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PubMed code 29803731

Compile data set for download or QSAR
Found 68 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
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM129310
PNG
(US8815951, 411)
Show SMILES O=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:23:14:21:17.18.19,13:14:17:21.20.19,2:3:6:10.9.8,12:3:10:6.7.8,THB:23:18:21:14.22.15,22:14:17:21.20.19,22:20:17:14.23.15,12:7:10:3.11.4,11:3:6:10.9.8,11:9:6:3.12.4|
Show InChI InChI=1S/C21H32N2O/c24-19(22-20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H2,22,23,24)
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n/an/a 1.20n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274193
PNG
(CHEMBL4128873)
Show SMILES S=C(NCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:13:14:17:21.20.19,24:25:28:32.31.30,THB:33:25:28:32.31.30,33:31:28:34.26.25,15:14:17.16.21:19,15:16:19:23.14.22,22:14:17:21.20.19,22:20:17:23.14.15,26:27:30:34.25.33,26:25:28.27.32:30|
Show InChI InChI=1S/C29H48N4S2/c34-26(32-28-14-20-8-21(15-28)10-22(9-20)16-28)30-6-4-2-1-3-5-7-31-27(35)33-29-17-23-11-24(18-29)13-25(12-23)19-29/h20-25H,1-19H2,(H2,30,32,34)(H2,31,33,35)
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n/an/a 7.20n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274194
PNG
(CHEMBL4128756)
Show SMILES S=C(NCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:23:24:27:31.30.29,THB:32:24:27:31.30.29,32:30:27:33.25.24,18:19:16.17.22:14,18:17:14:20.19.21,21:19:16:22.13.14,21:13:16:20.19.18,25:26:29:33.24.32,25:24:27.26.31:29|
Show InChI InChI=1S/C28H46N4S2/c33-25(31-27-13-19-7-20(14-27)9-21(8-19)15-27)29-5-3-1-2-4-6-30-26(34)32-28-16-22-10-23(17-28)12-24(11-22)18-28/h19-24H,1-18H2,(H2,29,31,33)(H2,30,32,34)
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n/an/a 7.70n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274201
PNG
(CHEMBL4126432)
Show SMILES S=C(NCCc1ccccc1)NC1C2CC3CC(C2)CC1C3 |TLB:18:17:21:14.13.12,18:13:16.17.19:21,THB:12:13:16:19.20.21,12:20:16:14.18.13,11:12:16.17.19:21,(8.36,-46.85,;8.34,-45.31,;9.67,-44.52,;11.01,-45.28,;12.33,-44.49,;13.68,-45.25,;13.69,-46.79,;15.03,-47.54,;16.35,-46.76,;16.33,-45.21,;14.99,-44.46,;7,-44.55,;5.68,-45.34,;5.66,-46.87,;4.25,-47.22,;2.93,-46.73,;1.73,-48.01,;3.23,-47.59,;4.65,-48.16,;3.23,-46,;4.26,-44.76,;2.92,-45.24,)|
Show InChI InChI=1S/C19H26N2S/c22-19(20-7-6-13-4-2-1-3-5-13)21-18-16-9-14-8-15(11-16)12-17(18)10-14/h1-5,14-18H,6-12H2,(H2,20,21,22)
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n/an/a 8.20n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274173
PNG
(CHEMBL4130236)
Show SMILES S=C(NCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:25:26:29:33.32.31,THB:34:26:29:33.32.31,34:32:29:35.27.26,20:21:18.19.24:16,20:19:16:22.21.23,23:21:18:24.15.16,23:15:18:22.21.20,27:28:31:35.26.34,27:26:29.28.33:31|
Show InChI InChI=1S/C30H50N4S2/c35-27(33-29-15-21-9-22(16-29)11-23(10-21)17-29)31-7-5-3-1-2-4-6-8-32-28(36)34-30-18-24-12-25(19-30)14-26(13-24)20-30/h21-26H,1-20H2,(H2,31,33,35)(H2,32,34,36)
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n/an/a 9.80n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274171
PNG
(CHEMBL4127816)
Show SMILES S=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:13:14:17:21.20.19,2:3:6:10.9.8,THB:22:14:17:21.20.19,22:20:17:23.15.14,4:3:6.5.10:8,4:5:8:12.3.11,11:3:6:10.9.8,11:9:6:12.3.4,15:16:19:23.14.22,15:14:17.16.21:19|
Show InChI InChI=1S/C21H32N2S/c24-19(22-20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H2,22,23,24)
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n/an/a 11n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274269
PNG
(CHEMBL4127203)
Show SMILES S=C(NC1C2CC3CC(C2)CC1C3)NC12CC3CC(CC(C3)C1)C2 |TLB:9:4:7.8.10:12,9:8:12:5.4.3,13:14:17:21.20.19,THB:22:14:17:21.20.19,22:20:17:23.15.14,2:3:7.8.10:12,3:4:7:10.11.12,3:11:7:5.4.9,15:16:19:23.14.22,15:14:17.16.21:19,(75.74,-5.32,;75.74,-6.86,;77.07,-7.63,;78.41,-6.86,;79.65,-7.78,;80.78,-6.87,;81.19,-5.51,;82.94,-5.34,;81.69,-6.28,;81.28,-7.76,;80.43,-5.31,;78.81,-5.38,;80.01,-4.6,;74.4,-7.63,;73.07,-6.86,;72.06,-8.15,;70.64,-7.58,;69.13,-8.01,;70.33,-6.72,;70.32,-5.22,;71.67,-4.74,;70.63,-5.99,;73.09,-5.32,;71.66,-7.21,)|
Show InChI InChI=1S/C21H32N2S/c24-20(22-19-17-5-12-1-13(7-17)8-18(19)6-12)23-21-9-14-2-15(10-21)4-16(3-14)11-21/h12-19H,1-11H2,(H2,22,23,24)
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n/an/a 15n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274172
PNG
(CHEMBL4126744)
Show SMILES S=C(NCCCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:27:28:31:35.34.33,THB:36:28:31:35.34.33,36:34:31:37.29.28,22:23:20.21.26:18,22:21:18:24.23.25,25:23:20:26.17.18,25:17:20:24.23.22,29:30:33:37.28.36,29:28:31.30.35:33|
Show InChI InChI=1S/C32H54N4S2/c37-29(35-31-17-23-11-24(18-31)13-25(12-23)19-31)33-9-7-5-3-1-2-4-6-8-10-34-30(38)36-32-20-26-14-27(21-32)16-28(15-26)22-32/h23-28H,1-22H2,(H2,33,35,37)(H2,34,36,38)
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n/an/a 15n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274276
