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Patent code US9656996

Compile Data Set for Download or QSAR
Found 17 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
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
Show InChI InChI=1S/C25H34N8O6S/c1-31-22-20(27-25(31)39-18-4-6-32(7-5-18)17-14-38-15-17)23(33-8-10-37-11-9-33)29-21(28-22)16-12-19(30-40(3,34)35)24(36-2)26-13-16/h12-13,17-18,30H,4-11,14-15H2,1-3H3
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US Patent
n/an/a 15.2n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

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
Show InChI InChI=1S/C28H41N7O4S2/c1-18(2)33(4)21-7-9-34(10-8-21)17-22-19(3)40-25-24(22)30-26(31-27(25)35-11-13-39-14-12-35)20-15-23(32-41(6,36)37)28(38-5)29-16-20/h15-16,18,21,32H,7-14,17H2,1-6H3
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n/an/a 20.1n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

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
Show InChI InChI=1S/C30H39FN6O5S/c1-40-29-25(35-43(2,38)39)16-20(19-32-29)27-24-17-21(31)18-26(28(24)34-30(33-27)37-12-14-41-15-13-37)42-23-8-6-22(7-9-23)36-10-4-3-5-11-36/h16-19,22-23,35H,3-15H2,1-2H3/t22?,23-
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n/an/a 27n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

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
Show InChI InChI=1S/C29H38FN7O4S/c1-40-28-25(34-42(2,38)39)16-20(18-31-28)26-24-17-22(30)15-21(27(24)33-29(32-26)37-11-13-41-14-12-37)19-35-9-5-23(6-10-35)36-7-3-4-8-36/h15-18,23,34H,3-14,19H2,1-2H3
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n/an/a 28.4n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

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
Show InChI InChI=1S/C28H38N6O5S/c1-28(2,35)21-8-10-33(11-9-21)18-19-6-5-7-22-24(19)30-27(34-12-14-39-15-13-34)31-25(22)20-16-23(32-40(4,36)37)26(38-3)29-17-20/h5-7,16-17,21,32,35H,8-15,18H2,1-4H3
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n/an/a 29.1n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

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
Show InChI InChI=1S/C30H41N7O4S/c1-40-29-26(34-42(2,38)39)19-23(20-31-29)28-25-8-6-7-22(27(25)32-30(33-28)37-15-17-41-18-16-37)21-35-13-9-24(10-14-35)36-11-4-3-5-12-36/h6-8,19-20,24,34H,3-5,9-18,21H2,1-2H3
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n/an/a 31.7n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

