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Compile Data Set for Download or QSAR

Found 124 hits Enz. Inhib. hit(s) with Target = 'Tumor necrosis factor receptor R1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 receptor R1


(Homo sapiens)
BDBM50123310
PNG
(1,3-Diethyl-5-(1-methyl-1H-indol-3-ylmethylene)-2-...)
Show SMILES CCN1C(=S)N(CC)C(=O)C(=Cc2cn(C)c3ccccc23)C1=O
Show InChI InChI=1S/C18H19N3O2S/c1-4-20-16(22)14(17(23)21(5-2)18(20)24)10-12-11-19(3)15-9-7-6-8-13(12)15/h6-11H,4-5H2,1-3H3
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n/an/a 130n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123291
PNG
(3-Ethyl-5-[1-[5-(2-methyl-5-trifluoromethyl-2H-pyr...)
Show SMILES CCN1C(=S)S\C(=C/c2ccc(s2)-c2cc(nn2C)C(F)(F)F)C1=O
Show InChI InChI=1S/C15H12F3N3OS3/c1-3-21-13(22)11(25-14(21)23)6-8-4-5-10(24-8)9-7-12(15(16,17)18)19-20(9)2/h4-7H,3H2,1-2H3/b11-6-
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n/an/a 140n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123283
PNG
(2-Allyl-6,8-dimethoxy-9-methyl-imidazo[1,5-a]indol...)
Show SMILES COc1cc(OC)c2c(c1)n1c(c(S)n(CC=C)c1=S)c2=C
Show InChI InChI=1S/C16H16N2O2S2/c1-5-6-17-15(21)14-9(2)13-11(18(14)16(17)22)7-10(19-3)8-12(13)20-4/h5,7-8,21H,1-2,6H2,3-4H3
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n/an/a 210n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123293
PNG
(2-Allyl-6,8-dimethoxy-9-methyl-1-thioxo-1,2-dihydr...)
Show SMILES COc1cc(OC)c2c(c1)n1c(c(S)n(CC=C)c1=O)c2=C
Show InChI InChI=1S/C16H16N2O3S/c1-5-6-17-15(22)14-9(2)13-11(18(14)16(17)19)7-10(20-3)8-12(13)21-4/h5,7-8,22H,1-2,6H2,3-4H3
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n/an/a 210n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123288
PNG
(2-Allyl-6,8-dimethoxy-3-thioxo-2,3-dihydro-imidazo...)
Show SMILES COc1cc(OC)c2cc3C(=O)N(CC=C)C(=S)n3c2c1
Show InChI InChI=1S/C15H14N2O3S/c1-4-5-16-14(18)12-8-10-11(17(12)15(16)21)6-9(19-2)7-13(10)20-3/h4,6-8H,1,5H2,2-3H3
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n/an/a 280n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123285
PNG
(2-Ethyl-8-methoxy-6-methoxymethoxy-3-thioxo-2,3-di...)
Show SMILES CCN1C(=O)c2cc3c(OC)cc(OCOC)cc3n2C1=S
Show InChI InChI=1S/C15H16N2O4S/c1-4-16-14(18)12-7-10-11(17(12)15(16)22)5-9(21-8-19-2)6-13(10)20-3/h5-7H,4,8H2,1-3H3
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n/an/a 280n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123289
PNG
(3-{5-[3-Ethyl-4-oxo-2-thioxo-thiazolidin-(5Z)-ylid...)
Show SMILES CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccsc2C(=O)OC)C1=O
Show InChI InChI=1S/C16H13NO4S3/c1-3-17-14(18)12(24-16(17)22)8-9-4-5-11(21-9)10-6-7-23-13(10)15(19)20-2/h4-8H,3H2,1-2H3/b12-8-
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n/an/a 300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123298
PNG
(2-Ethyl-8-methoxy-6-(pyridin-2-ylmethoxy)-3-thioxo...)
Show SMILES CCN1C(=O)c2cc3c(OC)cc(OCc4ccccn4)cc3n2C1=S
Show InChI InChI=1S/C19H17N3O3S/c1-3-21-18(23)16-10-14-15(22(16)19(21)26)8-13(9-17(14)24-2)25-11-12-6-4-5-7-20-12/h4-10H,3,11H2,1-2H3
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n/an/a 310n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123308
PNG
(3-Ethyl-2-thioxo-5-[1-[5-(2-trifluoromethyl-phenyl...)
