Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50454632
Substrate
n/a
Meas. Tech.
ChEMBL_1752865 (CHEMBL4187625)
IC50
7.0±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:
BDBM50454632
Synonyms:
CHEMBL4205926
Type:
Small organic molecule
Emp. Form.:
C22H23F3N2O5
Mol. Mass.:
452.4236
SMILES:
COC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wU:9.8,wD:12.15,(26.35,-29.49,;25.02,-28.72,;23.68,-29.49,;23.68,-31.03,;22.35,-28.71,;21.01,-29.48,;19.68,-28.71,;19.69,-27.17,;18.36,-26.4,;17.03,-27.16,;17.02,-28.7,;15.69,-29.47,;14.36,-28.69,;14.35,-27.16,;15.69,-26.39,;13.03,-29.47,;11.7,-28.7,;11.69,-27.16,;10.36,-29.47,;9.03,-28.7,;7.69,-29.47,;6.36,-28.7,;6.36,-27.16,;5.03,-26.39,;5.03,-24.85,;5.02,-23.45,;6.27,-23.83,;3.78,-23.83,;7.69,-26.39,;9.02,-27.15,;21.02,-26.4,;22.35,-27.17,)|
Structure:
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