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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50044099   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM25731
PNG
(1,3-dicyclohexylurea | CHEMBL1458 | US8815951, 1,3...)
Show SMILES O=C(NC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
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n/an/a 25n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzy...


Bioorg Med Chem 22: 2427-34 (2014)


Article DOI: 10.1016/j.bmc.2014.03.001
BindingDB Entry DOI: 10.7270/Q2NV9KRF
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50001939
PNG
(CHEMBL1873898)
Show SMILES CC1CN=C(NCCc2ccccc2)S1
Show InChI InChI=1S/C12H16N2S/c1-10-9-14-12(15-10)13-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzy...


Bioorg Med Chem 22: 2427-34 (2014)


Article DOI: 10.1016/j.bmc.2014.03.001
BindingDB Entry DOI: 10.7270/Q2NV9KRF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50001937
PNG
(CHEMBL3233603)
Show SMILES CC(NC(=O)Nc1ccccc1)C1CC1
Show InChI InChI=1S/C12H16N2O/c1-9(10-7-8-10)13-12(15)14-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,13,14,15)
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n/an/a 7.40E+3n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzy...


Bioorg Med Chem 22: 2427-34 (2014)


Article DOI: 10.1016/j.bmc.2014.03.001
BindingDB Entry DOI: 10.7270/Q2NV9KRF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50001938
PNG
(CHEMBL3233604)
Show SMILES O=C(CC1CCCC1)Nc1nccs1
Show InChI InChI=1S/C10H14N2OS/c13-9(7-8-3-1-2-4-8)12-10-11-5-6-14-10/h5-6,8H,1-4,7H2,(H,11,12,13)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzy...


Bioorg Med Chem 22: 2427-34 (2014)


Article DOI: 10.1016/j.bmc.2014.03.001
BindingDB Entry DOI: 10.7270/Q2NV9KRF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50002344
PNG
(CHEMBL3233607)
Show SMILES Cn1c(N)c(N2CCCCC2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H16N4O2/c1-13-8(11)7(9(15)12-10(13)16)14-5-3-2-4-6-14/h2-6,11H2,1H3,(H,12,15,16)
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n/an/a 2.90E+4n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzy...


Bioorg Med Chem 22: 2427-34 (2014)


Article DOI: 10.1016/j.bmc.2014.03.001
BindingDB Entry DOI: 10.7270/Q2NV9KRF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50002341
PNG
(CHEMBL442384)
Show SMILES Nc1nc2ccc(cc2s1)C(F)(F)F
Show InChI InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
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n/an/a 4.90E+4n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzy...


Bioorg Med Chem 22: 2427-34 (2014)


Article DOI: 10.1016/j.bmc.2014.03.001
BindingDB Entry DOI: 10.7270/Q2NV9KRF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50002348
PNG
(CHEMBL2094355 | DNDI1416972)
Show SMILES O=C1CN(Cc2ccccc2)c2ccccc2N1
Show InChI InChI=1S/C15H14N2O/c18-15-11-17(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)16-15/h1-9H,10-11H2,(H,16,18)
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n/an/a 6.10E+4n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzy...


Bioorg Med Chem 22: 2427-34 (2014)


Article DOI: 10.1016/j.bmc.2014.03.001
BindingDB Entry DOI: 10.7270/Q2NV9KRF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50002342
PNG
(CHEMBL3233606)
Show SMILES Nc1ncc(Cc2ccc(Br)cc2)s1
Show InChI InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)
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n/an/a 7.00E+4n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzy...


Bioorg Med Chem 22: 2427-34 (2014)


Article DOI: 10.1016/j.bmc.2014.03.001
BindingDB Entry DOI: 10.7270/Q2NV9KRF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50001940
PNG
(CHEMBL3233605)
Show SMILES Cn1cc(cn1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C11H10N4/c1-15-7-8(6-12-15)11-13-9-4-2-3-5-10(9)14-11/h2-7H,1H3,(H,13,14)
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n/an/a 1.27E+5n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzy...


Bioorg Med Chem 22: 2427-34 (2014)


Article DOI: 10.1016/j.bmc.2014.03.001
BindingDB Entry DOI: 10.7270/Q2NV9KRF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50002352
PNG
(CHEMBL3233609)
Show SMILES O=C(Nc1ccccc1N1CCOCC1)c1ccsc1
Show InChI InChI=1S/C15H16N2O2S/c18-15(12-5-10-20-11-12)16-13-3-1-2-4-14(13)17-6-8-19-9-7-17/h1-5,10-11H,6-9H2,(H,16,18)
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n/an/a 1.71E+5n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzy...


Bioorg Med Chem 22: 2427-34 (2014)


Article DOI: 10.1016/j.bmc.2014.03.001
BindingDB Entry DOI: 10.7270/Q2NV9KRF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50002351
PNG
(CHEMBL3233608)
Show SMILES Cc1cc(c(C)n1CC1CCCO1)-c1csc(N)n1
Show InChI InChI=1S/C14H19N3OS/c1-9-6-12(13-8-19-14(15)16-13)10(2)17(9)7-11-4-3-5-18-11/h6,8,11H,3-5,7H2,1-2H3,(H2,15,16)
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n/an/a 1.95E+5n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzy...


Bioorg Med Chem 22: 2427-34 (2014)


Article DOI: 10.1016/j.bmc.2014.03.001
BindingDB Entry DOI: 10.7270/Q2NV9KRF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)