PNG
(CHEMBL4126585)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=S)NC12CC3CC(CC(C3)C1)C2 |TLB:15:16:19:23.22.21,10:9:7:4.3.2,THB:24:16:19:23.22.21,24:22:19:25.17.16,8:9:7.5.4:2,8:5:2:11.9.10,12:9:7:4.3.2,10:3:7:11.9.8,6:5:2:11.9.10,17:18:21:25.16.24,17:16:19.18.23:21|
Show InChI InChI=1S/C23H36N2S/c1-20-6-18-7-21(2,12-20)14-23(11-18,13-20)25-19(26)24-22-8-15-3-16(9-22)5-17(4-15)10-22/h15-18H,3-14H2,1-2H3,(H2,24,25,26)
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n/an/a 16n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274196
PNG
(CHEMBL4128645)
Show SMILES S=C(NCC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:14:15:18:22.21.20,3:4:7:11.10.9,THB:5:4:7.6.11:9,5:6:9:13.4.12,23:15:18:22.21.20,23:21:18:24.16.15,12:4:7:11.10.9,12:10:7:13.4.5,16:17:20:24.15.23,16:15:18.17.22:20|
Show InChI InChI=1S/C22H34N2S/c25-20(24-22-10-17-4-18(11-22)6-19(5-17)12-22)23-13-21-7-14-1-15(8-21)3-16(2-14)9-21/h14-19H,1-13H2,(H2,23,24,25)
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n/an/a 21n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274174
PNG
(CHEMBL4127364)
Show SMILES S=C(NCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:22:23:26:30.29.28,11:12:15:19.18.17,THB:31:23:26:30.29.28,31:29:26:32.24.23,13:12:15.14.19:17,13:14:17:21.12.20,20:12:15:19.18.17,20:18:15:21.12.13,24:25:28:32.23.31,24:23:26.25.30:28|
Show InChI InChI=1S/C27H44N4S2/c32-24(30-26-12-18-6-19(13-26)8-20(7-18)14-26)28-4-2-1-3-5-29-25(33)31-27-15-21-9-22(16-27)11-23(10-21)17-27/h18-23H,1-17H2,(H2,28,30,32)(H2,29,31,33)
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n/an/a 21n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274207
PNG
(CHEMBL4127263)
Show SMILES S=C(NCc1ccccc1)NC1C2CC3CC(C2)CC1C3 |TLB:17:16:20:13.12.11,17:12:15.16.18:20,THB:11:12:15:18.19.20,11:19:15:13.17.12,10:11:15.16.18:20,(75.27,-37.57,;75.25,-36.02,;76.58,-35.24,;77.92,-35.99,;79.25,-35.21,;80.59,-35.97,;81.91,-35.18,;81.89,-33.64,;80.54,-32.89,;79.22,-33.67,;73.91,-35.27,;72.58,-36.05,;72.56,-37.59,;71.16,-37.94,;69.83,-37.45,;68.63,-38.73,;70.14,-38.31,;71.56,-38.88,;70.13,-36.72,;71.17,-35.48,;69.82,-35.95,)|
Show InChI InChI=1S/C18H24N2S/c21-18(19-11-12-4-2-1-3-5-12)20-17-15-7-13-6-14(9-15)10-16(17)8-13/h1-5,13-17H,6-11H2,(H2,19,20,21)
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n/an/a 34n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)		BDBM50274193
PNG
(CHEMBL4128873)
Show SMILES S=C(NCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:13:14:17:21.20.19,24:25:28:32.31.30,THB:33:25:28:32.31.30,33:31:28:34.26.25,15:14:17.16.21:19,15:16:19:23.14.22,22:14:17:21.20.19,22:20:17:23.14.15,26:27:30:34.25.33,26:25:28.27.32:30|
Show InChI InChI=1S/C29H48N4S2/c34-26(32-28-14-20-8-21(15-28)10-22(9-20)16-28)30-6-4-2-1-3-5-7-31-27(35)33-29-17-23-11-24(18-29)13-25(12-23)19-29/h20-25H,1-19H2,(H2,30,32,34)(H2,31,33,35)
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n/an/a 35n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274277
PNG
(CHEMBL4127443)
Show SMILES Clc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1 |TLB:8:9:12:16.15.14,THB:10:11:14:18.9.17,10:9:12.11.16:14,17:9:12:16.15.14,17:15:12:18.10.9|
Show InChI InChI=1S/C17H21ClN2S/c18-14-1-3-15(4-2-14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,19,20,21)
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n/an/a 35n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))		BDBM50274174
PNG
(CHEMBL4127364)
Show SMILES S=C(NCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:22:23:26:30.29.28,11:12:15:19.18.17,THB:31:23:26:30.29.28,31:29:26:32.24.23,13:12:15.14.19:17,13:14:17:21.12.20,20:12:15:19.18.17,20:18:15:21.12.13,24:25:28:32.23.31,24:23:26.25.30:28|
Show InChI InChI=1S/C27H44N4S2/c32-24(30-26-12-18-6-19(13-26)8-20(7-18)14-26)28-4-2-1-3-5-29-25(33)31-27-15-21-9-22(16-27)11-23(10-21)17-27/h18-23H,1-17H2,(H2,28,30,32)(H2,29,31,33)
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n/an/a 36n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)		BDBM50274234
PNG
(CHEMBL4126127)
Show SMILES S=C(NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:20:21:24:28.27.26,9:10:13:17.16.15,THB:29:21:24:28.27.26,29:27:24:30.22.21,11:10:13.12.17:15,11:12:15:19.10.18,18:10:13:17.16.15,18:16:13:19.10.11,22:23:26:30.21.29,22:21:24.23.28:26|
Show InChI InChI=1S/C25H40N4S2/c30-22(28-24-10-16-4-17(11-24)6-18(5-16)12-24)26-2-1-3-27-23(31)29-25-13-19-7-20(14-25)9-21(8-19)15-25/h16-21H,1-15H2,(H2,26,28,30)(H2,27,29,31)
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n/an/a 43n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)		BDBM50274172
PNG
(CHEMBL4126744)
Show SMILES S=C(NCCCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:27:28:31:35.34.33,THB:36:28:31:35.34.33,36:34:31:37.29.28,22:23:20.21.26:18,22:21:18:24.23.25,25:23:20:26.17.18,25:17:20:24.23.22,29:30:33:37.28.36,29:28:31.30.35:33|
Show InChI InChI=1S/C32H54N4S2/c37-29(35-31-17-23-11-24(18-31)13-25(12-23)19-31)33-9-7-5-3-1-2-4-6-8-10-34-30(38)36-32-20-26-14-27(21-32)16-28(15-26)22-32/h23-28H,1-22H2,(H2,33,35,37)(H2,34,36,38)
