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Patent code US9776991

Compile Data Set for Download or QSAR

Found 211 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
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342631
PNG
(5-[4-((R)-2-Hydroxy-propionyl)-piperazin-1-ylmethy...)
Show SMILES C[C@@H](O)C(=O)N1CCN(Cc2ccc(s2)C(=O)N(Cc2ccccc2)OC(F)(F)F)CC1
Show InChI InChI=1S/C21H24F3N3O4S/c1-15(28)19(29)26-11-9-25(10-12-26)14-17-7-8-18(32-17)20(30)27(31-21(22,23)24)13-16-5-3-2-4-6-16/h2-8,15,28H,9-14H2,1H3/t15-/m1/s1
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n/an/a 0.122n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342634
PNG
(5-[4-(Pyridine-3-carbonyl)-piperazin-1-ylmethyl]-t...)
Show SMILES FC(F)(F)c1ccccc1CNC(=O)c1ccc(CN2CCN(CC2)C(=O)c2cccnc2)s1
Show InChI InChI=1S/C24H23F3N4O2S/c25-24(26,27)20-6-2-1-4-17(20)15-29-22(32)21-8-7-19(34-21)16-30-10-12-31(13-11-30)23(33)18-5-3-9-28-14-18/h1-9,14H,10-13,15-16H2,(H,29,32)
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n/an/a 0.168n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342633
PNG
(5-{4-[2-(2-Chloro-phenyl)-acetyl]-piperazin-1-ylme...)
Show SMILES FC(F)(F)c1ccccc1CNC(=O)c1ccc(CN2CCN(CC2)C(=O)Cc2ccccc2Cl)s1
Show InChI InChI=1S/C26H25ClF3N3O2S/c27-22-8-4-2-5-18(22)15-24(34)33-13-11-32(12-14-33)17-20-9-10-23(36-20)25(35)31-16-19-6-1-3-7-21(19)26(28,29)30/h1-10H,11-17H2,(H,31,35)
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n/an/a 0.407n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342635
PNG
(5-[4-((1R,2R)-2-Phenyl-cyclopropane-carbonyl)-pipe...)
Show SMILES CC(C)CCNC(=O)c1ccc(CN2CCN(CC2)C(=O)[C@@H]2C[C@H]2c2ccccc2)s1
Show InChI InChI=1S/C25H33N3O2S/c1-18(2)10-11-26-24(29)23-9-8-20(31-23)17-27-12-14-28(15-13-27)25(30)22-16-21(22)19-6-4-3-5-7-19/h3-9,18,21-22H,10-17H2,1-2H3,(H,26,29)/t21-,22+/m0/s1
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n/an/a 0.432n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342632
PNG
(5-[4-(3,5-Dimethyl-isoxazole-4-carbonyl)-piperazin...)
Show SMILES Cc1noc(C)c1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccc(Cl)cc2Cl)CC1
Show InChI InChI=1S/C23H24Cl2N4O3S/c1-14-21(15(2)32-27-14)23(31)29-9-7-28(8-10-29)13-18-5-6-20(33-18)22(30)26-12-16-3-4-17(24)11-19(16)25/h3-6,11H,7-10,12-13H2,1-2H3,(H,26,30)
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n/an/a 0.502n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342638
PNG
(5-[4-(Pyrazolo[1,5-a]pyridine-3-carbonyl)-piperazi...)
Show SMILES Clc1ccc(CNC(=O)c2ccc(CN3CCN(CC3)C(=O)c3cnn4ccccc34)s2)c(Cl)c1
Show InChI InChI=1S/C25H23Cl2N5O2S/c26-18-5-4-17(21(27)13-18)14-28-24(33)23-7-6-19(35-23)16-30-9-11-31(12-10-30)25(34)20-15-29-32-8-2-1-3-22(20)32/h1-8,13,15H,9-12,14,16H2,(H,28,33)
