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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Bifunctional epoxide hydrolase 2' and Ligand = 'BDBM50100520'   
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))
BDBM50100520
PNG
(CHEMBL3327077 | US10377744, Compound No. 2422 | US...)
Show SMILES CC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C17H22F3N3O3/c1-11(2)15(24)23-9-7-13(8-10-23)22-16(25)21-12-3-5-14(6-4-12)26-17(18,19)20/h3-6,11,13H,7-10H2,1-2H3,(H2,21,22,25)
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US Patent
0.310n/an/an/an/an/an/an/an/a



Eicosis, LLC

US Patent


Assay 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-...


US Patent US10377744 (2019)


BindingDB Entry DOI: 10.7270/Q2N3009K
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100520
PNG
(CHEMBL3327077 | US10377744, Compound No. 2422 | US...)
Show SMILES CC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C17H22F3N3O3/c1-11(2)15(24)23-9-7-13(8-10-23)22-16(25)21-12-3-5-14(6-4-12)26-17(18,19)20/h3-6,11,13H,7-10H2,1-2H3,(H2,21,22,25)
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US Patent
0.310n/an/an/an/an/an/an/an/a


TBA

Assay 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...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Q81H7M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100520
PNG
(CHEMBL3327077 | US10377744, Compound No. 2422 | US...)
Show SMILES CC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C17H22F3N3O3/c1-11(2)15(24)23-9-7-13(8-10-23)22-16(25)21-12-3-5-14(6-4-12)26-17(18,19)20/h3-6,11,13H,7-10H2,1-2H3,(H2,21,22,25)
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Article
PubMed
0.310n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100520
PNG
(CHEMBL3327077 | US10377744, Compound No. 2422 | US...)
Show SMILES CC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C17H22F3N3O3/c1-11(2)15(24)23-9-7-13(8-10-23)22-16(25)21-12-3-5-14(6-4-12)26-17(18,19)20/h3-6,11,13H,7-10H2,1-2H3,(H2,21,22,25)
PDB

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CHEMBL
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PC sid
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US Patent
0.660n/an/an/an/an/an/an/an/a


TBA

Assay 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...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Q81H7M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)
BDBM50100520
PNG
(CHEMBL3327077 | US10377744, Compound No. 2422 | US...)
Show SMILES CC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C17H22F3N3O3/c1-11(2)15(24)23-9-7-13(8-10-23)22-16(25)21-12-3-5-14(6-4-12)26-17(18,19)20/h3-6,11,13H,7-10H2,1-2H3,(H2,21,22,25)
PDB
MMDB

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PC sid
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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase using [3H]-t-DPPO as a substrate by radiometric assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair