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Compile Data Set for Download or QSAR

Found 1552 hits of ic50 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))
BDBM235368
PNG
(US10085990, Example 98 | US9393245, 98)
Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)C(=O)NC(C)C)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C27H28ClN5O4/c1-16(2)30-26(35)31-12-10-18(11-13-31)32-24-20-8-5-9-22(37-3)23(20)29-15-21(24)25(34)33(27(32)36)19-7-4-6-17(28)14-19/h4-9,14-16,18H,10-13H2,1-3H3,(H,30,35)
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n/an/a 0.300n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235381
PNG
(US9393245, 113)
Show InChI InChI=1/C27H27ClN4O5/c1-27(2,3)37-26(35)30-12-11-18(15-30)31-23-19-9-6-10-21(36-4)22(19)29-14-20(23)24(33)32(25(31)34)17-8-5-7-16(28)13-17/h5-10,13-14,18H,11-12,15H2,1-4H3/t18-/s2
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n/an/a 0.300n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235366
PNG
(US10085990, Example 96 | US9393245, 96)
Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(=O)(=O)C2CCS(=O)(=O)C2)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1/C27H27ClN4O7S2/c1-39-23-7-3-6-21-24(23)29-15-22-25(21)31(27(34)32(26(22)33)19-5-2-4-17(28)14-19)18-8-11-30(12-9-18)41(37,38)20-10-13-40(35,36)16-20/h2-7,14-15,18,20H,8-13,16H2,1H3
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n/an/a 0.400n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235364
PNG
(US10085990, Example 94 | US9393245, 94)
Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(=O)(=O)N(C)C)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C25H26ClN5O5S/c1-28(2)37(34,35)29-12-10-17(11-13-29)30-23-19-8-5-9-21(36-3)22(19)27-15-20(23)24(32)31(25(30)33)18-7-4-6-16(26)14-18/h4-9,14-15,17H,10-13H2,1-3H3
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vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235363
PNG
(US10085990, Example 93 | US9393245, 93)
Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(=O)(=O)C(C)C)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C26H27ClN4O5S/c1-16(2)37(34,35)29-12-10-18(11-13-29)30-24-20-8-5-9-22(36-3)23(20)28-15-21(24)25(32)31(26(30)33)19-7-4-6-17(27)14-19/h4-9,14-16,18H,10-13H2,1-3H3
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vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM77003
PNG
(3-(1-oxo-4-(4-(2-(pyrrolidin-1-yl)ethoxy)benzyloxy...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(OCCN2CCCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1/C26H29N3O5/c30-24-11-10-22(25(31)27-24)29-16-21-20(26(29)32)4-3-5-23(21)34-17-18-6-8-19(9-7-18)33-15-14-28-12-1-2-13-28/h3-9,22H,1-2,10-17H2,(H,27,30,31)
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n/an/a 0.520n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


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


(Homo sapiens (Human))
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 0.590n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


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


(Homo sapiens (Human))
BDBM235367
PNG
(US10085990, Example 97 | US9393245, 97)
Show SMILES CCNC(=O)N1CCC(CC1)n1c2c3cccc(OC)c3ncc2c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C26H26ClN5O4/c1-3-28-25(34)30-12-10-17(11-13-30)31-23-19-8-5-9-21(36-2)22(19)29-15-20(23)24(33)32(26(31)35)18-7-4-6-16(27)14-18/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,28,34)
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vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM77008
PNG
(3-{4-[4-(2-morpholin-4-yl-ethyl)-benzyloxy]-1-oxo-...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CCN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1/C26H29N3O5/c30-24-9-8-22(25(31)27-24)29-16-21-20(26(29)32)2-1-3-23(21)34-17-19-6-4-18(5-7-19)10-11-28-12-14-33-15-13-28/h1-7,22H,8-17H2,(H,27,30,31)
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n/an/a 0.790n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


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


(Homo sapiens (Human))
BDBM235370
PNG
(US10085990, Example 100 | US9393245, 100)
Show SMILES COc1cccc2c1ncc1c2n(C2CCC(C)CC2)c(=O)n(-c2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C25H24ClN3O3/c1-15-6-10-17(11-7-15)28-23-19-4-3-5-21(32-2)22(19)27-14-20(23)24(30)29(25(28)31)18-12-8-16(26)9-13-18/h3-5,8-9,12-15,17H,6-7,10-11H2,1-2H3
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n/an/a 0.900n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM77005
PNG
(3-(4-(4-(2-morpholin-4-yl-ethoxy)-benzyloxy)-1-oxo...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(OCCN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1/C26H29N3O6/c30-24-9-8-22(25(31)27-24)29-16-21-20(26(29)32)2-1-3-23(21)35-17-18-4-6-19(7-5-18)34-15-12-28-10-13-33-14-11-28/h1-7,22H,8-17H2,(H,27,30,31)
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n/an/a 0.960n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


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


(Homo sapiens (Human))
BDBM235355
PNG
(US10085990, Example 83 | US9393245, 83)
Show SMILES CCCCn1c2c3cccc(OC)c3ncc2c(=O)n(-c2cccc(C)c2)c1=O
Show InChI InChI=1S/C23H23N3O3/c1-4-5-12-25-21-17-10-7-11-19(29-3)20(17)24-14-18(21)22(27)26(23(25)28)16-9-6-8-15(2)13-16/h6-11,13-14H,4-5,12H2,1-3H3
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n/an/a 1n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235359
PNG
(US10085990, Example 88 | US9393245, 88)
Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)C(=O)OC(C)(C)C)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C28H29ClN4O5/c1-28(2,3)38-27(36)31-13-11-18(12-14-31)32-24-20-9-6-10-22(37-4)23(20)30-16-21(24)25(34)33(26(32)35)19-8-5-7-17(29)15-19/h5-10,15-16,18H,11-14H2,1-4H3
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n/an/a 1n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235362
PNG
(US10085990, Example 91 | US9393245, 91)
Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)C(=O)c2ccccc2)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C30H25ClN4O4/c1-39-25-12-6-11-23-26(25)32-18-24-27(23)34(30(38)35(29(24)37)22-10-5-9-20(31)17-22)21-13-15-33(16-14-21)28(36)19-7-3-2-4-8-19/h2-12,17-18,21H,13-16H2,1H3
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vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235365
PNG
(US10085990, Example 95 | US9393245, 95)
Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(=O)(=O)c2ccccc2)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C29H25ClN4O5S/c1-39-25-12-6-11-23-26(25)31-18-24-27(23)33(29(36)34(28(24)35)21-8-5-7-19(30)17-21)20-13-15-32(16-14-20)40(37,38)22-9-3-2-4-10-22/h2-12,17-18,20H,13-16H2,1H3
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vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM135819
PNG
(US10085990, Example 103 | US8853226, 103 | US93932...)
Show SMILES COc1cccc2c1ncc1c2n(C2CC[C@@H](CC2)C(O)=O)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1/C25H22ClN3O5/c1-34-20-7-3-6-18-21(20)27-13-19-22(18)28(16-10-8-14(9-11-16)24(31)32)25(33)29(23(19)30)17-5-2-4-15(26)12-17/h2-7,12-14,16H,8-11H2,1H3,(H,31,32)/t14-,16?
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vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235375
PNG
(US10085990, Example 107 | US9393245, 107)
Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)C(=O)OC(C)(C)C)c(=O)n(-c2ccc3OCOc3c2)c1=O
Show InChI InChI=1S/C29H30N4O7/c1-29(2,3)40-28(36)31-12-10-17(11-13-31)32-25-19-6-5-7-22(37-4)24(19)30-15-20(25)26(34)33(27(32)35)18-8-9-21-23(14-18)39-16-38-21/h5-9,14-15,17H,10-13,16H2,1-4H3
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vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235350
PNG
(US10085990, Example 78 | US9393245, 78)
Show SMILES COc1cccc2c1ncc1c2n(C2CCC(C)CC2)c(=O)n(-c2cccc(C)c2)c1=O
Show InChI InChI=1S/C26H27N3O3/c1-16-10-12-18(13-11-16)28-24-20-8-5-9-22(32-3)23(20)27-15-21(24)25(30)29(26(28)31)19-7-4-6-17(2)14-19/h4-9,14-16,18H,10-13H2,1-3H3
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vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 1.80n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


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


(Homo sapiens (Human))
BDBM235361
PNG
(US10085990, Example 90 | US9393245, 90)
Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)C(C)=O)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C25H23ClN4O4/c1-15(31)28-11-9-17(10-12-28)29-23-19-7-4-8-21(34-2)22(19)27-14-20(23)24(32)30(25(29)33)18-6-3-5-16(26)13-18/h3-8,13-14,17H,9-12H2,1-2H3
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vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235358
PNG
(US10085990, Example 87 | US9393245, 87)
Show SMILES COc1cccc2c1ncc1c2n(C2CCC(F)(F)CC2)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C24H20ClF2N3O3/c1-33-19-7-3-6-17-20(19)28-13-18-21(17)29(15-8-10-24(26,27)11-9-15)23(32)30(22(18)31)16-5-2-4-14(25)12-16/h2-7,12-13,15H,8-11H2,1H3
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n/an/a 2n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235390
PNG
(US10085990, Example 126 | US9393245, 126)
Show SMILES COc1cccc2c1ncc1c2n(CC2CCN(CC2)S(C)(=O)=O)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C25H25ClN4O5S/c1-35-21-8-4-7-19-22(21)27-14-20-23(19)29(15-16-9-11-28(12-10-16)36(2,33)34)25(32)30(24(20)31)18-6-3-5-17(26)13-18/h3-8,13-14,16H,9-12,15H2,1-2H3
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vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235383
PNG
(US10085990, Example 116 | US9393245, 116)
Show SMILES COc1cccc2c1ncc1c2n([C@H]2CCN(C2)C(=O)OC(C)(C)C)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1/C27H27ClN4O5/c1-27(2,3)37-26(35)30-12-11-18(15-30)31-23-19-9-6-10-21(36-4)22(19)29-14-20(23)24(33)32(25(31)34)17-8-5-7-16(28)13-17/h5-10,13-14,18H,11-12,15H2,1-4H3/t18-/s2
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n/an/a 2n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM135817
PNG
(US10085990, Example 84 | US8853226, 84 | US9393245...)
Show SMILES COc1cccc2c1ncc1c2n(C2CCCC2)c(=O)n(-c2ccc3OCOc3c2)c1=O
Show InChI InChI=1S/C24H21N3O5/c1-30-19-8-4-7-16-21(19)25-12-17-22(16)26(14-5-2-3-6-14)24(29)27(23(17)28)15-9-10-18-20(11-15)32-13-31-18/h4,7-12,14H,2-3,5-6,13H2,1H3
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n/an/a 2n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM135818
PNG
(US10085990, Example 92 | US8853226, 92 | US9393245...)
Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(C)(=O)=O)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C24H23ClN4O5S/c1-34-20-8-4-7-18-21(20)26-14-19-22(18)28(16-9-11-27(12-10-16)35(2,32)33)24(31)29(23(19)30)17-6-3-5-15(25)13-17/h3-8,13-14,16H,9-12H2,1-2H3
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n/an/a 2.40n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235374
PNG
(US10085990, Example 106 | US9393245, 106)
Show SMILES COc1cccc2c1ncc1c2n(C2CCCCC2)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C24H22ClN3O3/c1-31-20-12-6-11-18-21(20)26-14-19-22(18)27(16-8-3-2-4-9-16)24(30)28(23(19)29)17-10-5-7-15(25)13-17/h5-7,10-14,16H,2-4,8-9H2,1H3
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n/an/a 4n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235344
PNG
(US10085990, Example 72 | US9393245, 72)
Show SMILES COc1cccc2c1ncc1c2n(C2CCC(C)CC2)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C25H24ClN3O3/c1-15-9-11-17(12-10-15)28-23-19-7-4-8-21(32-2)22(19)27-14-20(23)24(30)29(25(28)31)18-6-3-5-16(26)13-18/h3-8,13-15,17H,9-12H2,1-2H3
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n/an/a 4n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235360
PNG
(US10085990, Example 89 | US9393245, 89)
Show SMILES COc1cccc2c1ncc1c2n(C2CCNCC2)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C23H21ClN4O3/c1-31-19-7-3-6-17-20(19)26-13-18-21(17)27(15-8-10-25-11-9-15)23(30)28(22(18)29)16-5-2-4-14(24)12-16/h2-7,12-13,15,25H,8-11H2,1H3
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n/an/a 5n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235347
PNG
(US10085990, Example 75 | US9393245, 75)
Show SMILES CCc1cccc(c1)-n1c(=O)n(C2CCCC2)c2c3cccc(OC)c3ncc2c1=O
Show InChI InChI=1S/C25H25N3O3/c1-3-16-8-6-11-18(14-16)28-24(29)20-15-26-22-19(12-7-13-21(22)31-2)23(20)27(25(28)30)17-9-4-5-10-17/h6-8,11-15,17H,3-5,9-10H2,1-2H3
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n/an/a 6n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM135816
PNG
(US10085990, Example 54 | US8853226, 54 | US9393245...)
Show SMILES COc1cccc2c1ncc1c2n(C2CCCC2)c(=O)n(-c2cccc(C)c2)c1=O
Show InChI InChI=1S/C24H23N3O3/c1-15-7-5-10-17(13-15)27-23(28)19-14-25-21-18(11-6-12-20(21)30-2)22(19)26(24(27)29)16-8-3-4-9-16/h5-7,10-14,16H,3-4,8-9H2,1-2H3
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n/an/a 6n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM135824
PNG
(US10085990, Example 127 | US8853226, 127 | US93932...)
Show SMILES COc1cccc2c1ncc1c2n(C2CC[C@@H](CC2)NS(C)(=O)=O)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1/C25H25ClN4O5S/c1-35-21-8-4-7-19-22(21)27-14-20-23(19)29(17-11-9-16(10-12-17)28-36(2,33)34)25(32)30(24(20)31)18-6-3-5-15(26)13-18/h3-8,13-14,16-17,28H,9-12H2,1-2H3/t16-,17?
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n/an/a 6n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235377
PNG
(US10085990, Example 109 | US9393245, 109)
Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(C)(=O)=O)c(=O)n(-c2ccc3OCOc3c2)c1=O
Show InChI InChI=1S/C25H24N4O7S/c1-34-20-5-3-4-17-22(20)26-13-18-23(17)28(15-8-10-27(11-9-15)37(2,32)33)25(31)29(24(18)30)16-6-7-19-21(12-16)36-14-35-19/h3-7,12-13,15H,8-11,14H2,1-2H3
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vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235345
PNG
(US10085990, Example 73 | US9393245, 73)
Show SMILES COc1cccc2c1ncc1c2n(C2CCCC2)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C23H20ClN3O3/c1-30-19-11-5-10-17-20(19)25-13-18-21(17)26(15-7-2-3-8-15)23(29)27(22(18)28)16-9-4-6-14(24)12-16/h4-6,9-13,15H,2-3,7-8H2,1H3
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n/an/a 9n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/s2
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n/an/a 9.5n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