Show SMILES CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2C(F)(F)F)C1=O
Show InChI InChI=1S/C17H12F3NO2S2/c1-2-21-15(22)14(25-16(21)24)9-10-7-8-13(23-10)11-5-3-4-6-12(11)17(18,19)20/h3-9H,2H2,1H3/b14-9-
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n/an/a 320n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123287
PNG
((2-Ethyl-8-methoxy-1-oxo-3-thioxo-2,3-dihydro-1H-i...)
Show SMILES CCN1C(=O)c2cc3c(OC)cc(OCC(=O)OC(C)(C)C)cc3n2C1=S
Show InChI InChI=1S/C19H22N2O5S/c1-6-20-17(23)14-9-12-13(21(14)18(20)27)7-11(8-15(12)24-5)25-10-16(22)26-19(2,3)4/h7-9H,6,10H2,1-5H3
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n/an/a 390n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123284
PNG
(5-(5-Benzyloxy-1H-indol-3-ylmethylene)-1,3-diethyl...)
Show SMILES CCN1C(=S)N(CC)C(=O)C(=Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C1=O
Show InChI InChI=1S/C24H23N3O3S/c1-3-26-22(28)20(23(29)27(4-2)24(26)31)12-17-14-25-21-11-10-18(13-19(17)21)30-15-16-8-6-5-7-9-16/h5-14,25H,3-4,15H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123307
PNG
(1,3-Diethyl-5-(7-methyl-1H-indol-3-ylmethylene)-2-...)
Show SMILES CCN1C(=S)N(CC)C(=O)C(=Cc2c[nH]c3c(C)cccc23)C1=O
Show InChI InChI=1S/C18H19N3O2S/c1-4-20-16(22)14(17(23)21(5-2)18(20)24)9-12-10-19-15-11(3)7-6-8-13(12)15/h6-10,19H,4-5H2,1-3H3
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n/an/a 600n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123297
PNG
(2-Allyl-6,8-dimethoxy-1-thioxo-1,2-dihydro-imidazo...)
Show SMILES COc1cc(OC)c2cc3C(=S)N(CC=C)C(=O)n3c2c1
Show InChI InChI=1S/C15H14N2O3S/c1-4-5-16-14(21)12-8-10-11(17(12)15(16)18)6-9(19-2)7-13(10)20-3/h4,6-8H,1,5H2,2-3H3
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n/an/a 610n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123302
PNG
(6,8-Dimethoxy-2-(3-morpholin-4-yl-propyl)-3-thioxo...)
Show SMILES COc1cc(OC)c2cc3C(=O)N(CCCN4CCOCC4)C(=S)n3c2c1
Show InChI InChI=1S/C19H23N3O4S/c1-24-13-10-15-14(17(11-13)25-2)12-16-18(23)21(19(27)22(15)16)5-3-4-20-6-8-26-9-7-20/h10-12H,3-9H2,1-2H3
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n/an/a 670n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123294
PNG
(2-Allyl-6,7,8-trimethoxy-3-thioxo-2,3-dihydro-imid...)
Show SMILES COc1cc2n3C(=S)N(CC=C)C(=O)c3cc2c(OC)c1OC
Show InChI InChI=1S/C16H16N2O4S/c1-5-6-17-15(19)11-7-9-10(18(11)16(17)23)8-12(20-2)14(22-4)13(9)21-3/h5,7-8H,1,6H2,2-4H3
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n/an/a 780n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123286
PNG
(5-(1H-Indol-3-ylmethylene)-2-thioxo-1,3-di-o-tolyl...)
Show SMILES Cc1ccccc1N1C(=S)N(C(=O)C(=Cc2c[nH]c3ccccc23)C1=O)c1ccccc1C
Show InChI InChI=1S/C27H21N3O2S/c1-17-9-3-7-13-23(17)29-25(31)21(15-19-16-28-22-12-6-5-11-20(19)22)26(32)30(27(29)33)24-14-8-4-10-18(24)2/h3-16,28H,1-2H3
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n/an/a 790n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123305
PNG
(1,3-Diethyl-5-(1H-indol-3-ylmethylene)-2-thioxo-di...)