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n/an/a 44n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)		BDBM50274174
PNG
(CHEMBL4127364)
Show SMILES S=C(NCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:22:23:26:30.29.28,11:12:15:19.18.17,THB:31:23:26:30.29.28,31:29:26:32.24.23,13:12:15.14.19:17,13:14:17:21.12.20,20:12:15:19.18.17,20:18:15:21.12.13,24:25:28:32.23.31,24:23:26.25.30:28|
Show InChI InChI=1S/C27H44N4S2/c32-24(30-26-12-18-6-19(13-26)8-20(7-18)14-26)28-4-2-1-3-5-29-25(33)31-27-15-21-9-22(16-27)11-23(10-21)17-27/h18-23H,1-17H2,(H2,28,30,32)(H2,29,31,33)
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n/an/a 46n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))		BDBM50274193
PNG
(CHEMBL4128873)
Show SMILES S=C(NCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:13:14:17:21.20.19,24:25:28:32.31.30,THB:33:25:28:32.31.30,33:31:28:34.26.25,15:14:17.16.21:19,15:16:19:23.14.22,22:14:17:21.20.19,22:20:17:23.14.15,26:27:30:34.25.33,26:25:28.27.32:30|
Show InChI InChI=1S/C29H48N4S2/c34-26(32-28-14-20-8-21(15-28)10-22(9-20)16-28)30-6-4-2-1-3-5-7-31-27(35)33-29-17-23-11-24(18-29)13-25(12-23)19-29/h20-25H,1-19H2,(H2,30,32,34)(H2,31,33,35)
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n/an/a 47n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))		BDBM50274194
PNG
(CHEMBL4128756)
Show SMILES S=C(NCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:23:24:27:31.30.29,THB:32:24:27:31.30.29,32:30:27:33.25.24,18:19:16.17.22:14,18:17:14:20.19.21,21:19:16:22.13.14,21:13:16:20.19.18,25:26:29:33.24.32,25:24:27.26.31:29|
Show InChI InChI=1S/C28H46N4S2/c33-25(31-27-13-19-7-20(14-27)9-21(8-19)15-27)29-5-3-1-2-4-6-30-26(34)32-28-16-22-10-23(17-28)12-24(11-22)18-28/h19-24H,1-18H2,(H2,29,31,33)(H2,30,32,34)
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n/an/a 51n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274319
PNG
(CHEMBL4127878)
Show SMILES S=C(NCCc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2 |TLB:13:14:17:21.20.19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14|
Show InChI InChI=1S/C21H30N2S/c24-20(22-8-6-16-4-2-1-3-5-16)23-9-7-21-13-17-10-18(14-21)12-19(11-17)15-21/h1-5,17-19H,6-15H2,(H2,22,23,24)
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n/an/a 52n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274211
PNG
(CHEMBL4129627)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=S)NCc1ccccc1 |TLB:10:9:7:4.3.2,THB:8:5:2:11.9.10,8:9:7.5.4:2,10:3:7:11.8.9,6:5:2:11.9.10,12:9:7:4.3.2|
Show InChI InChI=1S/C20H28N2S/c1-18-8-16-9-19(2,12-18)14-20(10-16,13-18)22-17(23)21-11-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H2,21,22,23)
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n/an/a 58n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274314
PNG
(CHEMBL4130205)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=S)Nc1cccc(F)c1 |TLB:10:9:7:4.3.2,THB:8:5:2:11.9.10,8:9:7.5.4:2,10:3:7:11.8.9,6:5:2:11.9.10,12:9:7:4.3.2|
Show InChI InChI=1S/C19H25FN2S/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)22-16(23)21-15-5-3-4-14(20)6-15/h3-6,13H,7-12H2,1-2H3,(H2,21,22,23)
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n/an/a 58n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))		BDBM50274172
PNG
(CHEMBL4126744)
Show SMILES S=C(NCCCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:27:28:31:35.34.33,THB:36:28:31:35.34.33,36:34:31:37.29.28,22:23:20.21.26:18,22:21:18:24.23.25,25:23:20:26.17.18,25:17:20:24.23.22,29:30:33:37.28.36,29:28:31.30.35:33|
Show InChI InChI=1S/C32H54N4S2/c37-29(35-31-17-23-11-24(18-31)13-25(12-23)19-31)33-9-7-5-3-1-2-4-6-8-10-34-30(38)36-32-20-26-14-27(21-32)16-28(15-26)22-32/h23-28H,1-22H2,(H2,33,35,37)(H2,34,36,38)
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n/an/a 60n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274275
PNG
(CHEMBL4130007)
Show SMILES CC(NC(=S)NC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 |TLB:5:6:9:13.12.11,1:16:19:23.22.21,THB:17:16:19.18.23:21,17:18:21:25.16.24,14:6:9:13.12.11,14:12:9:15.7.6,24:16:19:23.22.21,24:22:19:25.16.17,7:8:11:15.6.14,7:6:9.8.13:11|
Show InChI InChI=1S/C23H36N2S/c1-14(22-8-15-2-16(9-22)4-17(3-15)10-22)24-21(26)25-23-11-18-5-19(12-23)7-20(6-18)13-23/h14-20H,2-13H2,1H3,(H2,24,25,26)
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n/an/a 60n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)		BDBM50274207
PNG
(CHEMBL4127263)
Show SMILES S=C(NCc1ccccc1)NC1C2CC3CC(C2)CC1C3 |TLB:17:16:20:13.12.11,17:12:15.16.18:20,THB:11:12:15:18.19.20,11:19:15:13.17.12,10:11:15.16.18:20,(75.27,-37.57,;75.25,-36.02,;76.58,-35.24,;77.92,-35.99,;79.25,-35.21,;80.59,-35.97,;81.91,-35.18,;81.89,-33.64,;80.54,-32.89,;79.22,-33.67,;73.91,-35.27,;72.58,-36.05,;72.56,-37.59,;71.16,-37.94,;69.83,-37.45,;68.63,-38.73,;70.14,-38.31,;71.56,-38.88,;70.13,-36.72,;71.17,-35.48,;69.82,-35.95,)|
Show InChI InChI=1S/C18H24N2S/c21-18(19-11-12-4-2-1-3-5-12)20-17-15-7-13-6-14(9-15)10-16(17)8-13/h1-5,13-17H,6-11H2,(H2,19,20,21)
