Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50454595
Substrate
n/a
Meas. Tech.
ChEMBL_1752865 (CHEMBL4187625)
IC50
4.0±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:
BDBM50454595
Synonyms:
CHEMBL4214874
Type:
Small organic molecule
Emp. Form.:
C23H23F3N4O4
Mol. Mass.:
476.4483
SMILES:
Cc1nnc(o1)-c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wU:11.11,wD:14.18,(78.39,-21.64,;76.86,-21.8,;76.09,-23.13,;74.58,-22.81,;74.42,-21.28,;75.83,-20.65,;73.09,-20.51,;71.75,-21.28,;70.42,-20.5,;70.43,-18.97,;69.1,-18.19,;67.76,-18.96,;67.75,-20.5,;66.43,-21.27,;65.1,-20.49,;65.08,-18.96,;66.43,-18.19,;63.76,-21.26,;62.43,-20.49,;62.43,-18.95,;61.1,-21.27,;59.76,-20.5,;58.43,-21.27,;57.09,-20.5,;57.09,-18.95,;55.76,-18.18,;55.76,-16.64,;55.76,-15.24,;57.01,-15.63,;54.51,-15.63,;58.42,-18.18,;59.76,-18.95,;71.75,-18.2,;73.08,-18.96,)|
Structure:
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