Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM158500
Substrate
n/a
Meas. Tech.
ChEMBL_1752865 (CHEMBL4187625)
IC50
5.0±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:
BDBM158500
Synonyms:
US9029401, 2581
Type:
Small organic molecule
Emp. Form.:
C21H20F3N3O3
Mol. Mass.:
419.397
SMILES:
FC(F)(F)Oc1ccc(NC(=O)N[C@H]2CC[C@@H](CC2)Oc2ccc(cc2)C#N)cc1 |r,wU:16.19,wD:13.12,(-11.34,1.92,;-10,1.15,;-10,-.39,;-11.34,.38,;-8.67,1.92,;-7.34,1.15,;-6,1.92,;-4.67,1.15,;-4.67,-.39,;-3.33,-1.16,;-2,-.39,;-2,1.15,;-.67,-1.16,;.67,-.39,;2,-1.16,;3.33,-.39,;3.33,1.15,;2,1.92,;.67,1.15,;4.67,1.92,;6,1.15,;6,-.39,;7.34,-1.16,;8.73,-.46,;8.67,1.15,;7.34,1.92,;10.06,-1.24,;11.38,-2.03,;-6,-1.16,;-7.34,-.39,)|
Structure:
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