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n/an/a 0.512n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342637
PNG
(5-[4-(2-Methoxy-pyridine-3-carbonyl)-piperazin-1-y...)
Show SMILES COc1ncccc1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccc(Cl)cc2Cl)CC1
Show InChI InChI=1S/C24H24Cl2N4O3S/c1-33-23-19(3-2-8-27-23)24(32)30-11-9-29(10-12-30)15-18-6-7-21(34-18)22(31)28-14-16-4-5-17(25)13-20(16)26/h2-8,13H,9-12,14-15H2,1H3,(H,28,31)
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n/an/a 0.524n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342636
PNG
(5-[4-(Bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbony...)
Show SMILES FC(F)(F)c1ccccc1CNC(=O)c1ccc(CN2CCN(CC2)C(=O)C2Cc3ccccc23)s1
Show InChI InChI=1S/C27H26F3N3O2S/c28-27(29,30)23-8-4-2-6-19(23)16-31-25(34)24-10-9-20(36-24)17-32-11-13-33(14-12-32)26(35)22-15-18-5-1-3-7-21(18)22/h1-10,22H,11-17H2,(H,31,34)
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n/an/a 0.528n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342646
PNG
(5-[4-(Pyridine-2-carbonyl)-piperazin-1-ylmethyl]-t...)
Show SMILES FC(F)(F)c1ccccc1CNC(=O)c1ccc(CN2CCN(CC2)C(=O)c2ccccn2)s1
Show InChI InChI=1S/C24H23F3N4O2S/c25-24(26,27)19-6-2-1-5-17(19)15-29-22(32)21-9-8-18(34-21)16-30-11-13-31(14-12-30)23(33)20-7-3-4-10-28-20/h1-10H,11-16H2,(H,29,32)
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n/an/a 0.534n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342650
PNG
(5-[4-(2-Hydroxy-propionyl)-piperazin-1-ylmethyl]-t...)
Show SMILES CC(O)C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccc(Cl)cc2Cl)CC1
Show InChI InChI=1S/C20H23Cl2N3O3S/c1-13(26)20(28)25-8-6-24(7-9-25)12-16-4-5-18(29-16)19(27)23-11-14-2-3-15(21)10-17(14)22/h2-5,10,13,26H,6-9,11-12H2,1H3,(H,23,27)
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n/an/a 0.539n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342645
PNG
(5-[4-(Imidazo[1,2-a]pyridine-6-carbonyl)-piperazin...)
Show SMILES FC(F)(F)c1ccccc1CNC(=O)c1ccc(CN2CCN(CC2)C(=O)c2ccc3nccn3c2)s1
Show InChI InChI=1S/C26H24F3N5O2S/c27-26(28,29)21-4-2-1-3-18(21)15-31-24(35)22-7-6-20(37-22)17-32-11-13-33(14-12-32)25(36)19-5-8-23-30-9-10-34(23)16-19/h1-10,16H,11-15,17H2,(H,31,35)
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n/an/a 0.604n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342648
PNG
(5-[4-(4-Bromo-thiophene-3-carbonyl)-piperazin-1-yl...)
Show SMILES FC(F)(F)c1ccccc1CNC(=O)c1ccc(CN2CCN(CC2)C(=O)c2cscc2Br)s1
Show InChI InChI=1S/C23H21BrF3N3O2S2/c24-19-14-33-13-17(19)22(32)30-9-7-29(8-10-30)12-16-5-6-20(34-16)21(31)28-11-15-3-1-2-4-18(15)23(25,26)27/h1-6,13-14H,7-12H2,(H,28,31)
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n/an/a 0.678n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342649
PNG