Show SMILES CCN1C(=S)N(CC)C(=O)C(=Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C17H17N3O2S/c1-3-19-15(21)13(16(22)20(4-2)17(19)23)9-11-10-18-14-8-6-5-7-12(11)14/h5-10,18H,3-4H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123313
PNG
(2-Ethyl-6,8-dimethoxy-3-thioxo-2,3-dihydro-imidazo...)
Show SMILES CCN1C(=O)c2cc3c(OC)cc(OC)cc3n2C1=S
Show InChI InChI=1S/C14H14N2O3S/c1-4-15-13(17)11-7-9-10(16(11)14(15)20)5-8(18-2)6-12(9)19-3/h5-7H,4H2,1-3H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141507
PNG
(CHEMBL37663 | {4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2...)
Show SMILES COc1cc(OC)c(cc1\C=C\C(=O)c1ccc(SCC(O)=O)cc1)-c1cc2ccccc2s1
Show InChI InChI=1S/C27H22O5S2/c1-31-23-15-24(32-2)21(26-14-19-5-3-4-6-25(19)34-26)13-18(23)9-12-22(28)17-7-10-20(11-8-17)33-16-27(29)30/h3-15H,16H2,1-2H3,(H,29,30)/b12-9+
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n/an/a 1.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141536
PNG
(CHEMBL39896 | {4-[(E)-3-(3,4-Dimethoxy-5-thiophen-...)
Show SMILES COc1cc(\C=C\C(=O)c2cc(OC)c(OCC(O)=O)c(OC)c2)cc(-c2cccs2)c1OC
Show InChI InChI=1S/C25H24O8S/c1-29-19-11-15(10-17(24(19)32-4)22-6-5-9-34-22)7-8-18(26)16-12-20(30-2)25(21(13-16)31-3)33-14-23(27)28/h5-13H,14H2,1-4H3,(H,27,28)/b8-7+
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n/an/a 1.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141529
PNG
((E)-1-[3,5-Dimethoxy-4-(4-methoxy-benzyloxy)-pheny...)
Show SMILES COc1ccc(COc2c(OC)cc(cc2OC)C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)cc1
Show InChI InChI=1S/C28H30O8/c1-30-21-10-7-18(8-11-21)17-36-28-25(33-4)15-20(16-26(28)34-5)22(29)12-9-19-13-23(31-2)27(35-6)24(14-19)32-3/h7-16H,17H2,1-6H3/b12-9+
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n/an/a 1.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141477
PNG
(CHEMBL39656 | {2,6-Dimethoxy-4-[(E)-3-(2-methoxy-5...)
Show SMILES COc1ccc(cc1\C=C\C(=O)c1cc(OC)c(OCC(O)=O)c(OC)c1)-c1cccs1
Show InChI InChI=1S/C24H22O7S/c1-28-19-9-7-16(22-5-4-10-32-22)11-15(19)6-8-18(25)17-12-20(29-2)24(21(13-17)30-3)31-14-23(26)27/h4-13H,14H2,1-3H3,(H,26,27)/b8-6+
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n/an/a 1.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141481
PNG
((E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-pheny...)
Show SMILES COc1cc(OC)c(cc1\C=C\C(=O)c1cc(OC)c(O)c(OC)c1)-c1cc2ccccc2s1
Show InChI InChI=1S/C27H24O6S/c1-30-21-15-22(31-2)19(26-14-17-7-5-6-8-25(17)34-26)11-16(21)9-10-20(28)18-12-23(32-3)27(29)24(13-18)33-4/h5-15,29H,1-4H3/b10-9+
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n/an/a 1.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141488
PNG
((E)-1-(2,2-Dihydroxy-benzo[1,3]dioxol-5-yl)-3-(3,4...)
Show SMILES COc1cc(\C=C\C(=O)c2ccc3OC(O)(O)Oc3c2)cc(-c2cccs2)c1OC
Show InChI InChI=1S/C22H18O7S/c1-26-19-11-13(10-15(21(19)27-2)20-4-3-9-30-20)5-7-16(23)14-6-8-17-18(12-14)29-22(24,25)28-17/h3-12,24-25H,1-2H3/b7-5+
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n/an/a 1.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141495
PNG
(CHEMBL37662 | [4-Benzo[b]thiophen-2-yl-5-methoxy-2...)
