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10 molecules are shown

Wt: 369.4
BDBM50330097
Wt: 409.3
BDBM50330098
Wt: 409.3
BDBM50330099
Wt: 408.3
BDBM50330100
Wt: 409.3
BDBM50330101
Wt: 423.3
BDBM50330102
Wt: 409.3
BDBM50330103
Wt: 409.3
BDBM50330104
Wt: 410.3
BDBM50330106
Wt: 410.3
BDBM50330107

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50330097,50330098,50330099,50330100,50330101,50330102,50330103,50330104,50330106,50330107   
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 hydratase


(Homo sapiens (Human))
BDBM50330097
PNG
(CHEMBL1234565 | N-(4-(5-ethyl-3-(pyridin-3-yl)-1H-...)
Show SMILES CCc1cc(nn1-c1ccc(NC(=O)c2cccnc2)cc1)-c1cccnc1
Show InChI InChI=1S/C22H19N5O/c1-2-19-13-21(16-5-3-11-23-14-16)26-27(19)20-9-7-18(8-10-20)25-22(28)17-6-4-12-24-15-17/h3-15H,2H2,1H3,(H,25,28)
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n/an/a 41n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330098
PNG
(CHEMBL1271497 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2cccnc2)cc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)19-11-18(14-3-1-9-25-12-14)28-29(19)17-7-5-16(6-8-17)27-20(30)15-4-2-10-26-13-15/h1-13H,(H,27,30)
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n/an/a 23n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330099
PNG
(CHEMBL1271498 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccncc2)cc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)19-12-18(15-2-1-9-26-13-15)28-29(19)17-5-3-16(4-6-17)27-20(30)14-7-10-25-11-8-14/h1-13H,(H,27,30)
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n/an/a 7.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330103
PNG
(CHEMBL1271608 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)16-8-9-19(26-13-16)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,26,27,30)
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n/an/a 4.70n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330104
PNG
(CHEMBL1271658 | N-(6-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cn1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)19-9-8-16(13-26-19)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,27,30)
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n/an/a 9.90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330106
PNG
(CHEMBL1271711 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1cnc(NC(=O)c2ccccc2)cn1)-c1cccnc1
Show InChI InChI=1S/C20H13F3N6O/c21-20(22,23)16-9-15(14-7-4-8-24-10-14)28-29(16)18-12-25-17(11-26-18)27-19(30)13-5-2-1-3-6-13/h1-12H,(H,25,27,30)
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n/an/a 28n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330102
PNG
(CHEMBL1271607 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(CNC(=O)c2ccncc2)cc1)-c1cccnc1
Show InChI InChI=1S/C22H16F3N5O/c23-22(24,25)20-12-19(17-2-1-9-27-14-17)29-30(20)18-5-3-15(4-6-18)13-28-21(31)16-7-10-26-11-8-16/h1-12,14H,13H2,(H,28,31)
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n/an/a 650n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330100
PNG
(CHEMBL1271550 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C22H15F3N4O/c23-22(24,25)20-13-19(16-7-4-12-26-14-16)28-29(20)18-10-8-17(9-11-18)27-21(30)15-5-2-1-3-6-15/h1-14H,(H,27,30)
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330103
PNG
(CHEMBL1271608 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)16-8-9-19(26-13-16)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,26,27,30)
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50330103
PNG
(CHEMBL1271608 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)nc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)16-8-9-19(26-13-16)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,26,27,30)
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n/an/a>30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330104
PNG
(CHEMBL1271658 | N-(6-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cn1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)18-11-17(15-7-4-10-25-12-15)28-29(18)19-9-8-16(13-26-19)27-20(30)14-5-2-1-3-6-14/h1-13H,(H,27,30)
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n/an/a 397n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330100
PNG
(CHEMBL1271550 | N-(4-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(NC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C22H15F3N4O/c23-22(24,25)20-13-19(16-7-4-12-26-14-16)28-29(20)18-10-8-17(9-11-18)27-21(30)15-5-2-1-3-6-15/h1-14H,(H,27,30)
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n/an/a 6.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330101
PNG
(4-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol...)
Show SMILES FC(F)(F)c1cc(nn1-c1ccc(cc1)C(=O)Nc1ccncc1)-c1cccnc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)19-12-18(15-2-1-9-26-13-15)28-29(19)17-5-3-14(4-6-17)20(30)27-16-7-10-25-11-8-16/h1-13H,(H,25,27,30)
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n/an/a 450n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50330107
PNG
(CHEMBL1271712 | N-(5-(3-(pyridin-3-yl)-5-(trifluor...)
Show SMILES FC(F)(F)c1cc(nn1-c1cnc(NC(=O)c2ccccc2)nc1)-c1cccnc1
Show InChI InChI=1S/C20H13F3N6O/c21-20(22,23)17-9-16(14-7-4-8-24-10-14)28-29(17)15-11-25-19(26-12-15)27-18(30)13-5-2-1-3-6-13/h1-12H,(H,25,26,27,30)
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n/an/a 21n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ephx2 after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6379-83 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.095
BindingDB Entry DOI: 10.7270/Q2V69JT7
More data for this
Ligand-Target Pair