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n/an/a 60n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))		BDBM50274207
PNG
(CHEMBL4127263)
Show SMILES S=C(NCc1ccccc1)NC1C2CC3CC(C2)CC1C3 |TLB:17:16:20:13.12.11,17:12:15.16.18:20,THB:11:12:15:18.19.20,11:19:15:13.17.12,10:11:15.16.18:20,(75.27,-37.57,;75.25,-36.02,;76.58,-35.24,;77.92,-35.99,;79.25,-35.21,;80.59,-35.97,;81.91,-35.18,;81.89,-33.64,;80.54,-32.89,;79.22,-33.67,;73.91,-35.27,;72.58,-36.05,;72.56,-37.59,;71.16,-37.94,;69.83,-37.45,;68.63,-38.73,;70.14,-38.31,;71.56,-38.88,;70.13,-36.72,;71.17,-35.48,;69.82,-35.95,)|
Show InChI InChI=1S/C18H24N2S/c21-18(19-11-12-4-2-1-3-5-12)20-17-15-7-13-6-14(9-15)10-16(17)8-13/h1-5,13-17H,6-11H2,(H2,19,20,21)
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n/an/a 61n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)		BDBM50274194
PNG
(CHEMBL4128756)
Show SMILES S=C(NCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:23:24:27:31.30.29,THB:32:24:27:31.30.29,32:30:27:33.25.24,18:19:16.17.22:14,18:17:14:20.19.21,21:19:16:22.13.14,21:13:16:20.19.18,25:26:29:33.24.32,25:24:27.26.31:29|
Show InChI InChI=1S/C28H46N4S2/c33-25(31-27-13-19-7-20(14-27)9-21(8-19)15-27)29-5-3-1-2-4-6-30-26(34)32-28-16-22-10-23(17-28)12-24(11-22)18-28/h19-24H,1-18H2,(H2,29,31,33)(H2,30,32,34)
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n/an/a 62n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))		BDBM50274234
PNG
(CHEMBL4126127)
Show SMILES S=C(NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:20:21:24:28.27.26,9:10:13:17.16.15,THB:29:21:24:28.27.26,29:27:24:30.22.21,11:10:13.12.17:15,11:12:15:19.10.18,18:10:13:17.16.15,18:16:13:19.10.11,22:23:26:30.21.29,22:21:24.23.28:26|
Show InChI InChI=1S/C25H40N4S2/c30-22(28-24-10-16-4-17(11-24)6-18(5-16)12-24)26-2-1-3-27-23(31)29-25-13-19-7-20(14-25)9-21(8-19)15-25/h16-21H,1-15H2,(H2,26,28,30)(H2,27,29,31)
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n/an/a 75n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)		BDBM50274201
PNG
(CHEMBL4126432)
Show SMILES S=C(NCCc1ccccc1)NC1C2CC3CC(C2)CC1C3 |TLB:18:17:21:14.13.12,18:13:16.17.19:21,THB:12:13:16:19.20.21,12:20:16:14.18.13,11:12:16.17.19:21,(8.36,-46.85,;8.34,-45.31,;9.67,-44.52,;11.01,-45.28,;12.33,-44.49,;13.68,-45.25,;13.69,-46.79,;15.03,-47.54,;16.35,-46.76,;16.33,-45.21,;14.99,-44.46,;7,-44.55,;5.68,-45.34,;5.66,-46.87,;4.25,-47.22,;2.93,-46.73,;1.73,-48.01,;3.23,-47.59,;4.65,-48.16,;3.23,-46,;4.26,-44.76,;2.92,-45.24,)|
Show InChI InChI=1S/C19H26N2S/c22-19(20-7-6-13-4-2-1-3-5-13)21-18-16-9-14-8-15(11-16)12-17(18)10-14/h1-5,14-18H,6-12H2,(H2,20,21,22)
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n/an/a 78n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274169
PNG
(CHEMBL4127510)
Show SMILES S=C(NCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:21:22:25:29.28.27,THB:30:22:25:29.28.27,30:28:25:31.23.22,16:17:14.15.20:12,16:15:12:18.17.19,19:17:14:20.11.12,19:11:14:18.17.16,23:24:27:31.22.30,23:22:25.24.29:27|
Show InChI InChI=1S/C26H42N4S2/c31-23(29-25-11-17-5-18(12-25)7-19(6-17)13-25)27-3-1-2-4-28-24(32)30-26-14-20-8-21(15-26)10-22(9-20)16-26/h17-22H,1-16H2,(H2,27,29,31)(H2,28,30,32)
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n/an/a 91n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274234
PNG
(CHEMBL4126127)
Show SMILES S=C(NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:20:21:24:28.27.26,9:10:13:17.16.15,THB:29:21:24:28.27.26,29:27:24:30.22.21,11:10:13.12.17:15,11:12:15:19.10.18,18:10:13:17.16.15,18:16:13:19.10.11,22:23:26:30.21.29,22:21:24.23.28:26|
Show InChI InChI=1S/C25H40N4S2/c30-22(28-24-10-16-4-17(11-24)6-18(5-16)12-24)26-2-1-3-27-23(31)29-25-13-19-7-20(14-25)9-21(8-19)15-25/h16-21H,1-15H2,(H2,26,28,30)(H2,27,29,31)
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n/an/a 98n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))		BDBM50274201
PNG
(CHEMBL4126432)
Show SMILES S=C(NCCc1ccccc1)NC1C2CC3CC(C2)CC1C3 |TLB:18:17:21:14.13.12,18:13:16.17.19:21,THB:12:13:16:19.20.21,12:20:16:14.18.13,11:12:16.17.19:21,(8.36,-46.85,;8.34,-45.31,;9.67,-44.52,;11.01,-45.28,;12.33,-44.49,;13.68,-45.25,;13.69,-46.79,;15.03,-47.54,;16.35,-46.76,;16.33,-45.21,;14.99,-44.46,;7,-44.55,;5.68,-45.34,;5.66,-46.87,;4.25,-47.22,;2.93,-46.73,;1.73,-48.01,;3.23,-47.59,;4.65,-48.16,;3.23,-46,;4.26,-44.76,;2.92,-45.24,)|
Show InChI InChI=1S/C19H26N2S/c22-19(20-7-6-13-4-2-1-3-5-13)21-18-16-9-14-8-15(11-16)12-17(18)10-14/h1-5,14-18H,6-12H2,(H2,20,21,22)
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n/an/a 108n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)		BDBM50274169
PNG
(CHEMBL4127510)
Show SMILES S=C(NCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:21:22:25:29.28.27,THB:30:22:25:29.28.27,30:28:25:31.23.22,16:17:14.15.20:12,16:15:12:18.17.19,19:17:14:20.11.12,19:11:14:18.17.16,23:24:27:31.22.30,23:22:25.24.29:27|
Show InChI InChI=1S/C26H42N4S2/c31-23(29-25-11-17-5-18(12-25)7-19(6-17)13-25)27-3-1-2-4-28-24(32)30-26-14-20-8-21(15-26)10-22(9-20)16-26/h17-22H,1-16H2,(H2,27,29,31)(H2,28,30,32)
