Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50454634
Substrate
n/a
Meas. Tech.
ChEMBL_1752865 (CHEMBL4187625)
IC50
3.0±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:
BDBM50454634
Synonyms:
CHEMBL4203223
Type:
Small organic molecule
Emp. Form.:
C21H23F3N2O4
Mol. Mass.:
424.4135
SMILES:
OCc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wU:7.6,wD:10.13,(76.52,-9.79,;75.18,-10.56,;73.85,-9.79,;72.51,-10.56,;71.18,-9.79,;71.19,-8.25,;69.86,-7.47,;68.52,-8.24,;68.52,-9.78,;67.19,-10.55,;65.86,-9.77,;65.85,-8.24,;67.19,-7.47,;64.53,-10.54,;63.19,-9.78,;63.19,-8.24,;61.86,-10.55,;60.53,-9.78,;59.19,-10.55,;57.85,-9.78,;57.86,-8.24,;56.52,-7.47,;56.52,-5.93,;56.52,-4.53,;57.77,-4.91,;55.27,-4.91,;59.18,-7.47,;60.52,-8.23,;72.52,-7.48,;73.85,-8.24,)|
Structure:
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