(5-[4-(Pyrrolidine-1-carbonyl)-piperazin-1-ylmethyl...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)c1ccc(CN2CCN(CC2)C(=O)N2CCCC2)s1
Show InChI InChI=1S/C23H27F3N4O3S/c24-23(25,26)33-19-6-2-1-5-17(19)15-27-21(31)20-8-7-18(34-20)16-28-11-13-30(14-12-28)22(32)29-9-3-4-10-29/h1-2,5-8H,3-4,9-16H2,(H,27,31)
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n/an/a 0.695n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342647
PNG
(5-[4-(2-Phenoxy-acetyl)-piperazin-1-ylmethyl]-thio...)
Show SMILES FC(F)(F)c1ccccc1CNC(=O)c1ccc(CN2CCN(CC2)C(=O)COc2ccccc2)s1
Show InChI InChI=1S/C26H26F3N3O3S/c27-26(28,29)22-9-5-4-6-19(22)16-30-25(34)23-11-10-21(36-23)17-31-12-14-32(15-13-31)24(33)18-35-20-7-2-1-3-8-20/h1-11H,12-18H2,(H,30,34)
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n/an/a 0.699n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342662
PNG
(5-[4-(2-Hydroxy-propionyl)-piperazin-1-ylmethyl]-t...)
Show SMILES COc1ccc(CNC(=O)c2ccc(CN3CCN(CC3)C(=O)C(C)O)s2)c(OC(F)(F)F)c1
Show InChI InChI=1S/C22H26F3N3O5S/c1-14(29)21(31)28-9-7-27(8-10-28)13-17-5-6-19(34-17)20(30)26-12-15-3-4-16(32-2)11-18(15)33-22(23,24)25/h3-6,11,14,29H,7-10,12-13H2,1-2H3,(H,26,30)
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n/an/a 0.756n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342661
PNG
(5-{4-[2-(3-Trifluoromethyl-phenyl)-acetyl]-piperaz...)
Show SMILES FC(F)(F)c1cccc(CC(=O)N2CCN(Cc3ccc(s3)C(=O)NCc3ccccc3C(F)(F)F)CC2)c1
Show InChI InChI=1S/C27H25F6N3O2S/c28-26(29,30)20-6-3-4-18(14-20)15-24(37)36-12-10-35(11-13-36)17-21-8-9-23(39-21)25(38)34-16-19-5-1-2-7-22(19)27(31,32)33/h1-9,14H,10-13,15-17H2,(H,34,38)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342658
PNG
(5-[4-(2,4-Dimethyl-6-oxo-6H-pyran-3-carbonyl)-pipe...)
Show SMILES Cc1cc(sc1CN1CCN(CC1)C(=O)c1c(C)cc(=O)oc1C)C(=O)NCCC(C)(C)C
Show InChI InChI=1S/C25H35N3O4S/c1-16-13-19(23(30)26-8-7-25(4,5)6)33-20(16)15-27-9-11-28(12-10-27)24(31)22-17(2)14-21(29)32-18(22)3/h13-14H,7-12,15H2,1-6H3,(H,26,30)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342659
PNG
(5-[4-(2,4-Dimethyl-6-oxo-6H-pyran-3-carbonyl)-pipe...)
Show SMILES Cc1cc(sc1CN1CCN(CC1)C(=O)c1c(C)cc(=O)oc1C)C(=O)NCc1cccc2OCCOc12
Show InChI InChI=1S/C28H31N3O6S/c1-17-13-22(27(33)29-15-20-5-4-6-21-26(20)36-12-11-35-21)38-23(17)16-30-7-9-31(10-8-30)28(34)25-18(2)14-24(32)37-19(25)3/h4-6,13-14H,7-12,15-16H2,1-3H3,(H,29,33)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342668
PNG
(5-(4-Cyclopentyl-3-oxo-piperazin-1-ylmethyl)-thiop...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)c1ccc(CN2CCN(C3CCCC3)C(=O)C2)s1
Show InChI InChI=1S/C23H26F3N3O3S/c24-23(25,26)32-19-8-4-1-5-16(19)13-27-22(31)20-10-9-18(33-20)14-28-11-12-29(21(30)15-28)17-6-2-3-7-17/h1,4-5,8-10,17H,2-3,6-7,11-15H2,(H,27,31)
PDB