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n/an/a 123n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))		BDBM50274169
PNG
(CHEMBL4127510)
Show SMILES S=C(NCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:21:22:25:29.28.27,THB:30:22:25:29.28.27,30:28:25:31.23.22,16:17:14.15.20:12,16:15:12:18.17.19,19:17:14:20.11.12,19:11:14:18.17.16,23:24:27:31.22.30,23:22:25.24.29:27|
Show InChI InChI=1S/C26H42N4S2/c31-23(29-25-11-17-5-18(12-25)7-19(6-17)13-25)27-3-1-2-4-28-24(32)30-26-14-20-8-21(15-26)10-22(9-20)16-26/h17-22H,1-16H2,(H2,27,29,31)(H2,28,30,32)
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n/an/a 130n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274233
PNG
(CHEMBL4129824)
Show SMILES S=C(NC1C2CC3CC(C2)CC1C3)NC1C2CC3CC(C2)CC1C3 |TLB:2:3:5:9.8.7,13:14:16:20.18.19,THB:21:19:16:23.22.14,21:22:16:20.18.19,7:8:5.6.12:3,7:6:3:9.8.10,10:8:5:12.11.3,10:11:5:9.8.7,18:17:14:20.19.21,18:19:16.17.23:14,(9.35,-23.75,;9.35,-25.3,;8.01,-26.07,;6.68,-25.3,;5.26,-25.79,;4.45,-27.35,;4.35,-25.79,;3.34,-24.64,;4.22,-23.26,;4.36,-24.7,;5.66,-22.73,;6.68,-23.87,;5.85,-25.27,;10.69,-26.07,;12.02,-25.3,;13.43,-25.81,;14.22,-27.38,;14.35,-25.82,;15.37,-24.68,;14.52,-23.29,;14.35,-24.73,;13.08,-22.74,;12.04,-23.86,;12.85,-25.27,)|
Show InChI InChI=1S/C21H32N2S/c24-21(22-19-15-3-11-1-12(5-15)6-16(19)4-11)23-20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H2,22,23,24)
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n/an/a 131n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274317
PNG
(CHEMBL4126645)
Show SMILES S=C(NCCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2 |TLB:12:13:16:20.19.18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13|
Show InChI InChI=1S/C20H28N2S/c23-19(21-7-6-15-4-2-1-3-5-15)22-14-20-11-16-8-17(12-20)10-18(9-16)13-20/h1-5,16-18H,6-14H2,(H2,21,22,23)
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n/an/a 133n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274278
PNG
(CHEMBL4130278)
Show SMILES Fc1ccc(NC(=S)NCCC23CC4CC(CC(C4)C2)C3)cc1 |TLB:10:11:14:18.17.16,THB:12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11|
Show InChI InChI=1S/C19H25FN2S/c20-16-1-3-17(4-2-16)22-18(23)21-6-5-19-10-13-7-14(11-19)9-15(8-13)12-19/h1-4,13-15H,5-12H2,(H2,21,22,23)
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n/an/a 148n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274254
PNG
(CHEMBL4125828)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=S)NC1C2CC3CC(C2)CC1C3 |TLB:10:9:7:2.3.4,22:17:20.21.23:25,22:21:25:18.17.16,THB:10:3:7:8.11.9,12:9:7:2.3.4,15:16:20.21.23:25,16:17:20:23.24.25,16:24:20:18.17.22,11:1:4:8.9.10,11:9:7.1.2:4,(2.76,-17.7,;3.54,-16.38,;3.54,-14.78,;4.58,-13.54,;3.23,-14.02,;3.24,-15.51,;1.69,-15.5,;2.04,-16.8,;4.57,-16,;5.97,-15.66,;5.99,-14.12,;4.97,-16.94,;7.3,-16.42,;8.64,-15.65,;8.64,-14.11,;9.98,-16.43,;11.31,-15.65,;12.55,-16.57,;13.68,-15.66,;14.09,-14.31,;15.84,-14.13,;14.6,-15.07,;14.19,-16.55,;13.33,-14.1,;11.71,-14.18,;12.91,-13.39,)|
Show InChI InChI=1S/C23H36N2S/c1-21-8-16-9-22(2,11-21)13-23(10-16,12-21)25-20(26)24-19-17-4-14-3-15(6-17)7-18(19)5-14/h14-19H,3-13H2,1-2H3,(H2,24,25,26)
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n/an/a 152n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274209
PNG
(CHEMBL4126370)
Show SMILES Fc1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)cc1 |TLB:9:10:13:17.16.15,THB:11:12:15:19.10.18,11:10:13.12.17:15,18:10:13:17.16.15,18:16:13:19.11.10|
Show InChI InChI=1S/C18H23FN2S/c19-15-1-3-16(4-2-15)21-17(22)20-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H2,20,21,22)
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n/an/a 159n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274312
PNG
(CHEMBL4130060)
Show SMILES Fc1cccc(NC(=S)NCCC23CC4CC(CC(C4)C2)C3)c1 |TLB:11:12:15:19.18.17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12|
Show InChI InChI=1S/C19H25FN2S/c20-16-2-1-3-17(9-16)22-18(23)21-5-4-19-10-13-6-14(11-19)8-15(7-13)12-19/h1-3,9,13-15H,4-8,10-12H2,(H2,21,22,23)
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n/an/a 160n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274318
PNG
(CHEMBL4128027)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=S)NCCc1ccccc1 |TLB:10:9:7:4.3.2,THB:8:5:2:11.9.10,8:9:7.5.4:2,10:3:7:11.8.9,6:5:2:11.9.10,12:9:7:4.3.2|
Show InChI InChI=1S/C21H30N2S/c1-19-10-17-11-20(2,13-19)15-21(12-17,14-19)23-18(24)22-9-8-16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3,(H2,22,23,24)
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n/an/a 216n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274167
PNG
(CHEMBL4127661)
Show SMILES S=C(NC1C2CC3CC(C2)CC1C3)Nc1ccccc1 |TLB:9:8:12:5.4.3,9:4:7.8.10:12,THB:3:4:7:10.11.12,3:11:7:5.9.4,2:3:7.8.10:12,(59.84,-37.47,;59.82,-35.93,;58.48,-35.17,;57.15,-35.96,;57.13,-37.49,;55.73,-37.84,;54.4,-37.35,;53.2,-38.63,;54.7,-38.21,;56.13,-38.78,;54.7,-36.62,;55.74,-35.38,;54.39,-35.86,;61.15,-35.14,;62.49,-35.9,;62.5,-37.44,;63.84,-38.19,;65.17,-37.41,;65.15,-35.86,;63.8,-35.11,)|
