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Compile Data Set for Download or QSAR

Found 46 hits of kd data for polymerid = 5625   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50566086
PNG
(CHEMBL4793441)
Show SMILES C[C@@H]1CN(CCN1C(=O)CO)c1ncc(cn1)-c1ccc2C(=O)C(C)(C)N(Cc3ccccc3OC(F)F)c2c1 |r|
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n/an/an/a 1.30n/an/an/an/an/a


TBA

Assay Description
Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01280
BindingDB Entry DOI: 10.7270/Q2DZ0D2V
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50566082
PNG
(CHEMBL4779359)
Show SMILES CN1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(cc3)-c3cccc4ccncc34)c2)CC1
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n/an/an/a 2.40n/an/an/an/an/a


TBA

Assay Description
Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01280
BindingDB Entry DOI: 10.7270/Q2DZ0D2V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50359044
PNG
(CHEMBL1922178)
Show SMILES C[C@H](CC(=O)CC(C)C(O)=O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O |r,c:17|
Show InChI InChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-22,27,36H,9-14H2,1-8H3,(H,39,40)/t15-,16?,19-,21+,22+,27-,30+,31+,32+/m1/s1
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n/an/an/a 2.45n/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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50021403
PNG
(Ganoderic Acid F)
Show SMILES [H][C@@]1(CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CC(=O)CC(C)C(O)=O |r,c:7|
Show InChI InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21,27H,9-14H2,1-8H3,(H,39,40)/t15-,16?,19-,21+,27-,30+,31+,32+/m1/s1
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n/an/an/a 2.69n/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
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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n/an/an/a 3.81n/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


(Homo sapiens (Human))
BDBM50566088
PNG
(CHEMBL4793924)
Show SMILES [H][C@]12CNC(=O)N1CCN(C2)c1ncc(cn1)-c1ccc2C(=O)C(C)(C)N(Cc3cccnc3C#N)c2c1 |r|
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n/an/an/a 6.80n/an/an/an/an/a


TBA

Assay Description
Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01280
BindingDB Entry DOI: 10.7270/Q2DZ0D2V
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50566087
PNG
(CHEMBL4787790)
Show SMILES C[C@@H]1CN(CCN1C(=O)CO)c1ncc(cn1)-c1ccc2C(=O)C(C)(C)N(Cc3cccnc3C#N)c2c1 |r|
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n/an/an/a 7.30n/an/an/an/an/a


TBA

Assay Description
Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01280
BindingDB Entry DOI: 10.7270/Q2DZ0D2V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50359040
PNG
(CHEMBL1922174)
Show SMILES C[C@H](CC(=O)C[C@@H](C)C(O)=O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O |r,c:17|
Show InChI InChI=1S/C30H46O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21-23,32,34-35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,22+,23+,28+,29-,30+/m1/s1
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n/an/an/a 8n/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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50359037
PNG
(CHEMBL602899)
Show SMILES C[C@H](CC(=O)C[C@@H](C)C(O)=O)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O |r,c:17,@:30|
Show InChI InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21-,23-,28+,29+,30+/m1/s1
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n/an/an/a 8n/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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50356915
PNG
(GANODERIC ACID B)
Show SMILES C[C@H](CC(=O)CC(C)C(O)=O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O |r,c:17|
Show InChI InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21-22,32,34H,8-14H2,1-7H3,(H,36,37)/t15-,16?,18-,19+,21+,22+,28+,29-,30+/m1/s1
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n/an/an/a 8n/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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50552392
PNG
(CHEMBL4743779)
Show SMILES Cc1ccc(C)c(Cn2c(nc3ccc(cc23)-c2cnn(C)c2)C(O)c2ccncc2)c1
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n/an/an/a 13n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human TNF measured after 2 hrs by surface plasmon resonance


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01608
BindingDB Entry DOI: 10.7270/Q25D8WHT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50021401
PNG
(CHEMBL3289609)
Show SMILES [H][C@@]12C[C@H](O)C3=C(C(=O)C[C@]4(C)[C@H](C[C@H](O)[C@@]34C)C(\C)=C/C(=O)CC(=C)C(O)=O)[C@@]1(C)CCC(=O)C2(C)C |r,t:5|
Show InChI InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,18-19,21,23,32,35H,2,8-9,11-14H2,1,3-7H3,(H,36,37)/b15-10-/t18-,19+,21+,23+,28+,29-,30+/m1/s1
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n/an/an/a 13n/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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50356920
PNG
(CHEMBL1915761)
Show SMILES [#6]-[#6@H](-[#6]-[#6]\[#6]=[#6](/[#6]-[#8])-[#6]-[#8])-[#6@H]1-[#6]-[#6][C@@]2([#6])[#6]-3=[#6]-[#6]-[#6@H]4C([#6])([#6])[#6](=O)-[#6]-[#6][C@]4([#6])[#6]-3=[#6]-[#6][C@]12[#6] |r,c:30,t:15|
Show InChI InChI=1S/C30H46O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25,31-32H,7-8,11-12,14-19H2,1-6H3/t20-,22-,25+,28-,29-,30+/m1/s1
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n/an/an/a 17n/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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50021402
PNG
(Ganoderic Acid D)
Show SMILES [H][C@@]1(CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])C[C@@H]3O)[C@H](C)CC(=O)CC(C)C(O)=O |r,c:7|
Show InChI InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,32H,8-14H2,1-7H3,(H,36,37)/t15-,16?,18-,19+,21+,28+,29-,30+/m1/s1
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n/an/an/a 19n/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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50566081
PNG
(CHEMBL4778232)
Show SMILES C(Cc1ccc(cc1)-c1cccc2ccncc12)Oc1ccccc1-c1cccc2ccncc12
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n/an/an/a 74n/an/an/an/an/a


TBA

Assay Description
Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01280
BindingDB Entry DOI: 10.7270/Q2DZ0D2V
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM228654
PNG
((E)-4-(2-(4-chloro-3-nitrophenyl)) (C87))
Show SMILES [O-][N+](=O)c1cc(N\N=C2\C(=O)N(N=C2c2ccccc2)c2nc(cs2)-c2ccccc2)ccc1Cl |c:12|
Show InChI InChI=1S/C24H15ClN6O3S/c25-18-12-11-17(13-20(18)31(33)34)27-28-22-21(16-9-5-2-6-10-16)29-30(23(22)32)24-26-19(14-35-24)15-7-3-1-4-8-15/h1-14,27H/b28-22+
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n/an/an/a 110n/an/an/a7.0n/a



Institute of Hematology and Blood Diseases Hospital, Chinese Academy of Medical Sciences and Peking Union Medical College



Assay Description
Surface plasmon resonance (SPR) assays were carried out on a BIAcore 3000 instrument (Biacore, Inc). Briefly, purified hTNFα was dissolved at 32...


J Biol Chem 289: 12457-66 (2014)


Article DOI: 10.1074/jbc.M113.521708
BindingDB Entry DOI: 10.7270/Q2J9658M
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50378582
PNG
(APIGETRIN | Apigenin 7-O-β-D-glucoside (8) | ...)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/an/a 200n/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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50241242
PNG
(2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen...)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/an/a 790n/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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50021397
PNG
(CHEMBL3289608)
Show SMILES COc1ccc(cc1O)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O |r|
Show InChI InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
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n/an/an/a 1.82E+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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50566080
PNG
(CHEMBL4783333)
Show SMILES N#CCc1ccc(cc1)-c1cccc2ccncc12
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n/an/an/a 2.70E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01280
BindingDB Entry DOI: 10.7270/Q2DZ0D2V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50545753
PNG
(CHEMBL4649816)
Show SMILES O=C1C[C@@H](CN1Cc1ccccc1)Nc1ncnc2[nH]cnc12 |r|
Show InChI InChI=1S/C16H16N6O/c23-13-6-12(8-22(13)7-11-4-2-1-3-5-11)21-16-14-15(18-9-17-14)19-10-20-16/h1-5,9-10,12H,6-8H2,(H2,17,18,19,20,21)/t12-/m0/s1
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n/an/an/a 4.26E+3n/an/an/an/an/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) assessed as Kd for TNF-alpha-TNFR1 binding at 10 u...


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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50575321
PNG
(CHEMBL4851618)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(O)=O |r|
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n/an/an/a 4.40E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to TNF (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01693
BindingDB Entry DOI: 10.7270/Q2H135TK
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50575304
PNG
(CHEMBL4877313)
Show SMILES OC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1 |r|
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n/an/an/a 5.10E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to TNF (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01693
BindingDB Entry DOI: 10.7270/Q2H135TK
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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n/an/an/a 5.36E+3n/an/an/a6.5n/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
3D Structure (crystal)
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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n/an/an/a 5.36E+3n/an/an/an/an/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
3D Structure (crystal)
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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n/an/an/a 5.70E+3n/an/an/an/an/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
3D Structure (crystal)
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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n/an/an/a 5.75E+3n/an/an/an/an/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
3D Structure (crystal)
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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n/an/an/a 6.18E+3n/an/an/an/an/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
3D Structure (crystal)
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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n/an/an/a 7.34E+3n/an/an/an/an/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
3D Structure (crystal)
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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n/an/an/a 7.51E+3n/an/an/an/an/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
3D Structure (crystal)
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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n/an/an/a 8.30E+3n/an/an/an/an/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
3D Structure (crystal)
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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n/an/an/a 8.44E+3n/an/an/an/an/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
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50103596
PNG
((E)-2-hydroxy-5-((4-(N-pyridin-2-ylsulfamoyl)-phen...)
Show SMILES OC(=O)c1cc(ccc1O)\N=N\c1ccc(cc1)S(=O)(=O)Nc1ccccn1
Show InChI InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
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n/an/an/a 9.00E+3n/an/an/a7.0n/a



Institute of Hematology and Blood Diseases Hospital, Chinese Academy of Medical Sciences and Peking Union Medical College



Assay Description
Surface plasmon resonance (SPR) assays were carried out on a BIAcore 3000 instrument (Biacore, Inc). Briefly, purified hTNFα was dissolved at 32...