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n/an/a 0.803n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342660
PNG
(US9776991, Example 30)
Show SMILES COc1cc(CNC(=O)c2ccc(CN3CCN(CC3)C(=O)[C@H](O)C(C)C)s2)ccn1
Show InChI InChI=1S/C22H30N4O4S/c1-15(2)20(27)22(29)26-10-8-25(9-11-26)14-17-4-5-18(31-17)21(28)24-13-16-6-7-23-19(12-16)30-3/h4-7,12,15,20,27H,8-11,13-14H2,1-3H3,(H,24,28)/t20-/m1/s1
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n/an/a 0.803n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342658
PNG
(5-[4-(2,4-Dimethyl-6-oxo-6H-pyran-3-carbonyl)-pipe...)
Show SMILES Cc1cc(sc1CN1CCN(CC1)C(=O)c1c(C)cc(=O)oc1C)C(=O)NCCC(C)(C)C
Show InChI InChI=1S/C25H35N3O4S/c1-16-13-19(23(30)26-8-7-25(4,5)6)33-20(16)15-27-9-11-28(12-10-27)24(31)22-17(2)14-21(29)32-18(22)3/h13-14H,7-12,15H2,1-6H3,(H,26,30)
PDB

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n/an/a 0.803n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342657
PNG
(5-(4-Cyclobutyl-piperazin-1-ylmethyl)-thiophene-2-...)
Show SMILES Clc1ccc(CNC(=O)c2ccc(CN3CCN(CC3)C3CCC3)s2)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N3OS/c22-16-5-4-15(19(23)12-16)13-24-21(27)20-7-6-18(28-20)14-25-8-10-26(11-9-25)17-2-1-3-17/h4-7,12,17H,1-3,8-11,13-14H2,(H,24,27)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342663
PNG
(5-[4-(2,4-Dimethyl-6-oxo-6H-pyran-3-carbonyl)-pipe...)
Show SMILES Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C26H26F3N3O4S/c1-16-13-22(33)36-17(2)23(16)25(35)32-11-9-31(10-12-32)15-20-7-8-21(37-20)24(34)30-14-18-3-5-19(6-4-18)26(27,28)29/h3-8,13H,9-12,14-15H2,1-2H3,(H,30,34)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342666
PNG
(5-[4-(2,4-Dimethyl-6-oxo-6H-pyran-3-carbonyl)-pipe...)
Show SMILES Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2C(F)(F)F)CC1
Show InChI InChI=1S/C26H26F3N3O4S/c1-16-13-22(33)36-17(2)23(16)25(35)32-11-9-31(10-12-32)15-19-7-8-21(37-19)24(34)30-14-18-5-3-4-6-20(18)26(27,28)29/h3-8,13H,9-12,14-15H2,1-2H3,(H,30,34)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342664
PNG
(5-[4-(2,4-Dimethyl-6-oxo-6H-pyran-3-carbonyl)-pipe...)
Show SMILES COc1cc(CNC(=O)c2ccc(CN3CCN(CC3)C(=O)c3c(C)cc(=O)oc3C)s2)ccn1
Show InChI InChI=1S/C25H28N4O5S/c1-16-12-22(30)34-17(2)23(16)25(32)29-10-8-28(9-11-29)15-19-4-5-20(35-19)24(31)27-14-18-6-7-26-21(13-18)33-3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,27,31)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342666
PNG
(5-[4-(2,4-Dimethyl-6-oxo-6H-pyran-3-carbonyl)-pipe...)
Show SMILES Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2C(F)(F)F)CC1
Show InChI InChI=1S/C26H26F3N3O4S/c1-16-13-22(33)36-17(2)23(16)25(35)32-11-9-31(10-12-32)15-19-7-8-21(37-19)24(34)30-14-18-5-3-4-6-20(18)26(27,28)29/h3-8,13H,9-12,14-15H2,1-2H3,(H,30,34)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342665
PNG
(5-[4-(2,4-Dimethyl-6-oxo-6H-pyran-3-carbonyl)-pipe...)
Show SMILES Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2OC(F)(F)F)CC1
Show InChI InChI=1S/C26H26F3N3O5S/c1-16-13-22(33)36-17(2)23(16)25(35)32-11-9-31(10-12-32)15-19-7-8-21(38-19)24(34)30-14-18-5-3-4-6-20(18)37-26(27,28)29/h3-8,13H,9-12,14-15H2,1-2H3,(H,30,34)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342667
PNG
(5-[4-(1-Hydroxy-cyclopropanecarbonyl)-piperazin-1-...)
Show SMILES OC1(CC1)C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2OC(F)(F)F)CC1
Show InChI InChI=1S/C22H24F3N3O4S/c23-22(24,25)32-17-4-2-1-3-15(17)13-26-19(29)18-6-5-16(33-18)14-27-9-11-28(12-10-27)20(30)21(31)7-8-21/h1-6,31H,7-14H2,(H,26,29)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342682
PNG
(5-[4-(4-Bromo-2-methyl-2H-pyrazole-3-carbonyl)-pip...)
Show SMILES Cn1ncc(Br)c1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2C(F)(F)F)CC1
Show InChI InChI=1S/C23H23BrF3N5O2S/c1-30-20(18(24)13-29-30)22(34)32-10-8-31(9-11-32)14-16-6-7-19(35-16)21(33)28-12-15-4-2-3-5-17(15)23(25,26)27/h2-7,13H,8-12,14H2,1H3,(H,28,33)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342684
PNG
(US9776991, Example 155 | US9776991, Example 54)
Show SMILES CC(O)C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2OC(F)(F)F)CC1
Show InChI InChI=1S/C21H24F3N3O4S/c1-14(28)20(30)27-10-8-26(9-11-27)13-16-6-7-18(32-16)19(29)25-12-15-4-2-3-5-17(15)31-21(22,23)24/h2-7,14,28H,8-13H2,1H3,(H,25,29)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342681
PNG
(5-[4-(1-Methyl-1H-pyrrole-2-carbonyl)-piperazin-1-...)
Show SMILES Cn1cccc1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H25F3N4O2S/c1-29-10-4-7-20(29)23(33)31-13-11-30(12-14-31)16-18-8-9-21(34-18)22(32)28-15-17-5-2-3-6-19(17)24(25,26)27/h2-10H,11-16H2,1H3,(H,28,32)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342686
PNG
(5-[3-Oxo-4-(2,2,2-trifluoro-ethyl)-piperazin-1-ylm...)
Show SMILES COc1ccc(CNC(=O)c2ccc(CN3CCN(CC(F)(F)F)C(=O)C3)s2)c(OC(F)(F)F)c1
Show InChI InChI=1S/C21H21F6N3O4S/c1-33-14-3-2-13(16(8-14)34-21(25,26)27)9-28-19(32)17-5-4-15(35-17)10-29-6-7-30(18(31)11-29)12-20(22,23)24/h2-5,8H,6-7,9-12H2,1H3,(H,28,32)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342683
PNG
(5-[4-(2-Ethoxy-benzoyl)-piperazin-1-ylmethyl]-thio...)
Show SMILES CCOc1ccccc1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2C(F)(F)F)CC1
Show InChI InChI=1S/C27H28F3N3O3S/c1-2-36-23-10-6-4-8-21(23)26(35)33-15-13-32(14-16-33)18-20-11-12-24(37-20)25(34)31-17-19-7-3-5-9-22(19)27(28,29)30/h3-12H,2,13-18H2,1H3,(H,31,34)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342685
PNG
(5-[4-(Tetrahydro-furan-3-carbonyl)-piperazin-1-ylm...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)c1ccc(CN2CCN(CC2)C(=O)C2CCOC2)s1
Show InChI InChI=1S/C23H26F3N3O4S/c24-23(25,26)33-19-4-2-1-3-16(19)13-27-21(30)20-6-5-18(34-20)14-28-8-10-29(11-9-28)22(31)17-7-12-32-15-17/h1-6,17H,7-15H2,(H,27,30)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342690
PNG
(US9776991, Example 60)
Show SMILES Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccc(Cl)cc2F)CC1
Show InChI InChI=1S/C25H25ClFN3O4S/c1-15-11-22(31)34-16(2)23(15)25(33)30-9-7-29(8-10-30)14-19-5-6-21(35-19)24(32)28-13-17-3-4-18(26)12-20(17)27/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,28,32)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342687
PNG
(5-[4-(2-Methoxy-pyridine-3-carbonyl)-piperazin-1-y...)
Show SMILES COc1ncccc1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2C(F)(F)F)CC1
Show InChI InChI=1S/C25H25F3N4O3S/c1-35-23-19(6-4-10-29-23)24(34)32-13-11-31(12-14-32)16-18-8-9-21(36-18)22(33)30-15-17-5-2-3-7-20(17)25(26,27)28/h2-10H,11-16H2,1H3,(H,30,33)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342692
PNG
(5-(2,2-Dimethyl-3-oxo-piperazin-1-ylmethyl)-thioph...)
Show SMILES CC1(C)N(Cc2ccc(s2)C(=O)NCc2ccccc2OC(F)(F)F)CCNC1=O
Show InChI InChI=1S/C20H22F3N3O3S/c1-19(2)18(28)24-9-10-26(19)12-14-7-8-16(30-14)17(27)25-11-13-5-3-4-6-15(13)29-20(21,22)23/h3-8H,9-12H2,1-2H3,(H,24,28)(H,25,27)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342689
PNG
(5-[4-(2,4-Dimethyl-6-oxo-6H-pyran-3-carbonyl)-pipe...)
Show SMILES Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccc(Cl)cc2Cl)CC1
Show InChI InChI=1S/C25H25Cl2N3O4S/c1-15-11-22(31)34-16(2)23(15)25(33)30-9-7-29(8-10-30)14-19-5-6-21(35-19)24(32)28-13-17-3-4-18(26)12-20(17)27/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,28,32)
PDB

