Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50454599
Substrate
n/a
Meas. Tech.
ChEMBL_1752883 (CHEMBL4187643)
IC50
0.400000±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:
Eph2 | Ephx2 | Epoxide hydratase | HYES_MOUSE | Soluble epoxide hydrolase (sEH)
Type:
Enzyme
Mol. Mass.:
62512.06
Organism:
Mus musculus (Mouse)
Description:
P34914
Residue:
554
Sequence:
MALRVAAFDLDGVLALPSIAGAFRRSEEALALPRDFLLGAYQTEFPEGPTEQLMKGKITFSQWVPLMDESYRKSSKACGANLPENFSISQIFSQAMAARSINRPMLQAAIALKKKGFTTCIVTNNWLDDGDKRDSLAQMMCELSQHFDFLIESCQVGMIKPEPQIYNFLLDTLKAKPNEVVFLDDFGSNLKPARDMGMVTILVHNTASALRELEKVTGTQFPEAPLPVPCNPNDVSHGYVTVKPGIRLHFVEMGSGPALCLCHGFPESWFSWRYQIPALAQAGFRVLAIDMKGYGDSSSPPEIEEYAMELLCKEMVTFLDKLGIPQAVFIGHDWAGVMVWNMALFYPERVRAVASLNTPFMPPDPDVSPMKVIRSIPVFNYQLYFQEPGVAEAELEKNMSRTFKSFFRASDETGFIAVHKATEIGGILVNTPEDPNLSKITTEEEIEFYIQQFKKTGFRGPLNWYRNTERNWKWSCKGLGRKILVPALMVTAEKDIVLRPEMSKNMEKWIPFLKRGHIEDCGHWTQIEKPTEVNQILIKWLQTEVQNPSVTSKI
  
Inhibitor
Name:
BDBM50454599
Synonyms:
CHEMBL4216368
Type:
Small organic molecule
Emp. Form.:
C20H21F3N2O4
Mol. Mass.:
410.3869
SMILES:
Oc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wU:6.5,wD:9.12,(74.54,-31.49,;73.21,-30.71,;71.87,-31.48,;70.54,-30.71,;70.55,-29.17,;69.22,-28.4,;67.88,-29.16,;67.88,-30.7,;66.55,-31.47,;65.22,-30.69,;65.21,-29.16,;66.55,-28.39,;63.89,-31.47,;62.55,-30.7,;62.55,-29.16,;61.22,-31.47,;59.89,-30.7,;58.55,-31.47,;57.22,-30.7,;57.22,-29.16,;55.88,-28.39,;55.88,-26.85,;55.88,-25.45,;57.13,-25.83,;54.63,-25.83,;58.55,-28.39,;59.88,-29.15,;71.88,-28.4,;73.21,-29.17,)|
Structure:
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