Show SMILES COc1cc(OCC(O)=O)c(\C=C\C(=O)c2ccccc2)cc1-c1cc2ccccc2s1
Show InChI InChI=1S/C26H20O5S/c1-30-23-15-22(31-16-26(28)29)18(11-12-21(27)17-7-3-2-4-8-17)13-20(23)25-14-19-9-5-6-10-24(19)32-25/h2-15H,16H2,1H3,(H,28,29)/b12-11+
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n/an/a 1.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141548
PNG
((E)-3-(5-Bromo-2-methoxy-phenyl)-1-(3,4,5-trimetho...)
Show SMILES COc1ccc(Br)cc1\C=C\C(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C19H19BrO5/c1-22-16-8-6-14(20)9-12(16)5-7-15(21)13-10-17(23-2)19(25-4)18(11-13)24-3/h5-11H,1-4H3/b7-5+
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n/an/a 1.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123296
PNG
(2-Allyl-6,8-dimethoxy-9-methyl-3-thioxo-2,3-dihydr...)
Show SMILES COc1cc(OC)c2c(c1)n1c(c(O)n(CC=C)c1=S)c2=C
Show InChI InChI=1S/C16H16N2O3S/c1-5-6-17-15(19)14-9(2)13-11(18(14)16(17)22)7-10(20-3)8-12(13)21-4/h5,7-8,19H,1-2,6H2,3-4H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123281
PNG
(2-Allyl-6-methoxy-3-thioxo-2,3-dihydro-imidazo[1,5...)
Show SMILES COc1ccc2cc3C(=O)N(CC=C)C(=S)n3c2c1
Show InChI InChI=1S/C14H12N2O2S/c1-3-6-15-13(17)12-7-9-4-5-10(18-2)8-11(9)16(12)14(15)19/h3-5,7-8H,1,6H2,2H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123295
PNG
(5-[1-(1H-Indol-3-yl)-meth-(E)-ylidene]-2-thioxo-1-...)
Show SMILES Cc1ccccc1N1C(=S)NC(=O)C(=Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C20H15N3O2S/c1-12-6-2-5-9-17(12)23-19(25)15(18(24)22-20(23)26)10-13-11-21-16-8-4-3-7-14(13)16/h2-11,21H,1H3,(H,22,24,26)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123309
PNG
(6,8-Dimethoxy-2-phenethyl-3-thioxo-2,3-dihydro-imi...)
Show SMILES COc1cc(OC)c2cc3C(=O)N(CCc4ccccc4)C(=S)n3c2c1
Show InChI InChI=1S/C20H18N2O3S/c1-24-14-10-16-15(18(11-14)25-2)12-17-19(23)21(20(26)22(16)17)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123312
PNG
(1,3-Diethyl-2-thioxo-5-[5-(2-trifluoromethyl-pheny...)
Show SMILES CCN1C(=O)C(=Cc2ccc(o2)-c2ccccc2C(F)(F)F)C(=O)N(CC)C1=S
Show InChI InChI=1S/C20H17F3N2O3S/c1-3-24-17(26)14(18(27)25(4-2)19(24)29)11-12-9-10-16(28-12)13-7-5-6-8-15(13)20(21,22)23/h5-11H,3-4H2,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141508
PNG
((E)-1-(3,4-Dimethoxy-phenyl)-3-[2-methoxy-5-(5-met...)
Show SMILES COc1ccc(cc1OC)C(=O)\C=C\c1cc(ccc1OC)-c1ccc(C)s1
Show InChI InChI=1S/C23H22O4S/c1-15-5-12-23(28-15)18-8-10-20(25-2)17(13-18)6-9-19(24)16-7-11-21(26-3)22(14-16)27-4/h5-14H,1-4H3/b9-6+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141516
PNG
((E)-1-(3,5-Dimethoxy-phenyl)-3-(2-methoxy-5-thioph...)
Show SMILES COc1cc(OC)cc(c1)C(=O)\C=C\c1cc(ccc1OC)-c1cccs1
Show InChI InChI=1S/C22H20O4S/c1-24-18-12-17(13-19(14-18)25-2)20(23)8-6-15-11-16(7-9-21(15)26-3)22-5-4-10-27-22/h4-14H,1-3H3/b8-6+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141526
PNG
((E)-3-[2-Methoxy-5-(5-methyl-thiophen-2-yl)-phenyl...)