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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342688
PNG
(5-[4-(1-Phenyl-cyclopropanecarbonyl)-piperazin-1-y...)
Show SMILES Clc1ccc(CNC(=O)c2ccc(CN3CCN(CC3)C(=O)C3(CC3)c3ccccc3)s2)c(Cl)c1
Show InChI InChI=1S/C27H27Cl2N3O2S/c28-21-7-6-19(23(29)16-21)17-30-25(33)24-9-8-22(35-24)18-31-12-14-32(15-13-31)26(34)27(10-11-27)20-4-2-1-3-5-20/h1-9,16H,10-15,17-18H2,(H,30,33)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342691
PNG
(5-[4-(2-Hydroxy-propionyl)-piperazin-1-ylmethyl]-t...)
Show SMILES CC(O)C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccc(cc2Cl)C#N)CC1
Show InChI InChI=1S/C21H23ClN4O3S/c1-14(27)21(29)26-8-6-25(7-9-26)13-17-4-5-19(30-17)20(28)24-12-16-3-2-15(11-23)10-18(16)22/h2-5,10,14,27H,6-9,12-13H2,1H3,(H,24,28)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342698
PNG
(5-[4-(1-Methoxymethyl-cyclopropanecarbonyl)-pipera...)
Show SMILES COCC1(CC1)C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2OC(F)(F)F)CC1
Show InChI InChI=1S/C24H28F3N3O4S/c1-33-16-23(8-9-23)22(32)30-12-10-29(11-13-30)15-18-6-7-20(35-18)21(31)28-14-17-4-2-3-5-19(17)34-24(25,26)27/h2-7H,8-16H2,1H3,(H,28,31)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342695
PNG
(5-[4-(Isoquinoline-1-carbonyl)-piperazin-1-ylmethy...)
Show SMILES Clc1ccc(CNC(=O)c2ccc(CN3CCN(CC3)C(=O)c3nccc4ccccc34)s2)c(Cl)c1
Show InChI InChI=1S/C27H24Cl2N4O2S/c28-20-6-5-19(23(29)15-20)16-31-26(34)24-8-7-21(36-24)17-32-11-13-33(14-12-32)27(35)25-22-4-2-1-3-18(22)9-10-30-25/h1-10,15H,11-14,16-17H2,(H,31,34)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342697
PNG
(5-[4-(3,6-Dimethoxy-pyridine-2-carbonyl)-piperazin...)
Show SMILES COc1ccc(OC)c(n1)C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2OC(F)(F)F)CC1
Show InChI InChI=1S/C26H27F3N4O5S/c1-36-20-8-10-22(37-2)31-23(20)25(35)33-13-11-32(12-14-33)16-18-7-9-21(39-18)24(34)30-15-17-5-3-4-6-19(17)38-26(27,28)29/h3-10H,11-16H2,1-2H3,(H,30,34)
PDB

