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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Epoxide hydratase' and Monomerid = 50217463   
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))
BDBM50217463
PNG
(1-adamantan-1-yl-3-[4-(4-fluorophenoxy)but-2-ynyl]...)
Show SMILES Fc1ccc(OCC#CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C21H25FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-20(25)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h3-6,15-17H,7-14H2,(H2,23,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 42n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase


J Med Chem 50: 3825-40 (2007)


Article DOI: 10.1021/jm070270t
BindingDB Entry DOI: 10.7270/Q2TQ62BW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50217463
PNG
(1-adamantan-1-yl-3-[4-(4-fluorophenoxy)but-2-ynyl]...)
Show SMILES Fc1ccc(OCC#CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C21H25FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-20(25)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h3-6,15-17H,7-14H2,(H2,23,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 128n/an/an/an/an/an/a



Colorado State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins...


Bioorg Med Chem 20: 3255-62 (2012)


Article DOI: 10.1016/j.bmc.2012.03.058
BindingDB Entry DOI: 10.7270/Q28W3FB2
More data for this
Ligand-Target Pair