Show SMILES COc1ccc(cc1\C=C\C(=O)c1cc(OC)c(OC)c(OC)c1)-c1ccc(C)s1
Show InChI InChI=1S/C24H24O5S/c1-15-6-11-23(30-15)17-8-10-20(26-2)16(12-17)7-9-19(25)18-13-21(27-3)24(29-5)22(14-18)28-4/h6-14H,1-5H3/b9-7+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141524
PNG
((E)-1-[4-(3,4-Dimethoxy-benzyloxy)-3,5-dimethoxy-p...)
Show SMILES COc1ccc(COc2c(OC)cc(cc2OC)C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C29H32O9/c1-31-22-11-9-19(14-23(22)32-2)17-38-29-26(35-5)15-20(16-27(29)36-6)21(30)10-8-18-12-24(33-3)28(37-7)25(13-18)34-4/h8-16H,17H2,1-7H3/b10-8+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141525
PNG
((E)-1-(2,5-Dimethoxy-phenyl)-3-(2-methoxy-5-thioph...)
Show SMILES COc1ccc(OC)c(c1)C(=O)\C=C\c1cc(ccc1OC)-c1cccs1
Show InChI InChI=1S/C22H20O4S/c1-24-17-8-11-21(26-3)18(14-17)19(23)9-6-15-13-16(7-10-20(15)25-2)22-5-4-12-27-22/h4-14H,1-3H3/b9-6+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141527
PNG
((E)-1-[4-(3,4-Dimethoxy-benzyloxy)-3-methoxy-pheny...)
Show SMILES COc1ccc(COc2ccc(cc2OC)C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C28H30O8/c1-30-22-11-8-19(15-24(22)31-2)17-36-23-12-9-20(16-25(23)32-3)21(29)10-7-18-13-26(33-4)28(35-6)27(14-18)34-5/h7-16H,17H2,1-6H3/b10-7+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141534
PNG
((E)-3-(5-Benzo[b]thiophen-2-yl-2-methoxy-phenyl)-1...)
Show SMILES COc1ccc(cc1\C=C\C(=O)c1cc(OC)c(OC)c(OC)c1)-c1cc2ccccc2s1
Show InChI InChI=1S/C27H24O5S/c1-29-22-12-10-19(26-16-18-7-5-6-8-25(18)33-26)13-17(22)9-11-21(28)20-14-23(30-2)27(32-4)24(15-20)31-3/h5-16H,1-4H3/b11-9+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141538
PNG
((E)-3-(2,4-Dimethoxy-5-thiophen-2-yl-phenyl)-1-(2,...)
Show SMILES COc1cc(OC)c(cc1\C=C\C(=O)c1ccc(OC)c(OC)c1OC)-c1cccs1
Show InChI InChI=1S/C24H24O6S/c1-26-19-11-9-16(23(29-4)24(19)30-5)18(25)10-8-15-13-17(22-7-6-12-31-22)21(28-3)14-20(15)27-2/h6-14H,1-5H3/b10-8+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141484
PNG
((E)-1-(3,4-Dimethoxy-phenyl)-3-[2-methoxy-5-(4-met...)
Show SMILES COc1ccc(cc1OC)C(=O)\C=C\c1cc(ccc1OC)-c1cc(C)cs1
Show InChI InChI=1S/C23H22O4S/c1-15-11-23(28-14-15)18-7-9-20(25-2)17(12-18)5-8-19(24)16-6-10-21(26-3)22(13-16)27-4/h5-14H,1-4H3/b8-5+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141487
PNG
((E)-3-(3-Bromo-4,5-dimethoxy-phenyl)-1-(2,4,5-trim...)
Show SMILES COc1cc(OC)c(cc1OC)C(=O)\C=C\c1cc(Br)c(OC)c(OC)c1
Show InChI InChI=1S/C20H21BrO6/c1-23-16-11-18(25-3)17(24-2)10-13(16)15(22)7-6-12-8-14(21)20(27-5)19(9-12)26-4/h6-11H,1-5H3/b7-6+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141494
PNG
((E)-1-[3,5-Dimethoxy-4-(3-methoxy-benzo[1,4]dioxin...)