Show InChI InChI=1S/C17H22N2S/c20-17(18-15-4-2-1-3-5-15)19-16-13-7-11-6-12(9-13)10-14(16)8-11/h1-5,11-14,16H,6-10H2,(H2,18,19,20)
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n/an/a 229n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274210
PNG
(CHEMBL1569169)
Show SMILES CC(N=C(S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:16:17:21:15.14.20,THB:16:15:21:17.22.18,18:17:14:19.21.20,18:19:14:17.22.16|
Show InChI InChI=1S/C20H28N2S/c1-14(22-19(23)21-13-15-5-3-2-4-6-15)20-10-16-7-17(11-20)9-18(8-16)12-20/h2-6,14,16-18H,7-13H2,1H3,(H2,21,22,23)
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n/an/a 234n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274251
PNG
(CHEMBL4128609)
Show SMILES S=C(NCCC12CC3CC(CC(C3)C1)C2)NC1C2CC3CC(C2)CC1C3 |TLB:4:5:8:12.11.10,15:16:18:22.20.21,THB:13:5:8:12.11.10,13:11:8:14.6.5,20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,6:7:10:14.5.13,6:5:8.7.12:10,(65.04,-14.59,;65.04,-16.14,;63.7,-16.91,;62.37,-16.14,;61.03,-16.91,;59.7,-16.14,;58.69,-17.43,;57.27,-16.86,;55.76,-17.28,;56.96,-16,;56.95,-14.5,;58.3,-14.02,;57.26,-15.27,;59.72,-14.6,;58.29,-16.49,;66.38,-16.91,;67.71,-16.14,;69.12,-16.65,;69.91,-18.22,;70.04,-16.66,;71.06,-15.53,;70.2,-14.13,;70.04,-15.57,;68.77,-13.58,;67.73,-14.71,;68.54,-16.11,)|
Show InChI InChI=1S/C23H36N2S/c26-22(25-21-19-7-14-3-15(9-19)10-20(21)8-14)24-2-1-23-11-16-4-17(12-23)6-18(5-16)13-23/h14-21H,1-13H2,(H2,24,25,26)
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n/an/a 259n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274313
PNG
(CHEMBL4128840)
Show SMILES Fc1cccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)c1 |TLB:10:11:14:18.17.16,THB:12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11|
Show InChI InChI=1S/C18H23FN2S/c19-15-2-1-3-16(7-15)21-17(22)20-11-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14H,4-6,8-11H2,(H2,20,21,22)
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n/an/a 281n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274316
PNG
(CHEMBL4129276)
Show SMILES CC(NC(=S)NCCc1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:1:14:17:21.20.19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14|
Show InChI InChI=1S/C21H30N2S/c1-15(21-12-17-9-18(13-21)11-19(10-17)14-21)23-20(24)22-8-7-16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3,(H2,22,23,24)
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n/an/a 345n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)		BDBM50274167
PNG
(CHEMBL4127661)
Show SMILES S=C(NC1C2CC3CC(C2)CC1C3)Nc1ccccc1 |TLB:9:8:12:5.4.3,9:4:7.8.10:12,THB:3:4:7:10.11.12,3:11:7:5.9.4,2:3:7.8.10:12,(59.84,-37.47,;59.82,-35.93,;58.48,-35.17,;57.15,-35.96,;57.13,-37.49,;55.73,-37.84,;54.4,-37.35,;53.2,-38.63,;54.7,-38.21,;56.13,-38.78,;54.7,-36.62,;55.74,-35.38,;54.39,-35.86,;61.15,-35.14,;62.49,-35.9,;62.5,-37.44,;63.84,-38.19,;65.17,-37.41,;65.15,-35.86,;63.8,-35.11,)|
Show InChI InChI=1S/C17H22N2S/c20-17(18-15-4-2-1-3-5-15)19-16-13-7-11-6-12(9-13)10-14(16)8-11/h1-5,11-14,16H,6-10H2,(H2,18,19,20)
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n/an/a 356n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)		BDBM50274173
PNG
(CHEMBL4130236)
Show SMILES S=C(NCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:25:26:29:33.32.31,THB:34:26:29:33.32.31,34:32:29:35.27.26,20:21:18.19.24:16,20:19:16:22.21.23,23:21:18:24.15.16,23:15:18:22.21.20,27:28:31:35.26.34,27:26:29.28.33:31|
Show InChI InChI=1S/C30H50N4S2/c35-27(33-29-15-21-9-22(16-29)11-23(10-21)17-29)31-7-5-3-1-2-4-6-8-32-28(36)34-30-18-24-12-25(19-30)14-26(13-24)20-30/h21-26H,1-20H2,(H2,31,33,35)(H2,32,34,36)
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n/an/a 374n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))		BDBM50274167
PNG
(CHEMBL4127661)
Show SMILES S=C(NC1C2CC3CC(C2)CC1C3)Nc1ccccc1 |TLB:9:8:12:5.4.3,9:4:7.8.10:12,THB:3:4:7:10.11.12,3:11:7:5.9.4,2:3:7.8.10:12,(59.84,-37.47,;59.82,-35.93,;58.48,-35.17,;57.15,-35.96,;57.13,-37.49,;55.73,-37.84,;54.4,-37.35,;53.2,-38.63,;54.7,-38.21,;56.13,-38.78,;54.7,-36.62,;55.74,-35.38,;54.39,-35.86,;61.15,-35.14,;62.49,-35.9,;62.5,-37.44,;63.84,-38.19,;65.17,-37.41,;65.15,-35.86,;63.8,-35.11,)|
Show InChI InChI=1S/C17H22N2S/c20-17(18-15-4-2-1-3-5-15)19-16-13-7-11-6-12(9-13)10-14(16)8-11/h1-5,11-14,16H,6-10H2,(H2,18,19,20)
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n/an/a 408n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274192
PNG
(CHEMBL4126795)
Show SMILES CC(NC(=S)Nc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2 |TLB:1:13:16:20.19.18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13|
Show InChI InChI=1S/C19H25FN2S/c1-12(21-18(23)22-17-4-2-3-16(20)8-17)19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,12-15H,5-7,9-11H2,1H3,(H2,21,22,23)
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n/an/a 451n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274168
PNG
(CHEMBL4127751)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=S)Nc1ccc(F)cc1 |TLB:10:9:7:4.3.2,THB:8:5:2:11.9.10,8:9:7.5.4:2,10:3:7:11.8.9,6:5:2:11.9.10,12:9:7:4.3.2|