J Biol Chem 289: 12457-66 (2014)


Article DOI: 10.1074/jbc.M113.521708
BindingDB Entry DOI: 10.7270/Q2J9658M
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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n/an/an/a 9.77E+3n/an/an/an/an/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
3D Structure (crystal)
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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n/an/an/a 1.18E+4n/an/an/an/an/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
3D Structure (crystal)
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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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


(Homo sapiens (Human))
BDBM50566085
PNG
(CHEMBL4779860)
Show SMILES CC1(C)N(Cc2ccccc2OC(F)F)c2ccccc2C1=O
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n/an/an/a 1.90E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01280
BindingDB Entry DOI: 10.7270/Q2DZ0D2V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50545753
PNG
(CHEMBL4649816)
Show SMILES O=C1C[C@@H](CN1Cc1ccccc1)Nc1ncnc2[nH]cnc12 |r|
Show InChI InChI=1S/C16H16N6O/c23-13-6-12(8-22(13)7-11-4-2-1-3-5-11)21-16-14-15(18-9-17-14)19-10-20-16/h1-5,9-10,12H,6-8H2,(H2,17,18,19,20,21)/t12-/m0/s1
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n/an/an/a 1.96E+4n/an/an/an/an/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) assessed as Kd for TNF-alpha-TNFR1 binding at 100 ...


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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM56191
PNG
(MLS000063267 | SMR000074865 | [1-(2,5-dimethylbenz...)
Show SMILES Cc1ccc(C)c(Cn2c(CO)nc3ccccc23)c1
Show InChI InChI=1S/C17H18N2O/c1-12-7-8-13(2)14(9-12)10-19-16-6-4-3-5-15(16)18-17(19)11-20/h3-9,20H,10-11H2,1-2H3
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n/an/an/a 2.20E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human TNF measured after 6 mins by surface plasmon resonance


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01608
BindingDB Entry DOI: 10.7270/Q25D8WHT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50566079
PNG
(CHEMBL4793685)
Show SMILES c1ccc(cc1)-c1cccc2ccncc12
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n/an/an/a 6.00E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01280
BindingDB Entry DOI: 10.7270/Q2DZ0D2V
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50545753
PNG
(CHEMBL4649816)
Show SMILES O=C1C[C@@H](CN1Cc1ccccc1)Nc1ncnc2[nH]cnc12 |r|
Show InChI InChI=1S/C16H16N6O/c23-13-6-12(8-22(13)7-11-4-2-1-3-5-11)21-16-14-15(18-9-17-14)19-10-20-16/h1-5,9-10,12H,6-8H2,(H2,17,18,19,20,21)/t12-/m0/s1
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n/an/an/a 8.21E+4n/an/an/an/an/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
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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n/an/an/a 9.17E+4n/an/an/an/an/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
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50525149
PNG
(CHEMBL4457006)
Show SMILES Cc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1
Show InChI InChI=1S/C28H31N3O/c1-20-10-8-11-21(2)27(20)31-28(32)26(29-17-9-14-22-12-4-3-5-13-22)18-23-19-30-25-16-7-6-15-24(23)25/h3-8,10-13,15-16,19,26,29-30H,9,14,17-18H2,1-2H3,(H,31,32)
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n/an/an/a 9.36E+4n/an/an/an/an/a



Shanghai Jiaotong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human TNFalpha by surface plasmon resonance analysis


J Med Chem 62: 5370-5381 (2019)


Article DOI: 10.1021/acs.jmedchem.8b02027
BindingDB Entry DOI: 10.7270/Q21R6TZ8
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50566083
PNG
(CHEMBL4777805)
Show SMILES Cc1ccc(Cn2cnc3ccccc23)c(C)c1
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n/an/an/a 1.06E+5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01280
BindingDB Entry DOI: 10.7270/Q2DZ0D2V
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM3787
PNG
(1-Phenylbenzimidazole deriv. 4 | 1-benzyl-1H-1,3-b...)
Show SMILES C(c1ccccc1)n1cnc2ccccc12
Show InChI InChI=1S/C14H12N2/c1-2-6-12(7-3-1)10-16-11-15-13-8-4-5-9-14(13)16/h1-9,11H,10H2
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n/an/an/a 3.00E+5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01280
BindingDB Entry DOI: 10.7270/Q2DZ0D2V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50566084
PNG
(CHEMBL1507048)
Show SMILES Cc1nc2ccccc2n1Cc1ccccc1
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n/an/an/a 3.25E+5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01280
BindingDB Entry DOI: 10.7270/Q2DZ0D2V
More data for this
Ligand-Target Pair