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10 molecules are shown

Wt: 316.3
BDBM50297413
Purchase
Wt: 510.5
BDBM50297414
Wt: 376.3
BDBM50297416
Wt: 429.4
BDBM50297417
Wt: 315.4
BDBM50297396
Purchase
Wt: 352.3
BDBM50297398
Wt: 436.4
BDBM50297400
Wt: 489.5
BDBM50297401
Wt: 368.3
BDBM50297402
Wt: 262.3
BDBM50336821

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50297413,50297414,50297416,50297417,50297396,50297398,50297400,50297401,50297402,50336821   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50297396
PNG
(CHEMBL556303 | N-[3,3-Bis-(4-fluorophenyl)-propyl]...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H21NO/c24-22(20-14-8-3-9-15-20)23-17-16-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,21H,16-17H2,(H,23,24)
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n/an/a 7.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50336821
PNG
(4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide |...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H14N2O/c18-11-12-6-8-14(9-7-12)17(20)19-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,19,20)/t15-,16+/m1/s1
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n/an/a 565n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in cell free system


J Med Chem 54: 851-7 (2012)


Article DOI: 10.1021/jm101273e
BindingDB Entry DOI: 10.7270/Q2M046F1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297400
PNG
((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50297401
PNG
(CHEMBL562081 | N-[3-(4-Fluorophenyl)-3-(4-methanes...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c1ccc(cc1)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H24FNO5S2/c1-32(28,29)21-11-5-18(6-12-21)23(17-3-9-20(25)10-4-17)15-16-26-24(27)19-7-13-22(14-8-19)33(2,30)31/h3-14,23H,15-16H2,1-2H3,(H,26,27)
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50297402
PNG
(CHEMBL563417 | N-[4,4-Bis-(4-fluorophenyl)-propyl]...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)c1ccc(=O)[nH]c1)c1ccc(F)cc1
Show InChI InChI=1S/C21H18F2N2O2/c22-17-6-1-14(2-7-17)19(15-3-8-18(23)9-4-15)11-12-24-21(27)16-5-10-20(26)25-13-16/h1-10,13,19H,11-12H2,(H,24,27)(H,25,26)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50297400
PNG
((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50297400
PNG
((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50297413
PNG
(CHEMBL560537 | N-(3,3-diphenyl-propyl)-nicotinamid...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50297400
PNG
((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50297413
PNG
(CHEMBL560537 | N-(3,3-diphenyl-propyl)-nicotinamid...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50297400
PNG
((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2J2


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297400
PNG
((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
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n/an/an/an/a 0.140n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid a...


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297414
PNG
(CHEMBL556234 | N-[3-(4-Fluorophenyl)-3-(4-methanes...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22F4N2O4S/c1-35(32,33)20-9-4-17(5-10-20)21(16-2-7-19(25)8-3-16)12-13-29-23(31)18-6-11-22(30-14-18)34-15-24(26,27)28/h2-11,14,21H,12-13,15H2,1H3,(H,29,31)
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n/an/an/an/a 0.300n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid a...


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297400
PNG
((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
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n/an/an/an/a 0.300n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid a...


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297401
PNG
(CHEMBL562081 | N-[3-(4-Fluorophenyl)-3-(4-methanes...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c1ccc(cc1)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H24FNO5S2/c1-32(28,29)21-11-5-18(6-12-21)23(17-3-9-20(25)10-4-17)15-16-26-24(27)19-7-13-22(14-8-19)33(2,30)31/h3-14,23H,15-16H2,1-2H3,(H,26,27)
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n/an/an/an/a 0.400n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid a...


