Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50436441
Substrate
n/a
Meas. Tech.
sEH Assay
IC50
0.5±n/a nM
Citation
 Hammock, BD; Hwang, SH; Wecksler, AT; Morisseau, C Sorafenib derivatives as sEH inhibitors US Patent  US9029401 Publication Date 5/12/2015 
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:
BDBM50436441
Synonyms:
CHEMBL2397143 | US9029401, 2575
Type:
Small organic molecule
Emp. Form.:
C21H23F3N4O4
Mol. Mass.:
452.4269
SMILES:
CNC(=O)c1cc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1 |r,wU:8.7,wD:11.14,(16.58,-24.39,;16.58,-22.85,;15.25,-22.08,;13.92,-22.84,;15.26,-20.54,;13.93,-19.77,;13.94,-18.22,;12.6,-17.45,;11.27,-18.22,;11.27,-19.76,;9.94,-20.52,;8.61,-19.76,;8.61,-18.22,;9.94,-17.44,;7.28,-20.53,;5.94,-19.76,;5.94,-18.22,;4.61,-20.53,;3.28,-19.76,;3.28,-18.22,;1.95,-17.45,;.61,-18.23,;-.72,-17.46,;-.74,-15.92,;-2.06,-15.15,;.61,-15.15,;-.74,-14.37,;.62,-19.77,;1.95,-20.53,;15.26,-17.46,;16.6,-18.22,;16.6,-19.77,)|
Structure:
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