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PubMed code 24974349

Compile data set for download or QSAR
Found 20 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
Interleukin-2 (IL-2)


(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
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 20n/an/an/an/an/a



The Second People's Hospital of Fujian Provinc

Curated by ChEMBL


Assay Description
Binding affinity to IL-2 (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
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))
BDBM50356920
PNG
(CHEMBL1915761)
Show SMILES C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
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))
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
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))
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
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))
BDBM50021401
PNG
(CHEMBL3289609)
Show SMILES C\C(=C\C(=O)CC(=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
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))
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
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 2n/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
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM50409029
PNG
(DAIDZIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/an/a 3.38E+3n/an/an/an/an/a



The Second People's Hospital of Fujian Provinc

Curated by ChEMBL


Assay Description
Binding affinity to IL-2 (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
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM50409313
PNG
(ONONIN)
Show SMILES COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O
Show InChI InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
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n/an/an/a 120n/an/an/an/an/a



The Second People's Hospital of Fujian Provinc

Curated by ChEMBL


Assay Description
Binding affinity to IL-2 (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
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM50021398
PNG
(CHEBI:18088 | FORMONONETIN | NSC-93360)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
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n/an/an/a 5.47E+3n/an/an/an/an/a



The Second People's Hospital of Fujian Provinc

Curated by ChEMBL


Assay Description
Binding affinity to IL-2 (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 | Ganoderic Acid D)
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)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
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
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM50021396
PNG
(CHEMBL3289607)
Show SMILES COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)[C@@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3-/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
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n/an/an/a 2n/an/an/an/an/a



The Second People's Hospital of Fujian Provinc

Curated by ChEMBL


Assay Description
Binding affinity to IL-2 (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))
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
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))
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)
Interleukin-2 (IL-2)


(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
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 36n/an/an/an/an/a



The Second People's Hospital of Fujian Provinc

Curated by ChEMBL


Assay Description
Binding affinity to IL-2 (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 | Ganoderic Acid F)
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)CCC(=O)C(C)(C)[C@@H]1CC3=O
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 2n/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
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM50021399
PNG
(CHEMBL3289611)
Show SMILES NC(=N)NC(C1CCCCC1)C(=O)NCC(=O)N1CCC(CC1)c1cc(n[nH]1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)
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n/an/an/a 55n/an/an/an/an/a



The Second People's Hospital of Fujian Provinc

Curated by ChEMBL


Assay Description
Binding affinity to IL-2 (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))
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
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))
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
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
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM50021400
PNG
(CHEBI:74020 | DISOGLUSIDE)
Show SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
Show InChI InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1
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n/an/an/a 2.90E+5n/an/an/an/an/a



The Second People's Hospital of Fujian Provinc

Curated by ChEMBL


Assay Description
Binding affinity to IL-2 (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
* indicates data uncertainty>20%