Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50454629
Substrate
n/a
Meas. Tech.
ChEMBL_1752865 (CHEMBL4187625)
IC50
18±n/a nM
Citation
 Kodani, SD; Bhakta, S; Hwang, SH; Pakhomova, S; Newcomer, ME; Morisseau, C; Hammock, BD Identification and optimization of soluble epoxide hydrolase inhibitors with dual potency towards fatty acid amide hydrolase. Bioorg Med Chem Lett 28:762-768 (2018) [PubMed]  Article 
Target
Name:
Bifunctional epoxide hydrolase 2
Synonyms:
Cytosolic epoxide hydrolase 2 | EBifunctional epoxide hydrolase 2 | EPHX2 | Epoxide hydratase | HYES_HUMAN | Lipid-phosphate phosphatase | Soluble epoxide hydrolase (sEH) | epoxide hydrolase 2, cytoplasmic
Type:
Enzyme
Mol. Mass.:
62613.07
Organism:
Homo sapiens (Human)
Description:
P34913
Residue:
555
Sequence:
MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM
  
Inhibitor
Name:
BDBM50454629
Synonyms:
CHEMBL4204930
Type:
Small organic molecule
Emp. Form.:
C20H21FN2O4
Mol. Mass.:
372.3901
SMILES:
OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(F)cc2)cc1 |r,wU:8.7,wD:11.14,(54.75,-18.54,;53.42,-19.3,;53.42,-20.84,;52.09,-18.53,;50.75,-19.3,;49.42,-18.53,;49.43,-16.99,;48.09,-16.22,;46.76,-16.98,;46.75,-18.52,;45.43,-19.29,;44.1,-18.51,;44.08,-16.98,;45.43,-16.21,;42.76,-19.29,;41.43,-18.52,;41.43,-16.98,;40.1,-19.29,;38.76,-18.52,;37.43,-19.29,;36.09,-18.52,;36.09,-16.98,;34.76,-16.21,;37.42,-16.21,;38.76,-16.97,;50.75,-16.22,;52.08,-16.99,)|
Structure:
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