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PDB code 6AUM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
EBifunctional epoxide hydrolase 2

  (555/555 = 100%)
(Homo sapiens (Human))
BDBM158481
PNG
(US9029401, 1728 (t-TUCB))
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17-
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Article
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156n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using varying CMN...


Bioorg Med Chem Lett 28: 762-768 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.003
BindingDB Entry DOI: 10.7270/Q2PV6NZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2

  (555/555 = 100%)
(Homo sapiens (Human))
BDBM158481
PNG
(US9029401, 1728 (t-TUCB))
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17-
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Article
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n/an/a 0.400n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of soluble epoxide hydrolase (unknown origin)


Bioorg Med Chem Lett 28: 762-768 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.003
BindingDB Entry DOI: 10.7270/Q2PV6NZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2

  (555/555 = 100%)
(Homo sapiens (Human))
BDBM158481
PNG
(US9029401, 1728 (t-TUCB))
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17-
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n/an/a 0.800n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluo...


Bioorg Med Chem Lett 28: 762-768 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.003
BindingDB Entry DOI: 10.7270/Q2PV6NZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2

  (555/555 = 100%)
(Homo sapiens (Human))
BDBM158481
PNG
(US9029401, 1728 (t-TUCB))
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17-
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US Patent
n/an/a 0.900n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay.


US Patent US9029401 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7SR4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EBifunctional epoxide hydrolase 2

  (555/555 = 100%)
(Homo sapiens (Human))
BDBM25741
PNG
(4-{[4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amin...)
Show SMILES OC(=O)c1ccc(OC2CCC(CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)
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Article
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n/an/a 0.900n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carb...


Bioorg Med Chem Lett 23: 3732-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.011
BindingDB Entry DOI: 10.7270/Q2057HBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output