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


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration against TNF-alpha releasein LPS treated whole blood


Bioorg Med Chem Lett 15: 3385-8 (2005)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM277677
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy)-3...)
Show SMILES COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(OCCOCCOCC(O)=O)c1
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n/an/a 10.8n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research





J Med Chem 39: 267-76 (1996)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309962
PNG
(US9656996, Compound 18)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(N2CCOCC2)c2nc(OC3CCN(CC3)C3COC3)n(C)c2n1
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n/an/a 15.2n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 1796-805 (2005)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102834
PNG
(US8541572, 911)
Show SMILES CCN1CCN(CC1)C(N=O)c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
Show InChI InChI=1S/C28H30N6O5/c1-3-32-12-14-33(15-13-32)24(31-38)20-6-4-19(5-7-20)10-11-28(26(36)29-27(37)30-28)18-34-17-21-8-9-22(39-2)16-23(21)25(34)35/h4-9,16,24H,3,12-15,17-18H2,1-2H3,(H2,29,30,36,37)/t24?,28-/m1/s1
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0.160n/a 20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


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


(Homo sapiens (Human))
BDBM235369
PNG
(US10085990, Example 99 | US9393245, 99)
Show SMILES COc1cccc2c1ncc1c2n(C2CCC(C)CC2)c(=O)n(-c2ccccc2Cl)c1=O
Show InChI InChI=1S/C25H24ClN3O3/c1-15-10-12-16(13-11-15)28-23-17-6-5-9-21(32-2)22(17)27-14-18(23)24(30)29(25(28)31)20-8-4-3-7-19(20)26/h3-9,14-16H,10-13H2,1-2H3
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n/an/a 20n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM309961
PNG
(US9656996, Compound 16)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(N2CCOCC2)c2sc(C)c(CN3CCC(CC3)N(C)C(C)C)c2n1
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n/an/a 20.1n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 1796-805 (2005)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM62288
PNG
(4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(tr...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
Show InChI InChI=1S/C24H21F3N2O2/c25-24(26,27)31-22-11-9-21(10-12-22)28-23(30)19-7-5-17(6-8-19)15-29-14-13-18-3-1-2-4-20(18)16-29/h1-12H,13-16H2,(H,28,30)
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n/an/a 24.4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


