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PubMed code 23017883

Compile data set for download or QSAR
Found 4 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
Epoxide hydratase


(Homo sapiens (Human))
BDBM25737
PNG
(12-[(adamantan-1-ylcarbamoyl)amino]dodecanoic acid...)
Show SMILES OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)
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Article
PubMed
n/an/a 107n/an/an/an/an/an/a



Johann Wolfgang Goethe University

Curated by ChEMBL


Assay Description
Inhibition of sEH using (3-Phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester) as substrate incubated for 15 mins prior to s...


Bioorg Med Chem Lett 22: 6762-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.066
BindingDB Entry DOI: 10.7270/Q2028SNC
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50394028
PNG
(CHEMBL2158536)
Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)NCCCOC(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C16H16ClN3O6S/c17-12-4-1-5-13(10-12)19-16(21)26-9-3-8-18-27(24,25)15-7-2-6-14(11-15)20(22)23/h1-2,4-7,10-11,18H,3,8-9H2,(H,19,21)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Johann Wolfgang Goethe University

Curated by ChEMBL


Assay Description
Inhibition of sEH using (3-Phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester) as substrate incubated for 15 mins prior to s...


Bioorg Med Chem Lett 22: 6762-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.066
BindingDB Entry DOI: 10.7270/Q2028SNC
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50394029
PNG
(CHEMBL2158537)
Show SMILES Oc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc23)c1
Show InChI InChI=1S/C21H17NO3/c23-15-7-5-6-14(12-15)22-21(24)25-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20,23H,13H2,(H,22,24)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Johann Wolfgang Goethe University

Curated by ChEMBL


Assay Description
Inhibition of sEH using (3-Phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester) as substrate incubated for 15 mins prior to s...


Bioorg Med Chem Lett 22: 6762-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.066
BindingDB Entry DOI: 10.7270/Q2028SNC
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50394030
PNG
(CHEMBL2158540)
Show SMILES O=C(NCCCNc1ncc(-c2ccncc2)c(n1)C1CC1)c1ccccn1
Show InChI InChI=1S/C21H22N6O/c28-20(18-4-1-2-9-23-18)24-10-3-11-25-21-26-14-17(15-7-12-22-13-8-15)19(27-21)16-5-6-16/h1-2,4,7-9,12-14,16H,3,5-6,10-11H2,(H,24,28)(H,25,26,27)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Johann Wolfgang Goethe University

Curated by ChEMBL


Assay Description
Inhibition of sEH using (3-Phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester) as substrate incubated for 15 mins prior to s...


Bioorg Med Chem Lett 22: 6762-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.066
BindingDB Entry DOI: 10.7270/Q2028SNC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%