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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Epoxide hydratase' and Monomerid = 50302465   
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))
BDBM50302465
PNG
(CHEMBL566048 | N-(2-chloro-4-(N-methylsulfamoyl)be...)
Show SMILES CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
Show InChI InChI=1S/C17H17ClF3N3O4S/c1-22-29(26,27)13-4-2-11(14(18)8-13)9-24-16(25)12-3-5-15(23-10-12)28-7-6-17(19,20)21/h2-5,8,10,22H,6-7,9H2,1H3,(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble EH


Bioorg Med Chem Lett 19: 5864-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.074
BindingDB Entry DOI: 10.7270/Q27944SC
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50302465
PNG
(CHEMBL566048 | N-(2-chloro-4-(N-methylsulfamoyl)be...)
Show SMILES CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
Show InChI InChI=1S/C17H17ClF3N3O4S/c1-22-29(26,27)13-4-2-11(14(18)8-13)9-24-16(25)12-3-5-15(23-10-12)28-7-6-17(19,20)21/h2-5,8,10,22H,6-7,9H2,1H3,(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 31n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of soluble EH in human HepG2 cells by cellular assay


Bioorg Med Chem Lett 19: 5864-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.074
BindingDB Entry DOI: 10.7270/Q27944SC
More data for this
Ligand-Target Pair