Show InChI InChI=1S/C19H25FN2S/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)22-16(23)21-15-5-3-14(20)4-6-15/h3-6,13H,7-12H2,1-2H3,(H2,21,22,23)
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n/an/a 551n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274253
PNG
(CHEMBL4126229)
Show SMILES S=C(NCC12CC3CC(CC(C3)C1)C2)NC1C2CC3CC(C2)CC1C3 |TLB:3:4:7:11.10.9,14:15:17:21.20.19,THB:12:4:7:11.10.9,12:10:7:13.5.4,19:20:17.18.24:15,19:18:15:21.20.22,22:20:17:24.23.15,22:23:17:21.20.19,5:6:9:13.4.12,5:4:7.6.11:9,(26.99,-17.63,;26.99,-16.08,;25.65,-15.31,;24.32,-16.08,;22.99,-15.32,;21.98,-16.6,;20.55,-16.04,;19.05,-16.46,;20.25,-15.17,;20.24,-13.67,;21.59,-13.2,;20.55,-14.44,;23,-13.78,;21.58,-15.66,;28.33,-15.31,;29.66,-16.08,;30.93,-15.28,;31.36,-13.58,;31.82,-15.07,;33.07,-15.96,;32.53,-17.51,;32.06,-16.14,;31.24,-18.36,;29.99,-17.48,;30.48,-15.93,)|
Show InChI InChI=1S/C22H34N2S/c25-21(24-20-18-5-13-1-14(7-18)8-19(20)6-13)23-12-22-9-15-2-16(10-22)4-17(3-15)11-22/h13-20H,1-12H2,(H2,23,24,25)
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n/an/a 902n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274250
PNG
(CHEMBL4126549)
Show SMILES S=C(NCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:19:20:23:27.26.25,THB:28:20:23:27.26.25,28:26:23:29.21.20,14:15:12.13.18:10,14:13:10:16.15.17,17:15:12:18.9.10,17:9:12:16.15.14,21:22:25:29.20.28,21:20:23.22.27:25|
Show InChI InChI=1S/C24H38N4S2/c29-21(27-23-9-15-3-16(10-23)5-17(4-15)11-23)25-1-2-26-22(30)28-24-12-18-6-19(13-24)8-20(7-18)14-24/h15-20H,1-14H2,(H2,25,27,29)(H2,26,28,30)
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n/an/a 987n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274208
PNG
(CHEMBL4126537)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=S)Nc1ccc(Cl)cc1 |TLB:10:9:7:2.3.4,THB:12:9:7:2.3.4,11:1:4:8.9.10,11:9:7.1.2:4,0:1:4:8.9.10,10:3:7:8.11.9|
Show InChI InChI=1S/C19H25ClN2S/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)22-16(23)21-15-5-3-14(20)4-6-15/h3-6,13H,7-12H2,1-2H3,(H2,21,22,23)
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n/an/a 1.05E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274311
PNG
(CHEMBL4128911)
Show SMILES CC(NC(=S)Nc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 |TLB:1:13:16:20.19.18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13|
Show InChI InChI=1S/C19H25FN2S/c1-12(21-18(23)22-17-4-2-16(20)3-5-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H2,21,22,23)
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n/an/a 1.08E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))		BDBM50274173
PNG
(CHEMBL4130236)
Show SMILES S=C(NCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:25:26:29:33.32.31,THB:34:26:29:33.32.31,34:32:29:35.27.26,20:21:18.19.24:16,20:19:16:22.21.23,23:21:18:24.15.16,23:15:18:22.21.20,27:28:31:35.26.34,27:26:29.28.33:31|
Show InChI InChI=1S/C30H50N4S2/c35-27(33-29-15-21-9-22(16-29)11-23(10-21)17-29)31-7-5-3-1-2-4-6-8-32-28(36)34-30-18-24-12-25(19-30)14-26(13-24)20-30/h21-26H,1-20H2,(H2,31,33,35)(H2,32,34,36)
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n/an/a 1.17E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274232
PNG
(CHEMBL4129077)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=S)Nc1ccccc1 |TLB:10:9:7:4.3.2,THB:8:5:2:11.9.10,8:9:7.5.4:2,10:3:7:11.8.9,6:5:2:11.9.10,12:9:7:4.3.2|
Show InChI InChI=1S/C19H26N2S/c1-17-8-14-9-18(2,11-17)13-19(10-14,12-17)21-16(22)20-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H2,20,21,22)
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n/an/a 1.22E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274274
PNG
(CHEMBL4125964)
Show SMILES S=C(Nc1ccc(cc1)C12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 |TLB:19:20:23:27.26.25,6:9:12:16.15.14,THB:28:20:23:27.26.25,28:26:23:29.21.20,10:9:12.11.16:14,10:11:14:18.9.17,17:9:12:16.15.14,17:15:12:18.9.10,21:22:25:29.20.28,21:20:23.22.27:25|
Show InChI InChI=1S/C27H36N2S/c30-25(29-27-14-20-8-21(15-27)10-22(9-20)16-27)28-24-3-1-23(2-4-24)26-11-17-5-18(12-26)7-19(6-17)13-26/h1-4,17-22H,5-16H2,(H2,28,29,30)
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n/an/a 1.25E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274273
PNG
(CHEMBL4129280)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=S)Nc1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |TLB:10:9:7:4.3.2,19:22:25:29.28.27,THB:10:3:7:11.8.9,23:22:25.24.29:27,23:24:27:31.22.30,12:9:7:4.3.2,30:22:25:29.28.27,30:28:25:31.22.23,8:5:2:11.9.10,8:9:7.5.4:2,6:5:2:11.9.10|
Show InChI InChI=1S/C29H40N2S/c1-26-10-22-11-27(2,16-26)18-29(15-22,17-26)31-25(32)30-24-5-3-23(4-6-24)28-12-19-7-20(13-28)9-21(8-19)14-28/h3-6,19-22H,7-18H2,1-2H3,(H2,30,31,32)
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n/an/a 2.48E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274231
PNG
(CHEMBL4128925)
Show SMILES CC(NC(=S)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2 |TLB:1:12:15:19.18.17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12|
