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Compile Data Set for Download or QSAR

Found 242 hits with Last Name = 'lee' and Initial = 're'   
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 hydratase


(Homo sapiens (Human))
BDBM50351226
PNG
(CHEMBL1818404)
Show SMILES Cc1ccc(NC(=O)NC2CCCCCCC2)cc1Cl
Show InChI InChI=1S/C16H23ClN2O/c1-12-9-10-14(11-15(12)17)19-16(20)18-13-7-5-3-2-4-6-8-13/h9-11,13H,2-8H2,1H3,(H2,18,19,20)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351248
PNG
(CHEMBL1818384)
Show SMILES Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F |TLB:18:17:15:11.12.13,THB:8:9:15:11.12.13,18:12:9.17.16:15,13:12:9:16.14.15,13:14:9:11.18.12,(-9.43,3.25,;-8.09,2.48,;-6.76,3.25,;-5.43,2.49,;-5.42,.94,;-4.09,.17,;-2.75,.94,;-2.76,2.48,;-1.42,.17,;-.09,.95,;1.13,2.21,;2.44,1.7,;3.84,2.02,;3.88,3.55,;2.49,4.15,;1.14,3.69,;1.43,2.93,;1.41,1.35,;2.82,.76,;-6.76,.17,;-6.76,-1.37,;-8.09,.94,;-9.43,.17,)|
Show InChI InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50194500
PNG
(1-adamantan-1-yl-3-[4-(4-fluoro-phenoxy)-cyclohexy...)
Show SMILES Fc1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wD:9.12,6.5,TLB:15:16:19:23.22.21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,(23.93,-16.11,;24.66,-14.74,;23.84,-13.43,;24.56,-12.07,;26.1,-12.02,;26.82,-10.66,;26,-9.35,;24.46,-9.4,;23.64,-8.1,;24.37,-6.75,;25.9,-6.67,;26.72,-7.99,;23.55,-5.45,;22,-5.51,;21.18,-4.2,;21.29,-6.87,;19.75,-6.93,;19.3,-8.5,;17.78,-8.52,;16.56,-9.49,;17.17,-7.85,;16.59,-6.47,;17.66,-5.52,;17.17,-7.05,;19.17,-5.51,;18.59,-7.79,;26.92,-13.32,;26.2,-14.68,)|
Show InChI InChI=1S/C23H31FN2O2/c24-18-1-5-20(6-2-18)28-21-7-3-19(4-8-21)25-22(27)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H2,25,26,27)/t15?,16?,17?,19-,21+,23?
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351228
PNG
(CHEMBL1817677)
Show SMILES Cc1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1Cl |TLB:13:14:11.12.17:18,THB:13:12:18:19.14.15,15:14:11:17.16.18,15:16:11:19.13.14|
Show InChI InChI=1S/C19H25ClN2O/c1-12-2-3-16(7-17(12)20)22-18(23)21-11-19-8-13-4-14(9-19)6-15(5-13)10-19/h2-3,7,13-15H,4-6,8-11H2,1H3,(H2,21,22,23)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351222
PNG
(CHEMBL1818408)
Show SMILES Fc1c(NC(=O)NC2CCCCCCC2)cccc1C(F)(F)F
Show InChI InChI=1S/C16H20F4N2O/c17-14-12(16(18,19)20)9-6-10-13(14)22-15(23)21-11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2,(H2,21,22,23)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM53878
PNG
(4,5-dimethoxy-2-[2-(5-phenylthieno[2,3-d]pyrimidin...)
Show SMILES COc1cc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(cc1OC)C(O)=O
Show InChI InChI=1S/C23H19N3O5S2/c1-30-17-8-14(23(28)29)16(9-18(17)31-2)26-19(27)11-33-22-20-15(13-6-4-3-5-7-13)10-32-21(20)24-12-25-22/h3-10,12H,11H2,1-2H3,(H,26,27)(H,28,29)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351248
PNG
(CHEMBL1818384)
Show SMILES Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F |TLB:18:17:15:11.12.13,THB:8:9:15:11.12.13,18:12:9.17.16:15,13:12:9:16.14.15,13:14:9:11.18.12,(-9.43,3.25,;-8.09,2.48,;-6.76,3.25,;-5.43,2.49,;-5.42,.94,;-4.09,.17,;-2.75,.94,;-2.76,2.48,;-1.42,.17,;-.09,.95,;1.13,2.21,;2.44,1.7,;3.84,2.02,;3.88,3.55,;2.49,4.15,;1.14,3.69,;1.43,2.93,;1.41,1.35,;2.82,.76,;-6.76,.17,;-6.76,-1.37,;-8.09,.94,;-9.43,.17,)|
Show InChI InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351242
PNG
(CHEMBL1818390)
Show SMILES Fc1ccc(NC(=O)NC2CCCCCCC2)c(F)c1F
Show InChI InChI=1S/C15H19F3N2O/c16-11-8-9-12(14(18)13(11)17)20-15(21)19-10-6-4-2-1-3-5-7-10/h8-10H,1-7H2,(H2,19,20,21)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351243
PNG
(CHEMBL1818389)
Show SMILES CC1(C)C2CC1C(CNC(=O)Nc1ccc(F)c(F)c1F)CC2
Show InChI InChI=1S/C17H21F3N2O/c1-17(2)10-4-3-9(11(17)7-10)8-21-16(23)22-13-6-5-12(18)14(19)15(13)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,21,22,23)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351244
PNG
(CHEMBL1818388)
Show SMILES CC1C2CC(CC1NC(=O)Nc1ccc(F)c(F)c1F)C2(C)C
Show InChI InChI=1S/C17H21F3N2O/c1-8-10-6-9(17(10,2)3)7-13(8)22-16(23)21-12-5-4-11(18)14(19)15(12)20/h4-5,8-10,13H,6-7H2,1-3H3,(H2,21,22,23)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351245
PNG
(CHEMBL1818387)
Show SMILES CCCCCCCNC(=O)Nc1ccc(F)c(F)c1F
Show InChI InChI=1S/C14H19F3N2O/c1-2-3-4-5-6-9-18-14(20)19-11-8-7-10(15)12(16)13(11)17/h7-8H,2-6,9H2,1H3,(H2,18,19,20)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351246
PNG
(CHEMBL1818386)
Show SMILES Fc1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)c(F)c1F |TLB:13:14:11.12.17:18,THB:13:12:18:19.14.15,15:14:11:17.16.18,15:16:11:19.13.14|
Show InChI InChI=1S/C18H21F3N2O/c19-13-1-2-14(16(21)15(13)20)23-17(24)22-9-18-6-10-3-11(7-18)5-12(4-10)8-18/h1-2,10-12H,3-9H2,(H2,22,23,24)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351247
PNG
(CHEMBL1818385)
Show SMILES Fc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c(F)c1F |TLB:8:9:12:16.14.15,THB:14:13:10:16.15.17,14:15:12.13.18:10,17:15:12:18.9.10,17:9:12:16.14.15|
Show InChI InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351223
PNG
(CHEMBL1818407)
Show SMILES CCCCCCCNC(=O)Nc1cccc(c1F)C(F)(F)F
Show InChI InChI=1S/C15H20F4N2O/c1-2-3-4-5-6-10-20-14(22)21-12-9-7-8-11(13(12)16)15(17,18)19/h7-9H,2-6,10H2,1H3,(H2,20,21,22)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383471
PNG
(CHEMBL2031812)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2 |TLB:16:17:20:24.23.22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17|
Show InChI InChI=1S/C23H26N2O2/c26-22(25-23-13-16-10-17(14-23)12-18(11-16)15-23)24-19-6-8-21(9-7-19)27-20-4-2-1-3-5-20/h1-9,16-18H,10-15H2,(H2,24,25,26)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351237
PNG
(CHEMBL1818395)
Show SMILES CC(=O)c1cccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c1 |TLB:21:20:18:14.15.16,THB:11:12:18:14.15.16,21:15:12.20.19:18,16:15:12:19.17.18,16:17:12:14.21.15,(25.6,-26.26,;26.93,-27.03,;26.93,-28.57,;28.27,-26.26,;28.27,-24.72,;29.6,-23.95,;30.93,-24.71,;30.94,-26.26,;32.27,-27.03,;33.61,-26.26,;33.6,-24.72,;34.94,-27.03,;36.27,-26.25,;37.47,-24.98,;38.79,-25.47,;40.19,-25.12,;40.21,-23.59,;38.8,-23.01,;37.46,-23.49,;37.76,-24.25,;37.77,-25.83,;39.18,-26.4,;29.6,-27.03,)|
Show InChI InChI=1S/C19H24N2O2/c1-11(22)14-3-2-4-17(10-14)20-19(23)21-18-15-6-12-5-13(8-15)9-16(18)7-12/h2-4,10,12-13,15-16,18H,5-9H2,1H3,(H2,20,21,23)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351229
PNG
(CHEMBL1818402)
Show SMILES CCCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3 |TLB:20:19:17:13.14.15,THB:20:14:11.19.18:17,15:14:11:18.16.17,15:16:11:13.20.14,10:11:17:13.14.15,(27.29,-48.43,;28.62,-49.2,;29.96,-48.43,;31.29,-49.2,;32.62,-48.43,;33.96,-49.2,;35.29,-48.43,;36.63,-49.2,;37.96,-48.42,;37.96,-46.88,;39.3,-49.19,;40.63,-48.42,;41.83,-47.14,;43.15,-47.63,;44.54,-47.29,;44.56,-45.76,;43.16,-45.18,;41.82,-45.66,;42.12,-46.42,;42.12,-48,;43.54,-48.56,)|
Show InChI InChI=1S/C18H32N2O/c1-2-3-4-5-6-7-19-18(21)20-17-15-9-13-8-14(11-15)12-16(17)10-13/h13-17H,2-12H2,1H3,(H2,19,20,21)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383462
PNG
(CHEMBL2031797)
Show SMILES Ic1ccc(NC(=O)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/C17H21IN2O/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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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435158
PNG
(CHEMBL2392762)
Show SMILES Cc1noc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1Cl |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/C15H20ClN3O2/c1-8-12(16)13(21-19-8)17-14(20)18-15-5-9-2-10(6-15)4-11(3-9)7-15/h9-11H,2-7H2,1H3,(H2,17,18,20)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 1...


Bioorg Med Chem 21: 2587-99 (2013)


Article DOI: 10.1016/j.bmc.2013.02.028
BindingDB Entry DOI: 10.7270/Q2DR2WXJ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50217458
PNG
(CHEMBL244192 | cis-1-adamantan-1-yl-3-[4-(4-methox...)
Show SMILES COc1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:10.13,7.6,TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22,(5.89,-12.26,;5.07,-10.96,;3.53,-11.02,;2.8,-12.38,;1.27,-12.43,;.45,-11.13,;-1.09,-11.18,;-1.81,-12.54,;-3.35,-12.6,;-4.07,-13.97,;-3.26,-15.26,;-1.71,-15.21,;-.99,-13.85,;-3.97,-16.62,;-5.51,-16.68,;-6.33,-15.38,;-6.23,-18.05,;-7.77,-18.11,;-8.78,-19.39,;-10.19,-18.82,;-11.69,-19.24,;-10.49,-17.97,;-10.5,-16.48,;-9.15,-16.01,;-10.19,-17.24,;-7.75,-16.58,;-9.17,-18.46,;1.17,-9.77,;2.7,-9.71,)|
Show InChI InChI=1S/C24H34N2O3/c1-28-20-6-8-22(9-7-20)29-21-4-2-19(3-5-21)25-23(27)26-24-13-16-10-17(14-24)12-18(11-16)15-24/h6-9,16-19,21H,2-5,10-15H2,1H3,(H2,25,26,27)/t16?,17?,18?,19-,21+,24?
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50217459
PNG
(CHEMBL243335 | trans-1-adamantan-1-yl-3-[4-(4-fluo...)
Show SMILES Fc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:6.5,wD:9.12,TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21,(31.83,-10.88,;30.29,-10.94,;29.56,-12.3,;28.03,-12.36,;27.21,-11.05,;25.67,-11.11,;24.95,-12.47,;25.77,-13.77,;25.05,-15.13,;23.5,-15.18,;22.68,-13.89,;23.41,-12.52,;22.79,-16.55,;21.25,-16.61,;20.42,-15.31,;20.53,-17.97,;18.99,-18.03,;17.98,-19.31,;16.57,-18.75,;15.07,-19.17,;16.27,-17.89,;16.26,-16.4,;17.6,-15.93,;16.56,-17.16,;19,-16.51,;17.59,-18.38,;27.92,-9.69,;29.46,-9.63,)|
Show InChI InChI=1S/C23H31FN2O2/c24-18-1-5-20(6-2-18)28-21-7-3-19(4-8-21)25-22(27)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H2,25,26,27)/t15?,16?,17?,19-,21-,23?
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383517
PNG
(CHEMBL2032045)
Show SMILES Clc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCCN1CCOCC1 |TLB:7:8:11:15.14.13,THB:9:10:13:17.8.16,9:8:11.10.15:13,16:8:11:15.14.13,16:14:11:17.9.8|
Show InChI InChI=1S/C23H32ClN3O3/c24-20-12-19(1-2-21(20)30-8-5-27-3-6-29-7-4-27)25-22(28)26-23-13-16-9-17(14-23)11-18(10-16)15-23/h1-2,12,16-18H,3-11,13-15H2,(H2,25,26,28)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435174
PNG
(CHEMBL2392747)
Show SMILES Nc1ccc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1 |TLB:16:17:20:24.23.22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17|
Show InChI InChI=1S/C23H28N4O3S/c24-18-1-3-20(4-2-18)27-31(29,30)21-7-5-19(6-8-21)25-22(28)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,27H,9-14,24H2,(H2,25,26,28)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 1...


Bioorg Med Chem 21: 2587-99 (2013)


Article DOI: 10.1016/j.bmc.2013.02.028
BindingDB Entry DOI: 10.7270/Q2DR2WXJ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435162
PNG
(CHEMBL2392758)
Show SMILES Cc1onc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1Br |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/C15H20BrN3O2/c1-8-12(16)13(19-21-8)17-14(20)18-15-5-9-2-10(6-15)4-11(3-9)7-15/h9-11H,2-7H2,1H3,(H2,17,18,19,20)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 1...


Bioorg Med Chem 21: 2587-99 (2013)


Article DOI: 10.1016/j.bmc.2013.02.028
BindingDB Entry DOI: 10.7270/Q2DR2WXJ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50196661
PNG
(12-(3-adamantan-1-yl-ureido)-dodecanoic acid butyl...)
Show SMILES CCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:21:22:25:29.28.27,THB:23:24:27:31.22.30,23:22:25.24.29:27,30:22:25:29.28.27,30:28:25:31.23.22|
Show InChI InChI=1S/C27H48N2O3/c1-2-3-15-32-25(30)13-11-9-7-5-4-6-8-10-12-14-28-26(31)29-27-19-22-16-23(20-27)18-24(17-22)21-27/h22-24H,2-21H2,1H3,(H2,28,29,31)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383470
PNG
(CHEMBL2031808)
Show SMILES CCOC(=O)COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |TLB:14:15:18:22.21.20,THB:16:17:20:24.15.23,16:15:18.17.22:20,23:15:18:22.21.20,23:21:18:24.16.15|
Show InChI InChI=1S/C21H28N2O4/c1-2-26-19(24)13-27-18-5-3-17(4-6-18)22-20(25)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16H,2,7-13H2,1H3,(H2,22,23,25)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383484
PNG
(CHEMBL2031931 | US8815951, 343)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)NC2CCCCC2)cc1
Show InChI InChI=1S/C14H17F3N2O2/c15-14(16,17)21-12-8-6-11(7-9-12)19-13(20)18-10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,18,19,20)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383482
PNG
(CHEMBL2031930)
Show SMILES CCOC(=O)C(F)(F)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |TLB:16:17:20:24.23.22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17|
Show InChI InChI=1S/C21H26F2N2O4/c1-2-28-18(26)21(22,23)29-17-5-3-16(4-6-17)24-19(27)25-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,24,25,27)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50217451
PNG
(CHEMBL427695 | trans-1-adamantan-1-yl-3-[4-(4-meth...)
Show SMILES COc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:7.6,wD:10.13,TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22,(5.84,-12.14,;5.02,-10.84,;3.48,-10.9,;2.76,-12.26,;1.22,-12.31,;.41,-11.01,;-1.13,-11.06,;-1.85,-12.42,;-1.04,-13.73,;-1.75,-15.08,;-3.3,-15.14,;-4.12,-13.84,;-3.39,-12.48,;-4.01,-16.5,;-5.55,-16.56,;-6.38,-15.26,;-6.27,-17.93,;-7.81,-17.99,;-8.82,-19.27,;-10.23,-18.7,;-11.73,-19.12,;-10.53,-17.85,;-10.54,-16.36,;-9.2,-15.88,;-10.24,-17.12,;-7.8,-16.46,;-9.21,-18.33,;1.12,-9.65,;2.66,-9.59,)|
Show InChI InChI=1S/C24H34N2O3/c1-28-20-6-8-22(9-7-20)29-21-4-2-19(3-5-21)25-23(27)26-24-13-16-10-17(14-24)12-18(11-16)15-24/h6-9,16-19,21H,2-5,10-15H2,1H3,(H2,25,26,27)/t16?,17?,18?,19-,21-,24?
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383473
PNG
(CHEMBL2031816)
Show SMILES O=C(Nc1cccc(Oc2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2 |TLB:16:17:20:24.23.22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17|
Show InChI InChI=1S/C23H26N2O2/c26-22(25-23-13-16-9-17(14-23)11-18(10-16)15-23)24-19-5-4-8-21(12-19)27-20-6-2-1-3-7-20/h1-8,12,16-18H,9-11,13-15H2,(H2,24,25,26)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383476
PNG
(CHEMBL2031923 | US8815951, 438)
Show SMILES O=C(NCCCc1ccccc1)NC12CC3CC(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/C20H28N2O/c23-19(21-8-4-7-15-5-2-1-3-6-15)22-20-12-16-9-17(13-20)11-18(10-16)14-20/h1-3,5-6,16-18H,4,7-14H2,(H2,21,22,23)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383503
PNG
(CHEMBL2031950)
Show SMILES O=C(N[C@H]1CC[C@@H](CC1)OC(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 |r,wU:3.2,wD:6.9,TLB:18:19:22:26.25.24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,(-5.11,-31.85,;-5.11,-33.39,;-3.77,-34.16,;-2.44,-33.39,;-2.44,-31.85,;-1.1,-31.08,;.23,-31.86,;.23,-33.4,;-1.1,-34.16,;1.57,-31.09,;2.9,-31.87,;2.9,-33.41,;4.24,-31.1,;5.56,-31.88,;6.9,-31.12,;6.9,-29.57,;5.56,-28.8,;4.23,-29.57,;-6.44,-34.16,;-7.77,-33.39,;-8.78,-34.67,;-10.19,-34.11,;-11.69,-34.53,;-10.49,-33.26,;-10.5,-31.76,;-9.15,-31.29,;-10.19,-32.52,;-7.76,-31.86,;-9.16,-33.74,)|
Show InChI InChI=1S/C24H32N2O3/c27-22(19-4-2-1-3-5-19)29-21-8-6-20(7-9-21)25-23(28)26-24-13-16-10-17(14-24)12-18(11-16)15-24/h1-5,16-18,20-21H,6-15H2,(H2,25,26,28)/t16?,17?,18?,20-,21-,24?
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351230
PNG
(CHEMBL1818401)
Show SMILES CCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3 |TLB:19:18:16:12.13.14,THB:19:13:10.18.17:16,14:13:10:17.15.16,14:15:10:12.19.13,9:10:16:12.13.14,(7.97,-49.69,;9.31,-48.92,;10.64,-49.69,;11.97,-48.92,;13.31,-49.69,;14.64,-48.92,;15.98,-49.69,;17.31,-48.91,;17.31,-47.37,;18.65,-49.68,;19.98,-48.91,;21.18,-47.63,;22.5,-48.12,;23.89,-47.78,;23.91,-46.25,;22.51,-45.67,;21.17,-46.15,;21.47,-46.91,;21.47,-48.49,;22.89,-49.05,)|
Show InChI InChI=1S/C17H30N2O/c1-2-3-4-5-6-18-17(20)19-16-14-8-12-7-13(10-14)11-15(16)9-12/h12-16H,2-11H2,1H3,(H2,18,19,20)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383479
PNG
(CHEMBL2031927 | US8815951, 180)
Show SMILES CC(C)c1ccc(NC(=O)NCC2CCCCC2)cc1
Show InChI InChI=1S/C17H26N2O/c1-13(2)15-8-10-16(11-9-15)19-17(20)18-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,18,19,20)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351239
PNG
(CHEMBL1818393)
Show SMILES O=C(NC1C2CC3CC(C2)CC1C3)Nc1ccc(cc1)C#N |TLB:12:11:9:5.6.7,THB:2:3:9:5.6.7,12:6:3.11.10:9,7:6:3:10.8.9,7:8:3:5.12.6,(-.96,-25.63,;-.96,-27.17,;.38,-27.94,;1.71,-27.17,;2.9,-25.89,;4.22,-26.38,;5.62,-26.04,;5.64,-24.51,;4.23,-23.93,;2.89,-24.41,;3.19,-25.16,;3.2,-26.75,;4.61,-27.31,;-2.29,-27.94,;-3.63,-27.17,;-4.96,-27.94,;-6.3,-27.17,;-6.29,-25.63,;-4.97,-24.86,;-3.63,-25.62,;-7.64,-24.85,;-8.97,-24.09,)|
Show InChI InChI=1S/C18H21N3O/c19-10-11-1-3-16(4-2-11)20-18(22)21-17-14-6-12-5-13(8-14)9-15(17)7-12/h1-4,12-15,17H,5-9H2,(H2,20,21,22)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50217460
PNG
(CHEMBL243125 | trans-1-adamantan-1-yl-3-[4-(4-brom...)
Show SMILES Brc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:6.5,wD:9.12,TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21,(34.33,3.61,;32.79,3.55,;32.06,2.19,;30.53,2.13,;29.71,3.44,;28.17,3.38,;27.45,2.02,;28.27,.71,;27.55,-.64,;26,-.7,;25.18,.6,;25.91,1.96,;25.29,-2.06,;23.75,-2.12,;22.92,-.82,;23.03,-3.49,;21.49,-3.55,;20.48,-4.82,;19.07,-4.26,;17.57,-4.68,;18.77,-3.41,;18.76,-1.92,;20.1,-1.44,;19.06,-2.67,;21.5,-2.02,;20.09,-3.89,;30.42,4.8,;31.96,4.86,)|
Show InChI InChI=1S/C23H31BrN2O2/c24-18-1-5-20(6-2-18)28-21-7-3-19(4-8-21)25-22(27)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H2,25,26,27)/t15?,16?,17?,19-,21-,23?
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50223391
PNG
(1-Adamantan-1-yl-3-{3-[2-(2-ethoxy-ethoxy)-ethoxy]...)
Show SMILES CCOCCOCCOc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 |TLB:17:18:21:25.24.23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18|
Show InChI InChI=1S/C23H34N2O4/c1-2-27-6-7-28-8-9-29-21-5-3-4-20(13-21)24-22(26)25-23-14-17-10-18(15-23)12-19(11-17)16-23/h3-5,13,17-19H,2,6-12,14-16H2,1H3,(H2,24,25,26)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50217470
PNG
(CHEMBL395988 | trans-1-adamantan-1-yl-3-(4-benzylo...)
Show SMILES O=C(N[C@H]1CC[C@@H](CC1)OCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 |wU:6.9,wD:3.2,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(22.51,-19.43,;23.33,-20.73,;24.87,-20.67,;25.59,-19.3,;27.13,-19.25,;27.85,-17.89,;27.03,-16.59,;25.49,-16.65,;24.77,-18.01,;27.75,-15.23,;29.29,-15.17,;30.01,-13.81,;31.55,-13.76,;32.27,-12.41,;31.46,-11.1,;29.92,-11.15,;29.19,-12.51,;22.61,-22.09,;21.08,-22.15,;20.06,-23.43,;18.65,-22.87,;17.16,-23.29,;18.35,-22.01,;18.34,-20.53,;19.69,-20.05,;18.65,-21.28,;21.09,-20.63,;19.68,-22.5,)|
Show InChI InChI=1S/C24H34N2O2/c27-23(26-24-13-18-10-19(14-24)12-20(11-18)15-24)25-21-6-8-22(9-7-21)28-16-17-4-2-1-3-5-17/h1-5,18-22H,6-16H2,(H2,25,26,27)/t18?,19?,20?,21-,22-,24?
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351241
PNG
(CHEMBL1818391)
Show SMILES Fc1ccc(NC(=O)NC2CCCCC2)c(F)c1F
Show InChI InChI=1S/C13H15F3N2O/c14-9-6-7-10(12(16)11(9)15)18-13(19)17-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,17,18,19)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383478
PNG
(CHEMBL2031926)
Show SMILES CCCCCO[C@H]1CC[C@@H](CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 |r,wU:6.5,wD:9.12,TLB:15:16:19:23.22.21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,(42.92,-15.73,;41.59,-14.96,;40.25,-15.72,;38.92,-14.95,;37.58,-15.71,;36.25,-14.94,;34.92,-15.7,;34.91,-17.24,;33.58,-18.01,;32.24,-17.24,;32.24,-15.69,;33.58,-14.93,;30.91,-18.01,;29.57,-17.24,;29.58,-15.7,;28.24,-18.01,;26.91,-17.24,;25.9,-18.52,;24.49,-17.96,;22.99,-18.38,;24.19,-17.1,;24.18,-15.61,;25.53,-15.14,;24.49,-16.37,;26.92,-15.71,;25.52,-17.59,)|
Show InChI InChI=1S/C22H38N2O2/c1-2-3-4-9-26-20-7-5-19(6-8-20)23-21(25)24-22-13-16-10-17(14-22)12-18(11-16)15-22/h16-20H,2-15H2,1H3,(H2,23,24,25)/t16?,17?,18?,19-,20-,22?
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM25733
PNG
(CHEMBL476614 | Urea-based compound, 14 | methyl 4-...)
Show SMILES COC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O |TLB:19:14:21:18.17.20,THB:13:14:17:21.20.12|
Show InChI InChI=1S/C19H24N2O4/c1-25-17(23)15-3-2-14(7-16(15)22)20-18(24)21-19-8-11-4-12(9-19)6-13(5-11)10-19/h2-3,7,11-13,22H,4-6,8-10H2,1H3,(H2,20,21,24)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383494
PNG
(CHEMBL2031941)
Show SMILES CCOCCOCCOCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:18:19:22:26.25.24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19|
Show InChI InChI=1S/C23H42N2O4/c1-2-27-9-10-29-12-11-28-8-6-4-3-5-7-24-22(26)25-23-16-19-13-20(17-23)15-21(14-19)18-23/h19-21H,2-18H2,1H3,(H2,24,25,26)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383469
PNG
(CHEMBL2031807)
Show SMILES CC(=O)c1cccc(NC(=O)NC23CC4CC(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/C19H24N2O2/c1-12(22)16-3-2-4-17(8-16)20-18(23)21-19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,13-15H,5-7,9-11H2,1H3,(H2,20,21,23)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383510
PNG
(CHEMBL2031951)
Show SMILES C=CCO[C@@H]1CC[C@@H](CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 |r,wD:7.10,4.3,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,(44.74,-48.95,;43.41,-48.18,;42.07,-48.94,;40.74,-48.16,;39.4,-48.93,;39.39,-50.47,;38.06,-51.23,;36.73,-50.46,;36.73,-48.92,;38.07,-48.15,;35.4,-51.23,;34.06,-50.46,;34.06,-48.92,;32.73,-51.23,;31.4,-50.47,;30.39,-51.74,;28.98,-51.19,;27.48,-51.61,;28.68,-50.33,;28.67,-48.84,;30.02,-48.37,;28.98,-49.59,;31.41,-48.94,;30.01,-50.81,)|
Show InChI InChI=1S/C20H32N2O2/c1-2-7-24-18-5-3-17(4-6-18)21-19(23)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h2,14-18H,1,3-13H2,(H2,21,22,23)/t14?,15?,16?,17-,18+,20?
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50217454
PNG
(CHEMBL395738 | cis-1-adamantan-1-yl-3-[4-(2,6-difl...)
Show SMILES Fc1cccc(F)c1CO[C@@H]1CC[C@@H](CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 |wU:13.17,10.10,TLB:19:20:23.22.27:25,THB:21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20,19:20:23:27.26.25,(3.82,2.41,;3.01,3.72,;3.73,5.07,;2.92,6.38,;1.38,6.33,;.65,4.97,;-.89,4.91,;1.47,3.67,;.75,2.31,;-.79,2.25,;-1.51,.89,;-3.05,.83,;-3.77,-.53,;-2.96,-1.83,;-1.41,-1.77,;-.69,-.42,;-3.67,-3.19,;-5.21,-3.25,;-6.03,-1.95,;-5.93,-4.61,;-7.47,-4.68,;-8.48,-5.95,;-9.89,-5.39,;-11.39,-5.81,;-10.19,-4.53,;-10.2,-3.05,;-8.85,-2.57,;-9.89,-3.8,;-7.45,-3.15,;-8.86,-5.02,)|
Show InChI InChI=1S/C24H32F2N2O2/c25-21-2-1-3-22(26)20(21)14-30-19-6-4-18(5-7-19)27-23(29)28-24-11-15-8-16(12-24)10-17(9-15)13-24/h1-3,15-19H,4-14H2,(H2,27,28,29)/t15?,16?,17?,18-,19+,24?
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n/an/a 1.40n/an/an/an/an/an/a



Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383504
PNG
(CHEMBL2031802)
Show SMILES FC(F)C(F)(F)Oc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 |TLB:15:16:19:23.22.21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16|
Show InChI InChI=1S/C19H22F4N2O2/c20-16(21)19(22,23)27-15-3-1-2-14(7-15)24-17(26)25-18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13,16H,4-6,8-10H2,(H2,24,25,26)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50217448
PNG
(CHEMBL242459 | US9029401, 1471 (t-AUCB) | trans-4-...)
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:8.7,wD:11.14,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(19.63,-26.42,;18.81,-25.12,;19.53,-23.76,;17.27,-25.17,;16.54,-26.54,;15.01,-26.59,;14.19,-25.28,;12.65,-25.34,;11.93,-26.7,;12.75,-28.01,;12.03,-29.36,;10.48,-29.42,;9.67,-28.12,;10.39,-26.76,;9.77,-30.78,;8.23,-30.84,;7.41,-29.54,;7.51,-32.21,;5.97,-32.27,;4.96,-33.54,;3.55,-32.98,;2.06,-33.4,;3.25,-32.13,;3.24,-30.64,;4.59,-30.16,;3.55,-31.39,;5.99,-30.74,;4.58,-32.61,;14.91,-23.93,;16.44,-23.87,)|
Show InChI InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15?,16?,17?,19-,21-,24?
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n/an/a 1.5n/an/an/an/an/an/a



Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50351227
PNG
(CHEMBL1818403)
Show SMILES CCCCCCCNC(=O)Nc1ccc(C)c(Cl)c1
Show InChI InChI=1S/C15H23ClN2O/c1-3-4-5-6-7-10-17-15(19)18-13-9-8-12(2)14(16)11-13/h8-9,11H,3-7,10H2,1-2H3,(H2,17,18,19)
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n/an/a 1.60n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay


Bioorg Med Chem 19: 5585-95 (2011)


Article DOI: 10.1016/j.bmc.2011.07.034
BindingDB Entry DOI: 10.7270/Q2V69JZ1
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383477
PNG
(CHEMBL2031924)
Show SMILES CCOC(=O)c1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |r,wD:13.16,10.9,TLB:19:20:23:27.26.25,THB:21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20,(27.44,-6.3,;27.45,-4.76,;26.11,-3.99,;24.78,-4.75,;24.77,-6.29,;23.45,-3.98,;22.11,-4.74,;20.78,-3.97,;20.79,-2.43,;19.46,-1.65,;18.12,-2.42,;18.11,-3.96,;16.78,-4.72,;15.45,-3.95,;15.45,-2.41,;16.79,-1.64,;14.12,-4.72,;12.78,-3.95,;12.78,-2.41,;11.45,-4.72,;10.12,-3.95,;9.11,-5.23,;7.7,-4.67,;6.2,-5.09,;7.4,-3.82,;7.39,-2.33,;8.74,-1.85,;7.7,-3.08,;10.13,-2.43,;8.73,-4.3,;22.12,-1.66,;23.45,-2.43,)|
Show InChI InChI=1S/C26H36N2O4/c1-2-31-24(29)20-3-7-22(8-4-20)32-23-9-5-21(6-10-23)27-25(30)28-26-14-17-11-18(15-26)13-19(12-17)16-26/h3-4,7-8,17-19,21,23H,2,5-6,9-16H2,1H3,(H2,27,28,30)/t17?,18?,19?,21-,23+,26?
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50383472
PNG
(CHEMBL2031814)
Show SMILES O=C(Nc1ccc(cc1)C(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 |TLB:17:18:21:25.24.23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18|
Show InChI InChI=1S/C24H26N2O2/c27-22(19-4-2-1-3-5-19)20-6-8-21(9-7-20)25-23(28)26-24-13-16-10-17(14-24)12-18(11-16)15-24/h1-9,16-18H,10-15H2,(H2,25,26,28)
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Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair
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