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
Show InChI InChI=1S/C27H33FN6O6S/c1-37-26-22(32-41(2,35)36)11-17(14-29-26)24-21-12-18(28)13-23(25(21)31-27(30-24)33-5-9-39-10-6-33)40-20-15-34(16-20)19-3-7-38-8-4-19/h11-14,19-20,32H,3-10,15-16H2,1-2H3
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n/an/a 32n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309958
PNG
(US9656996, Compound 7)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(CN3CCC(CC3)N3CCCCC3)cc(F)cc12)N1CCOCC1
Show InChI InChI=1S/C30H40FN7O4S/c1-41-29-26(35-43(2,39)40)17-21(19-32-29)27-25-18-23(31)16-22(28(25)34-30(33-27)38-12-14-42-15-13-38)20-36-10-6-24(7-11-36)37-8-4-3-5-9-37/h16-19,24,35H,3-15,20H2,1-2H3
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n/an/a 34.8n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309960
PNG
(US9656996, Compound 10)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(CN3CCC(CC3)C(C)(C)O)cc(F)cc12)N1CCOCC1
Show InChI InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3
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n/an/a 66n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309967
PNG
(US9656996, Compound 34)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(OC3CCC(CC3)N3CCCCC3)cc(F)cc12)N1CCOCC1
Show InChI InChI=1S/C30H39FN6O5S/c1-40-29-25(35-43(2,38)39)16-20(19-32-29)27-24-17-21(31)18-26(28(24)34-30(33-27)37-12-14-41-15-13-37)42-23-8-6-22(7-9-23)36-10-4-3-5-11-36/h16-19,22-23,35H,3-15H2,1-2H3
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n/an/a 66n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309963
PNG
(US9656996, Compound 23)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(CN3CCC(CC3)N3CCCCC3=O)cc(F)cc12)N1CCOCC1
Show InChI InChI=1S/C30H38FN7O5S/c1-42-29-25(35-44(2,40)41)16-20(18-32-29)27-24-17-22(31)15-21(28(24)34-30(33-27)37-11-13-43-14-12-37)19-36-9-6-23(7-10-36)38-8-4-3-5-26(38)39/h15-18,23,35H,3-14,19H2,1-2H3
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n/an/a 88.7n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309894
PNG
(US9656996, Compound 2)
Show SMILES COC1CCN(Cc2cccc3c(nc(nc23)N2CCOCC2)-c2cnc(OC)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C26H34N6O5S/c1-35-20-7-9-31(10-8-20)17-18-5-4-6-21-23(18)28-26(32-11-13-37-14-12-32)29-24(21)19-15-22(30-38(3,33)34)25(36-2)27-16-19/h4-6,15-16,20,30H,7-14,17H2,1-3H3
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n/an/a 92.7n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309968
PNG
(US9656996, Compound 35)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(O[C@H]3CCC(CC3)N3CCCCC3)cc(F)cc12)N1CCOCC1
Show InChI InChI=1S/C30H39FN6O5S/c1-40-29-25(35-43(2,38)39)16-20(19-32-29)27-24-17-21(31)18-26(28(24)34-30(33-27)37-12-14-41-15-13-37)42-23-8-6-22(7-9-23)36-10-4-3-5-11-36/h16-19,22-23,35H,3-15H2,1-2H3/t22?,23-
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n/an/a 105n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309971
PNG
(US9656996, Compound 39)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(OC3CN(C3)C(=O)C(C)C)cc(F)cc12)N1CCOCC1
Show InChI InChI=1S/C26H31FN6O6S/c1-15(2)25(34)33-13-18(14-33)39-21-11-17(27)10-19-22(29-26(30-23(19)21)32-5-7-38-8-6-32)16-9-20(31-40(4,35)36)24(37-3)28-12-16/h9-12,15,18,31H,5-8,13-14H2,1-4H3
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n/an/a 108n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309964
PNG
(US9656996, Compound 27)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(CN3CC(C3)C(C)(C)O)cc(F)cc12)N1CCOCC1
Show InChI InChI=1S/C26H33FN6O5S/c1-26(2,34)18-14-32(15-18)13-17-9-19(27)11-20-22(29-25(30-23(17)20)33-5-7-38-8-6-33)16-10-21(31-39(4,35)36)24(37-3)28-12-16/h9-12,18,31,34H,5-8,13-15H2,1-4H3
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n/an/a 230n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309966
PNG
(US9656996, Compound 33)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(OCCN3CCCCC3)cc(F)cc12)N1CCOCC1
Show InChI InChI=1S/C26H33FN6O5S/c1-36-25-21(31-39(2,34)35)14-18(17-28-25)23-20-15-19(27)16-22(38-13-8-32-6-4-3-5-7-32)24(20)30-26(29-23)33-9-11-37-12-10-33/h14-17,31H,3-13H2,1-2H3
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n/an/a 260n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM309965
PNG
(US9656996, Compound 30)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(nc2c(O[C@@H]3CCOC3)cc(F)cc12)N1CCOCC1
Show InChI InChI=1S/C23H26FN5O6S/c1-32-22-18(28-36(2,30)31)9-14(12-25-22)20-17-10-15(24)11-19(35-16-3-6-34-13-16)21(17)27-23(26-20)29-4-7-33-8-5-29/h9-12,16,28H,3-8,13H2,1-2H3/t16-/m1/s1
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n/an/a 352n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...


US Patent US9656996 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%