Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50566624
Substrate
n/a
Meas. Tech.
ChEMBL_2101218 (CHEMBL4809614)
IC50
39±n/a nM
Citation
 Ding, Y; Belyanskaya, S; DeLorey, JL; Messer, JA; Joseph Franklin, G; Centrella, PA; Morgan, BA; Clark, MA; Skinner, SR; Dodson, JW; Li, P; Marino, JP; Israel, DI Discovery of soluble epoxide hydrolase inhibitors through DNA-encoded library technology (ELT). Bioorg Med Chem 41:0 (2021) [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:
BDBM50566624
Synonyms:
CHEMBL4851172
Type:
Small organic molecule
Emp. Form.:
C28H34F3N7O
Mol. Mass.:
541.6111
SMILES:
CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(CC2)C(=O)NCc2ccccc2C(F)(F)F)n1 |r,wU:7.7,(18.77,-3.6,;17.44,-4.37,;17.44,-5.91,;18.78,-6.68,;18.78,-8.22,;20.12,-8.99,;21.45,-8.22,;22.78,-8.99,;22.78,-10.53,;24.12,-8.22,;25.45,-9,;26.78,-8.23,;26.78,-6.69,;25.44,-5.92,;24.11,-6.69,;17.45,-8.99,;16.12,-8.22,;14.79,-8.99,;13.45,-8.22,;12.12,-8.99,;10.79,-8.22,;10.79,-6.69,;12.12,-5.9,;13.45,-6.68,;9.45,-5.92,;9.45,-4.38,;8.12,-6.7,;6.78,-5.93,;5.45,-6.71,;4.12,-5.94,;2.79,-6.71,;2.79,-8.26,;4.12,-9.03,;5.46,-8.26,;6.79,-9.02,;7.55,-7.68,;8.33,-9.01,;6.8,-10.56,;16.11,-6.68,)|
Structure:
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