Compile Data Set for Download or QSAR
Found 5 Enz. Inhib. hit(s) with Target = 'Bifunctional epoxide hydrolase 2' and Ligand = 'BDBM409005'
TargetBifunctional epoxide hydrolase 2(Homo sapiens (Human))
Eicosis, LLC

US Patent
LigandPNGBDBM409005(US10377744, Compound No. 26 | US11123311, Compound...)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)c(F)c1
Show InChI InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1
Affinity DataKi: <0.0500nMAssay Description:FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-...More data for this Ligand-Target Pair
TargetBifunctional epoxide hydrolase 2(Homo sapiens (Human))
Eicosis, LLC

US Patent
LigandPNGBDBM409005(US10377744, Compound No. 26 | US11123311, Compound...)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)c(F)c1
Show InChI InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1
Affinity DataKi: <0.0500nMAssay Description:FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-...More data for this Ligand-Target Pair
TargetBifunctional epoxide hydrolase 2(Homo sapiens (Human))
Eicosis, LLC

US Patent
LigandPNGBDBM409005(US10377744, Compound No. 26 | US11123311, Compound...)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)c(F)c1
Show InChI InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1
Affinity DataKi: <0.0500nMAssay Description:Inhibition of recombinant human sEH expressed in baculovirus expression system assessed as reduction in ACPU binding incubated for 1 hr by FRET displ...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetBifunctional epoxide hydrolase 2(Homo sapiens (Human))
Eicosis, LLC

US Patent
LigandPNGBDBM409005(US10377744, Compound No. 26 | US11123311, Compound...)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)c(F)c1
Show InChI InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1
Affinity DataKi: <0.0500nMAssay Description:Binding affinity to purified recombinant human sEH by FRET-displacement assayMore data for this Ligand-Target Pair
TargetBifunctional epoxide hydrolase 2(Homo sapiens (Human))
Eicosis, LLC

US Patent
LigandPNGBDBM409005(US10377744, Compound No. 26 | US11123311, Compound...)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)c(F)c1
Show InChI InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1
Affinity DataKi: <0.0500nMAssay Description:Any of a number of standard assays for determining epoxide hydrolase activity can be used to determine inhibition of sEH. For example, suitable assay...More data for this Ligand-Target Pair