Show SMILES COC1=C(Oc2ccccc2O1)c1c(OC)cc(cc1OC)C(=O)\C=C\c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H28O9/c1-31-22-15-18(19(30)12-11-17-13-24(33-3)27(35-5)25(14-17)34-4)16-23(32-2)26(22)28-29(36-6)38-21-10-8-7-9-20(21)37-28/h7-16H,1-6H3/b12-11+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141496
PNG
((E)-3-(5-Benzo[b]thiophen-2-yl-2-methoxy-phenyl)-1...)
Show SMILES COc1ccc(cc1OC)C(=O)\C=C\c1cc(ccc1OC)-c1cc2ccccc2s1
Show InChI InChI=1S/C26H22O4S/c1-28-22-12-10-20(26-16-19-6-4-5-7-25(19)31-26)14-18(22)8-11-21(27)17-9-13-23(29-2)24(15-17)30-3/h4-16H,1-3H3/b11-8+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141497
PNG
((E)-3-(3,4-Difluoro-phenyl)-1-(2-methoxy-4-thiophe...)
Show SMILES COc1cc(ccc1C(=O)\C=C\c1ccc(F)c(F)c1)-c1cccs1
Show InChI InChI=1S/C20H14F2O2S/c1-24-19-12-14(20-3-2-10-25-20)6-7-15(19)18(23)9-5-13-4-8-16(21)17(22)11-13/h2-12H,1H3/b9-5+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141544
PNG
((E)-3-[2-Methoxy-5-(4-methyl-thiophen-2-yl)-phenyl...)
Show SMILES COc1ccc(cc1\C=C\C(=O)c1cc(OC)c(OC)c(OC)c1)-c1cc(C)cs1
Show InChI InChI=1S/C24H24O5S/c1-15-10-23(30-14-15)17-7-9-20(26-2)16(11-17)6-8-19(25)18-12-21(27-3)24(29-5)22(13-18)28-4/h6-14H,1-5H3/b8-6+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141549
PNG
((E)-3-(5-Bromo-2,4-dimethoxy-phenyl)-1-(3,4,5-trim...)
Show SMILES COc1cc(OC)c(\C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br
Show InChI InChI=1S/C20H21BrO6/c1-23-16-11-17(24-2)14(21)8-12(16)6-7-15(22)13-9-18(25-3)20(27-5)19(10-13)26-4/h6-11H,1-5H3/b7-6+
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n/an/a 2.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to TRAK-A (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123301
PNG
(2-Allyl-8-methoxy-3-thioxo-2,3-dihydro-imidazo[1,5...)
Show SMILES COc1cccc2n3C(=S)N(CC=C)C(=O)c3cc12
Show InChI InChI=1S/C14H12N2O2S/c1-3-7-15-13(17)11-8-9-10(16(11)14(15)19)5-4-6-12(9)18-2/h3-6,8H,1,7H2,2H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50123304
PNG
(3-[5-(1,3-Diethyl-4,6-dioxo-2-thioxo-tetrahydro-py...)
Show SMILES CCN1C(=S)N(CC)C(=O)C(=Cc2ccc(o2)-c2ccsc2C(=O)OC)C1=O
Show InChI InChI=1S/C19H18N2O5S2/c1-4-20-16(22)13(17(23)21(5-2)19(20)27)10-11-6-7-14(26-11)12-8-9-28-15(12)18(24)25-3/h6-10H,4-5H2,1-3H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha binding to TNFRc1


Bioorg Med Chem Lett 13: 533-8 (2003)

More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens)
BDBM50141491
PNG
((E)-1-(2,6-Dimethoxy-phenyl)-3-(2-methoxy-5-thioph...)
Show SMILES COc1ccc(cc1\C=C\C(=O)c1c(OC)cccc1OC)-c1cccs1
Show InChI InChI=1S/C22H20O4S/c1-24-18-12-10-16(21-8-5-13-27-21)14-15(18)9-11-17(23)22-19(25-2)6-4-7-20(22)26-3/h4-14H,1-3H3/b11-9+
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n/an/a 3.00E+3n/an/an/an/an/an/a



AtheroGenics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-induced VCAM-1 expression


Citation and Details
More data for this
Ligand-Target Pair
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