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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342693
PNG
(5-[4-(2-Phenyl-propionyl)-piperazin-1-ylmethyl]-th...)
Show SMILES CC(C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccc(Cl)cc2Cl)CC1)c1ccccc1
Show InChI InChI=1S/C26H27Cl2N3O2S/c1-18(19-5-3-2-4-6-19)26(33)31-13-11-30(12-14-31)17-22-9-10-24(34-22)25(32)29-16-20-7-8-21(27)15-23(20)28/h2-10,15,18H,11-14,16-17H2,1H3,(H,29,32)
PDB

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n/an/a 1.21n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342694
PNG
(5-[4-(2-Chloro-4-fluoro-benzoyl)-piperazin-1-ylmet...)
Show SMILES Fc1ccc(C(=O)N2CCN(Cc3ccc(s3)C(=O)NCc3ccccc3C(F)(F)F)CC2)c(Cl)c1
Show InChI InChI=1S/C25H22ClF4N3O2S/c26-21-13-17(27)5-7-19(21)24(35)33-11-9-32(10-12-33)15-18-6-8-22(36-18)23(34)31-14-16-3-1-2-4-20(16)25(28,29)30/h1-8,13H,9-12,14-15H2,(H,31,34)
PDB

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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342696
PNG
(5-[4-(2-Oxo-1,2-dihydro-pyridine-3-carbonyl)-piper...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)c1ccc(CN2CCN(CC2)C(=O)c2ccc[nH]c2=O)s1
PDB

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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342723
PNG
(5-[4-((R)-2-Methoxy-propionyl)-piperazin-1-ylmethy...)
Show SMILES CO[C@H](C)C(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2OC(F)(F)F)CC1
Show InChI InChI=1S/C22H26F3N3O4S/c1-15(31-2)21(30)28-11-9-27(10-12-28)14-17-7-8-19(33-17)20(29)26-13-16-5-3-4-6-18(16)32-22(23,24)25/h3-8,15H,9-14H2,1-2H3,(H,26,29)/t15-/m1/s1
PDB

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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342722
PNG
(5-[4-(3-Hydroxy-butyryl)-piperazin-1-ylmethyl]-thi...)
Show SMILES CC(O)CC(=O)N1CCN(Cc2ccc(s2)C(=O)NCc2ccccc2OC(F)(F)F)CC1
Show InChI InChI=1S/C22H26F3N3O4S/c1-15(29)12-20(30)28-10-8-27(9-11-28)14-17-6-7-19(33-17)21(31)26-13-16-4-2-3-5-18(16)32-22(23,24)25/h2-7,15,29H,8-14H2,1H3,(H,26,31)
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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342719
PNG
(5-[4-(Pyridine-3-carbonyl)-piperazin-1-ylmethyl]-t...)
Show SMILES Clc1ccc(CNC(=O)c2ccc(CN3CCN(CC3)C(=O)c3cccnc3)s2)c(Cl)c1
Show InChI InChI=1S/C23H22Cl2N4O2S/c24-18-4-3-16(20(25)12-18)14-27-22(30)21-6-5-19(32-21)15-28-8-10-29(11-9-28)23(31)17-2-1-7-26-13-17/h1-7,12-13H,8-11,14-15H2,(H,27,30)
PDB

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SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
Epoxide hydrolase


(Homo sapiens (Human))
BDBM342790
PNG
(2-[4-(3,5-Dimethyl-isoxazole-4-carbonyl)-piperazin...)
Show SMILES Cc1noc(C)c1C(=O)N1CCN(Cc2ncc(s2)C(=O)NCc2ccc(Cl)cc2Cl)CC1
Show InChI InChI=1S/C22H23Cl2N5O3S/c1-13-20(14(2)32-27-13)22(31)29-7-5-28(6-8-29)12-19-25-11-18(33-19)21(30)26-10-15-3-4-16(23)9-17(15)24/h3-4,9,11H,5-8,10,12H2,1-2H3,(H,26,30)
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n/an/a 1.41n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
Compounds were tested in a biochemical screening assay using recombinant sEH purified from Sf9 insect cells and an artificial substrate, (3-phenyl-ox...


US Patent US9776991 (2017)

More data for this
Ligand-Target Pair
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