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297414
PNG
(CHEMBL556234 | N-[3-(4-Fluorophenyl)-3-(4-methanes...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22F4N2O4S/c1-35(32,33)20-9-4-17(5-10-20)21(16-2-7-19(25)8-3-16)12-13-29-23(31)18-6-11-22(30-14-18)34-15-24(26,27)28/h2-11,14,21H,12-13,15H2,1H3,(H,29,31)
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50297413
PNG
(CHEMBL560537 | N-(3,3-diphenyl-propyl)-nicotinamid...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)
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n/an/a 4.80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297402
PNG
(CHEMBL563417 | N-[4,4-Bis-(4-fluorophenyl)-propyl]...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)c1ccc(=O)[nH]c1)c1ccc(F)cc1
Show InChI InChI=1S/C21H18F2N2O2/c22-17-6-1-14(2-7-17)19(15-3-8-18(23)9-4-15)11-12-24-21(27)16-5-10-20(26)25-13-16/h1-10,13,19H,11-12H2,(H,24,27)(H,25,26)
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297416
PNG
(4-Cyano-N-[3,3-bis-(4-fluorophenyl)-propyl]-benzam...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C23H18F2N2O/c24-20-9-5-17(6-10-20)22(18-7-11-21(25)12-8-18)13-14-27-23(28)19-3-1-16(15-26)2-4-19/h1-12,22H,13-14H2,(H,27,28)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297417
PNG
(CHEMBL551338 | N-[3,3-Bis-(4-fluorophenyl)-propyl]...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)NCCC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H21F2NO3S/c1-30(28,29)21-12-6-18(7-13-21)23(27)26-15-14-22(16-2-8-19(24)9-3-16)17-4-10-20(25)11-5-17/h2-13,22H,14-15H2,1H3,(H,26,27)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297396
PNG
(CHEMBL556303 | N-[3,3-Bis-(4-fluorophenyl)-propyl]...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H21NO/c24-22(20-14-8-3-9-15-20)23-17-16-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,21H,16-17H2,(H,23,24)
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n/an/a 5.10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297400
PNG
((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50297414
PNG
(CHEMBL556234 | N-[3-(4-Fluorophenyl)-3-(4-methanes...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22F4N2O4S/c1-35(32,33)20-9-4-17(5-10-20)21(16-2-7-19(25)8-3-16)12-13-29-23(31)18-6-11-22(30-14-18)34-15-24(26,27)28/h2-11,14,21H,12-13,15H2,1H3,(H,29,31)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50297400
PNG
((S)-4-Cyano-N-[3-(4-fluorophenyl)-3-(4-methanesulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297413
PNG
(CHEMBL560537 | N-(3,3-diphenyl-propyl)-nicotinamid...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297401
PNG
(CHEMBL562081 | N-[3-(4-Fluorophenyl)-3-(4-methanes...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c1ccc(cc1)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H24FNO5S2/c1-32(28,29)21-11-5-18(6-12-21)23(17-3-9-20(25)10-4-17)15-16-26-24(27)19-7-13-22(14-8-19)33(2,30)31/h3-14,23H,15-16H2,1-2H3,(H,26,27)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50297398
PNG
(CHEMBL563216 | N-[3,3-Bis-(4-fluorophenyl)-propyl]...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)c1cccnc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H18F2N2O/c22-18-7-3-15(4-8-18)20(16-5-9-19(23)10-6-16)11-13-25-21(26)17-2-1-12-24-14-17/h1-10,12,14,20H,11,13H2,(H,25,26)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50297416
PNG
(4-Cyano-N-[3,3-bis-(4-fluorophenyl)-propyl]-benzam...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)c1ccc(cc1)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C23H18F2N2O/c24-20-9-5-17(6-10-20)22(18-7-11-21(25)12-8-18)13-14-27-23(28)19-3-1-16(15-26)2-4-19/h1-12,22H,13-14H2,(H,27,28)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50297417
PNG
(CHEMBL551338 | N-[3,3-Bis-(4-fluorophenyl)-propyl]...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)NCCC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H21F2NO3S/c1-30(28,29)21-12-6-18(7-13-21)23(27)26-15-14-22(16-2-8-19(24)9-3-16)17-4-10-20(25)11-5-17/h2-13,22H,14-15H2,1H3,(H,26,27)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297413
PNG
(CHEMBL560537 | N-(3,3-diphenyl-propyl)-nicotinamid...)
Show SMILES O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
Show InChI InChI=1S/C21H20N2O/c24-21(19-12-7-14-22-16-19)23-15-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,16,20H,13,15H2,(H,23,24)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble EH


Bioorg Med Chem Lett 19: 5864-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.074
BindingDB Entry DOI: 10.7270/Q27944SC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50297398
PNG
(CHEMBL563216 | N-[3,3-Bis-(4-fluorophenyl)-propyl]...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)c1cccnc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H18F2N2O/c22-18-7-3-15(4-8-18)20(16-5-9-19(23)10-6-16)11-13-25-21(26)17-2-1-12-24-14-17/h1-10,12,14,20H,11,13H2,(H,25,26)
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


J Med Chem 52: 5880-95 (2009)


Article DOI: 10.1021/jm9005302
BindingDB Entry DOI: 10.7270/Q2BG2P2G
More data for this
Ligand-Target Pair