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


(Homo sapiens (Human))
BDBM309969
PNG
(US9656996, Compound 36)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(O[C@H]3CCC(CC3)N3CCCCC3)cc(F)cc12)N1CCOCC1 |r,wD:20.20,(-6.45,-7.86,;-5.11,-8.63,;-5.11,-10.17,;-6.45,-10.94,;-6.45,-12.48,;-5.11,-13.25,;-3.78,-12.48,;-3.73,-10.92,;-2.4,-10.15,;-1.06,-10.92,;.27,-11.69,;-1.83,-12.25,;-.3,-9.58,;-5.11,-14.79,;-3.78,-15.56,;-3.78,-17.1,;-5.11,-17.87,;-6.45,-17.1,;-7.78,-17.87,;-7.78,-19.41,;-8.87,-20.5,;-10.36,-20.1,;-11.45,-21.19,;-11.05,-22.68,;-9.56,-23.08,;-8.47,-21.99,;-12.14,-23.77,;-13.62,-23.37,;-14.71,-24.46,;-14.31,-25.95,;-12.83,-26.35,;-11.74,-25.26,;-9.11,-17.1,;-9.11,-15.56,;-10.45,-14.79,;-7.78,-14.79,;-6.45,-15.56,;-2.45,-17.87,;-2.45,-19.41,;-1.11,-20.18,;.22,-19.41,;.22,-17.87,;-1.11,-17.1,)|
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n/an/a 27n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 1796-805 (2005)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309959
PNG
(US9656996, Compound 8)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(CN3CCC(CC3)N3CCCC3)cc(F)cc12)N1CCOCC1
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n/an/a 28.4n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 1796-805 (2005)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM135820
PNG
(US10085990, Example 115 | US8853226, 115 | US93932...)
Show SMILES COc1cccc2c1ncc1c2n([C@@H]2CCN(C2)S(C)(=O)=O)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1/C23H21ClN4O5S/c1-33-19-8-4-7-17-20(19)25-12-18-21(17)27(16-9-10-26(13-16)34(2,31)32)23(30)28(22(18)29)15-6-3-5-14(24)11-15/h3-8,11-12,16H,9-10,13H2,1-2H3/t16-/s2
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n/an/a 29n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM135821
PNG
(US10085990, Example 118 | US8853226, 118 | US93932...)
Show SMILES COc1cccc2c1ncc1c2n([C@H]2CCN(C2)S(C)(=O)=O)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1/C23H21ClN4O5S/c1-33-19-8-4-7-17-20(19)25-12-18-21(17)27(16-9-10-26(13-16)34(2,31)32)23(30)28(22(18)29)15-6-3-5-14(24)11-15/h3-8,11-12,16H,9-10,13H2,1-2H3/t16-/s2
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n/an/a 29n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM309887
PNG
(US9656996, Compound 1)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(CN3CCC(CC3)C(C)(C)O)cccc12)N1CCOCC1
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n/an/a 29.1n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 1796-805 (2005)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM135815
PNG
(US10085990, Example 51 | US8853226, 51 | US9393245...)
Show SMILES COc1cccc2c1ncc1c2n(C2CCCC2)c(=O)n(-c2cc(C)cs2)c1=O
Show InChI InChI=1S/C22H21N3O3S/c1-13-10-18(29-12-13)25-21(26)16-11-23-19-15(8-5-9-17(19)28-2)20(16)24(22(25)27)14-6-3-4-7-14/h5,8-12,14H,3-4,6-7H2,1-2H3
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n/an/a 30n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM235382
PNG
(US10085990, Example 114 | US9393245, 114)
Show SMILES COc1cccc2c1ncc1c2n([C@@H]2CCNC2)c(=O)n(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1/C22H19ClN4O3/c1-30-18-7-3-6-16-19(18)25-12-17-20(16)26(15-8-9-24-11-15)22(29)27(21(17)28)14-5-2-4-13(23)10-14/h2-7,10,12,15,24H,8-9,11H2,1H3/t15-/s2
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n/an/a 31n/an/an/an/an/a25



vTv Therapeutics LLC

US Patent


Assay Description
Add 100 μL of sample or standards in Reagent Diluent, or an appropriate diluent, per well. Cover with an adhesive strip and incubate 2 hours at ro...


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


(Homo sapiens (Human))
BDBM309957
PNG
(US9656996, Compound 3)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(CN3CCC(CC3)N3CCCCC3)cccc12)N1CCOCC1
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n/an/a 31.7n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 1796-805 (2005)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309970
PNG
(US9656996, Compound 38)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(OC3CN(C3)C3CCOCC3)cc(F)cc12)N1CCOCC1
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Saarland University





J Med Chem 48: 1796-805 (2005)

More data for this
Ligand-Target Pair
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