Show InChI InChI=1S/C19H26N2S/c1-13(20-18(22)21-17-5-3-2-4-6-17)19-10-14-7-15(11-19)9-16(8-14)12-19/h2-6,13-16H,7-12H2,1H3,(H2,20,21,22)
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n/an/a 2.59E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274270
PNG
(CHEMBL4128446)
Show SMILES S=C(NCCC12CC3CC(CC(C3)C1)C2)Nc1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |TLB:4:5:8:12.11.10,19:22:25:29.28.27,THB:13:5:8:12.11.10,13:11:8:14.6.5,23:22:25.24.29:27,23:24:27:31.22.30,30:22:25:29.28.27,30:28:25:31.22.23,6:7:10:14.5.13,6:5:8.7.12:10|
Show InChI InChI=1S/C29H40N2S/c32-27(30-6-5-28-13-19-7-20(14-28)9-21(8-19)15-28)31-26-3-1-25(2-4-26)29-16-22-10-23(17-29)12-24(11-22)18-29/h1-4,19-24H,5-18H2,(H2,30,31,32)
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n/an/a 5.33E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274272
PNG
(CHEMBL4129410)
Show SMILES S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |TLB:3:4:7:11.10.9,THB:12:4:7:11.10.9,12:10:7:13.5.4,22:21:24.23.28:26,22:23:26:30.21.29,29:21:24:28.27.26,29:27:24:30.21.22,5:6:9:13.4.12,5:4:7.6.11:9|
Show InChI InChI=1S/C28H38N2S/c31-26(29-17-27-11-18-5-19(12-27)7-20(6-18)13-27)30-25-3-1-24(2-4-25)28-14-21-8-22(15-28)10-23(9-21)16-28/h1-4,18-23H,5-17H2,(H2,29,30,31)
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n/an/a 5.90E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274170
PNG
(CHEMBL4129973)
Show SMILES S=C(NC1C2CC3CC(C2)CC1C3)Nc1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |TLB:2:3:5:9.7.8,17:20:23:27.26.25,THB:10:8:5:12.11.3,10:11:5:9.7.8,21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20,7:6:3:9.8.10,7:8:5.6.12:3,(83.22,-16.26,;83.22,-17.8,;84.55,-18.57,;85.89,-17.8,;87.29,-18.31,;88.08,-19.88,;88.21,-18.33,;89.23,-17.19,;88.37,-15.8,;88.21,-17.23,;86.94,-15.24,;85.91,-16.37,;86.71,-17.78,;81.88,-18.57,;80.55,-17.8,;80.56,-16.25,;79.22,-15.48,;77.89,-16.25,;77.89,-17.8,;79.22,-18.57,;76.55,-15.49,;75.54,-16.77,;74.12,-16.21,;72.62,-16.63,;73.81,-15.34,;73.81,-13.85,;75.15,-13.37,;74.11,-14.61,;76.57,-13.95,;75.14,-15.83,)|
Show InChI InChI=1S/C27H36N2S/c30-26(29-25-21-9-16-5-17(11-21)12-22(25)10-16)28-24-3-1-23(2-4-24)27-13-18-6-19(14-27)8-20(7-18)15-27/h1-4,16-22,25H,5-15H2,(H2,28,29,30)
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n/an/a 5.94E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274252
PNG
(CHEMBL4129529)
Show SMILES CC(NC(=S)NC1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2 |TLB:1:16:19:23.22.21,5:6:8:12.11.10,THB:24:16:19:23.22.21,24:22:19:25.17.16,10:11:8.9.15:6,10:9:6:12.11.13,13:11:8:15.14.6,13:14:8:12.11.10,17:18:21:25.16.24,17:16:19.18.23:21,(43.11,-17.74,;43.11,-16.2,;44.45,-15.43,;45.79,-16.2,;45.79,-17.74,;47.12,-15.43,;48.46,-16.2,;49.72,-15.4,;50.16,-13.69,;50.62,-15.19,;51.86,-16.08,;51.33,-17.62,;50.86,-16.25,;50.04,-18.47,;48.79,-17.6,;49.27,-16.05,;41.78,-15.43,;40.77,-16.72,;39.35,-16.15,;37.84,-16.57,;39.04,-15.29,;39.04,-13.79,;40.39,-13.31,;39.34,-14.56,;41.8,-13.89,;40.38,-15.78,)|
Show InChI InChI=1S/C23H36N2S/c1-13(23-10-16-3-17(11-23)5-18(4-16)12-23)24-22(26)25-21-19-6-14-2-15(8-19)9-20(21)7-14/h13-21H,2-12H2,1H3,(H2,24,25,26)
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n/an/a 7.78E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274195
PNG
(CHEMBL4127060)
Show SMILES S=C(Nc1ccc(cc1)C12CC3CC(CC(C3)C1)C2)Nc1ccc(cc1)C12CC3CC(CC(C3)C1)C2 |TLB:23:26:29:33.32.31,6:9:12:16.15.14,THB:10:11:14:18.9.17,10:9:12.11.16:14,27:26:29.28.33:31,27:28:31:35.26.34,17:9:12:16.15.14,17:15:12:18.10.9,34:26:29:33.32.31,34:32:29:35.26.27|
Show InChI InChI=1S/C33H40N2S/c36-31(34-29-5-1-27(2-6-29)32-15-21-9-22(16-32)11-23(10-21)17-32)35-30-7-3-28(4-8-30)33-18-24-12-25(19-33)14-26(13-24)20-33/h1-8,21-26H,9-20H2,(H2,34,35,36)
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n/an/a 1.53E+4n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274230
PNG
(CHEMBL4130292)
Show SMILES CCC(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccccc1 |TLB:3:4:7:11.10.9,THB:5:6:9:13.4.12,5:4:7.6.11:9,12:4:7:11.10.9,12:10:7:13.5.4|
Show InChI InChI=1S/C21H30N2S/c1-2-18(22-20(24)23-19-6-4-3-5-7-19)14-21-11-15-8-16(12-21)10-17(9-15)13-21/h3-7,15-18H,2,8-14H2,1H3,(H2,22,23,24)
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n/an/a 5.02E+4n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50274271
PNG
(CHEMBL4128031)
Show SMILES CC(NC(=S)Nc1ccc(cc1)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 |TLB:1:22:25:29.28.27,THB:30:22:25:29.28.27,30:28:25:31.23.22,13:12:15.14.19:17,13:14:17:21.12.20,20:12:15:19.18.17,20:18:15:21.12.13,23:24:27:31.22.30,23:22:25.24.29:27|
Show InChI InChI=1S/C29H40N2S/c1-18(28-12-19-6-20(13-28)8-21(7-19)14-28)30-27(32)31-26-4-2-25(3-5-26)29-15-22-9-23(16-29)11-24(10-22)17-29/h2-5,18-24H,6-17H2,1H3,(H2,30,31,32)
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n/an/a 5.74E+4n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate...

Bioorg Med Chem Lett 28: 2302-2313 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.024
BindingDB Entry DOI: 10.7270/Q2222X8F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%