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PubMed code 25862210

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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))
BDBM50068104
PNG
(CHEMBL3402240)
Show SMILES Oc1ccccc1CNCCC12CC3CC(CC(C3)C1)C2 |TLB:18:13:20:17.16.19,18:17:20:14.13.12,THB:12:13:16:20.11.19,12:11:14.13.18:16,10:11:14.13.18:16|
Show InChI InChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)13-20-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16,20-21H,5-13H2
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n/an/a 510n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 m...


Bioorg Med Chem 23: 2310-7 (2015)


Article DOI: 10.1016/j.bmc.2015.03.083
BindingDB Entry DOI: 10.7270/Q2DV1MKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50068103
PNG
(CHEMBL1375713)
Show SMILES Cc1ccc(CNCCc2ccccc2F)s1
Show InChI InChI=1S/C14H16FNS/c1-11-6-7-13(17-11)10-16-9-8-12-4-2-3-5-14(12)15/h2-7,16H,8-10H2,1H3
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n/an/a 9.00E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 m...


Bioorg Med Chem 23: 2310-7 (2015)


Article DOI: 10.1016/j.bmc.2015.03.083
BindingDB Entry DOI: 10.7270/Q2DV1MKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50068108
PNG
(CHEMBL3402236)
Show SMILES Oc1cnn(c1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H7F3N2O/c11-10(12,13)7-2-1-3-8(4-7)15-6-9(16)5-14-15/h1-6,16H
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n/an/a 5.20E+4n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 m...


Bioorg Med Chem 23: 2310-7 (2015)


Article DOI: 10.1016/j.bmc.2015.03.083
BindingDB Entry DOI: 10.7270/Q2DV1MKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50068105
PNG
(CHEMBL3402239)
Show SMILES OC(=O)Cn1cc(Br)c(n1)C1CC1
Show InChI InChI=1S/C8H9BrN2O2/c9-6-3-11(4-7(12)13)10-8(6)5-1-2-5/h3,5H,1-2,4H2,(H,12,13)
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n/an/a 9.10E+4n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 m...


Bioorg Med Chem 23: 2310-7 (2015)


Article DOI: 10.1016/j.bmc.2015.03.083
BindingDB Entry DOI: 10.7270/Q2DV1MKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50068107
PNG
(CHEMBL3402237)
Show SMILES OCCCc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C16H18O2/c17-12-4-7-14-8-10-16(11-9-14)18-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-13H2
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n/an/a 1.50E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 m...


Bioorg Med Chem 23: 2310-7 (2015)


Article DOI: 10.1016/j.bmc.2015.03.083
BindingDB Entry DOI: 10.7270/Q2DV1MKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50068106
PNG
(CHEMBL3402238)
Show SMILES CC(C)(C)OC(=O)NC1CNc2ccccc2C1
Show InChI InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-11-8-10-6-4-5-7-12(10)15-9-11/h4-7,11,15H,8-9H2,1-3H3,(H,16,17)
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n/an/a 5.80E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 m...


Bioorg Med Chem 23: 2310-7 (2015)


Article DOI: 10.1016/j.bmc.2015.03.083
BindingDB Entry DOI: 10.7270/Q2DV1MKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50068110
PNG
(CHEMBL3402234)
Show SMILES Cn1ccc(CNCCc2ccccc2)n1
Show InChI InChI=1S/C13H17N3/c1-16-10-8-13(15-16)11-14-9-7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3
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n/an/a 8.00E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 m...


Bioorg Med Chem 23: 2310-7 (2015)


Article DOI: 10.1016/j.bmc.2015.03.083
BindingDB Entry DOI: 10.7270/Q2DV1MKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50027018
PNG
(1-(3-Trifluoromethyl-pyridin-2-yl)-piperazine | CH...)
Show SMILES FC(F)(F)c1cccnc1N1CCNCC1
Show InChI InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-15-9(8)16-6-4-14-5-7-16/h1-3,14H,4-7H2
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n/an/a 1.20E+6n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 m...


Bioorg Med Chem 23: 2310-7 (2015)


Article DOI: 10.1016/j.bmc.2015.03.083
BindingDB Entry DOI: 10.7270/Q2DV1MKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50068109
PNG
(CHEMBL3402235)
Show SMILES CNCc1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C13H14N2/c1-14-9-11-4-2-5-12(8-11)13-6-3-7-15-10-13/h2-8,10,14H,9H2,1H3
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n/an/a 2.20E+6n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 m...


Bioorg Med Chem 23: 2310-7 (2015)


Article DOI: 10.1016/j.bmc.2015.03.083
BindingDB Entry DOI: 10.7270/Q2DV1MKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%