Reaction Details 
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Bifunctional epoxide hydrolase 2
Ligand
BDBM50581728
Substrate
n/a
Meas. Tech.
ChEMBL_2152125 (CHEMBL5036672)
IC50
0.500000±n/a nM
Citation
Codony, S; Calvó-Tusell, C; Valverde, E; Osuna, S; Morisseau, C; Loza, MI; Brea, J; Pérez, C; Rodríguez-Franco, MI; Pizarro-Delgado, J; Corpas, R; Griñán-Ferré, C; Pallàs, M; Sanfeliu, C; Vázquez-Carrera, M; Hammock, BD; Feixas, F; Vázquez, S From the Design to the J Med Chem 64:5429-5446 (2021) [PubMed] ArticleMore Info.:
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:
BDBM50581728
Synonyms:
CHEMBL5093683
Type:
Small organic molecule
Emp. Form.:
C29H33FN2O4
Mol. Mass.:
492.5817
SMILES:
OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(F)(CC(C2)c2ccccc42)C3)cc1 |r,wU:8.7,wD:11.14,TLB:32:20:25.26.24:33,28:27:19:21.22.33,31:32:19:21.22.33,THB:24:25:19:21.22.33,24:22:19:32.25.26.27,27:25:20.19.21:33,23:22:19:32.25.26.27,(74.96,-46.38,;74.97,-44.84,;76.3,-44.08,;73.64,-44.07,;72.3,-44.83,;70.97,-44.06,;70.98,-42.52,;69.65,-41.74,;68.32,-42.51,;68.31,-44.05,;66.98,-44.81,;65.65,-44.03,;65.64,-42.5,;66.98,-41.73,;64.31,-44.8,;62.99,-44.04,;62.99,-42.52,;61.68,-44.8,;60.36,-44.04,;59.36,-45.3,;57.97,-44.75,;57.96,-43.18,;58.99,-41.95,;58.59,-40.47,;57.65,-42.43,;57.66,-43.9,;58.98,-44.38,;55.38,-44.08,;53.9,-44.49,;53.51,-45.99,;54.63,-47.08,;56.11,-46.65,;56.47,-45.16,;60.37,-42.53,;72.31,-41.75,;73.64,-42.52,)|
Structure:
