DOI: 10.7270/Q2X06BT5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	6.18E+3	n/a	n/a	n/a	n/a	n/a
The Centre for Research and Technology of Thessaly (CE.RE.TE.TH.) , 3rd km Karditsa-Mitropolis, Karditsa 43100, Greece. Curated by ChEMBL					Assay Description Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 5 % PEG3350 as solvent				ACS Med Chem Lett 4: 137-41 (2013) Article DOI: 10.1021/ml300380h BindingDB Entry DOI: 10.7270/Q2W66N4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	5.36E+3	n/a	n/a	n/a	n/a	n/a
The Centre for Research and Technology of Thessaly (CE.RE.TE.TH.) , 3rd km Karditsa-Mitropolis, Karditsa 43100, Greece. Curated by ChEMBL					Assay Description Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 5 % DMSO as solvent				ACS Med Chem Lett 4: 137-41 (2013) Article DOI: 10.1021/ml300380h BindingDB Entry DOI: 10.7270/Q2W66N4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	8.44E+3	n/a	n/a	n/a	n/a	n/a
The Centre for Research and Technology of Thessaly (CE.RE.TE.TH.) , 3rd km Karditsa-Mitropolis, Karditsa 43100, Greece. Curated by ChEMBL					Assay Description Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 10 % PEG3350 as solvent				ACS Med Chem Lett 4: 137-41 (2013) Article DOI: 10.1021/ml300380h BindingDB Entry DOI: 10.7270/Q2W66N4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	7.51E+3	n/a	n/a	n/a	n/a	n/a
The Centre for Research and Technology of Thessaly (CE.RE.TE.TH.) , 3rd km Karditsa-Mitropolis, Karditsa 43100, Greece. Curated by ChEMBL					Assay Description Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 2.5 % DMF as solvent				ACS Med Chem Lett 4: 137-41 (2013) Article DOI: 10.1021/ml300380h BindingDB Entry DOI: 10.7270/Q2W66N4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	7.34E+3	n/a	n/a	n/a	n/a	n/a
The Centre for Research and Technology of Thessaly (CE.RE.TE.TH.) , 3rd km Karditsa-Mitropolis, Karditsa 43100, Greece. Curated by ChEMBL					Assay Description Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 10 % DMSO as solvent				ACS Med Chem Lett 4: 137-41 (2013) Article DOI: 10.1021/ml300380h BindingDB Entry DOI: 10.7270/Q2W66N4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a
The Centre for Research and Technology of Thessaly (CE.RE.TE.TH.) , 3rd km Karditsa-Mitropolis, Karditsa 43100, Greece. Curated by ChEMBL					Assay Description Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 2.5 % DMSO as solvent				ACS Med Chem Lett 4: 137-41 (2013) Article DOI: 10.1021/ml300380h BindingDB Entry DOI: 10.7270/Q2W66N4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	5.36E+3	n/a	n/a	n/a	6.5	n/a
The Centre for Research and Technology of Thessaly (CE.RE.TE.TH.) , 3rd km Karditsa-Mitropolis, Karditsa 43100, Greece. Curated by ChEMBL					Assay Description Binding affinity to GST-tagged human TNF-alpha in 10 mM citrate-phosphate at pH 6.5 by fluorescence assay				ACS Med Chem Lett 4: 137-41 (2013) Article DOI: 10.1021/ml300380h BindingDB Entry DOI: 10.7270/Q2W66N4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	9.17E+4	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant TNFalpha (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by MST assay				J Med Chem 63: 8146-8156 (2020) Article DOI: 10.1021/acs.jmedchem.0c00377 BindingDB Entry DOI: 10.7270/Q2JQ14MX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	8.30E+3	n/a	n/a	n/a	n/a	n/a
The Centre for Research and Technology of Thessaly (CE.RE.TE.TH.) , 3rd km Karditsa-Mitropolis, Karditsa 43100, Greece. Curated by ChEMBL					Assay Description Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 2.5 % MeOH as solvent				ACS Med Chem Lett 4: 137-41 (2013) Article DOI: 10.1021/ml300380h BindingDB Entry DOI: 10.7270/Q2W66N4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	9.77E+3	n/a	n/a	n/a	n/a	n/a
The Centre for Research and Technology of Thessaly (CE.RE.TE.TH.) , 3rd km Karditsa-Mitropolis, Karditsa 43100, Greece. Curated by ChEMBL					Assay Description Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 5 % MeOH as solvent				ACS Med Chem Lett 4: 137-41 (2013) Article DOI: 10.1021/ml300380h BindingDB Entry DOI: 10.7270/Q2W66N4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	1.18E+4	n/a	n/a	n/a	n/a	n/a
The Centre for Research and Technology of Thessaly (CE.RE.TE.TH.) , 3rd km Karditsa-Mitropolis, Karditsa 43100, Greece. Curated by ChEMBL					Assay Description Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 10 % MeOH as solvent				ACS Med Chem Lett 4: 137-41 (2013) Article DOI: 10.1021/ml300380h BindingDB Entry DOI: 10.7270/Q2W66N4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	3.81	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50373071 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	5.75E+3	n/a	n/a	n/a	n/a	n/a
The Centre for Research and Technology of Thessaly (CE.RE.TE.TH.) , 3rd km Karditsa-Mitropolis, Karditsa 43100, Greece. Curated by ChEMBL					Assay Description Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 2.5 % PEG3350 as solvent				ACS Med Chem Lett 4: 137-41 (2013) Article DOI: 10.1021/ml300380h BindingDB Entry DOI: 10.7270/Q2W66N4P
					More data for this Ligand-Target Pair				3D Structure (crystal)