Reaction Details  Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50566622
Substrate
n/a
Meas. Tech.
ChEMBL_2101218 (CHEMBL4809614)
IC50
38±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:
BDBM50566622
Synonyms:
CHEMBL4847993
Type:
Small organic molecule
Emp. Form.:
C28H34F3N7OS
Mol. Mass.:
573.676
SMILES:
CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(CC2)C(=O)NCc2ccccc2SC(F)(F)F)n1 |r,wU:7.7,(20.04,-50.22,;18.71,-51,;18.72,-52.54,;20.06,-53.31,;20.06,-54.85,;21.39,-55.62,;22.73,-54.85,;24.06,-55.62,;24.06,-57.16,;25.39,-54.85,;26.72,-55.62,;28.06,-54.86,;28.06,-53.31,;26.72,-52.54,;25.39,-53.32,;18.73,-55.62,;17.4,-54.85,;16.06,-55.62,;14.73,-54.85,;13.39,-55.61,;12.07,-54.85,;12.06,-53.31,;13.39,-52.53,;14.73,-53.3,;10.73,-52.55,;10.72,-51.01,;9.4,-53.32,;8.06,-52.56,;6.73,-53.33,;5.39,-52.57,;4.07,-53.34,;4.06,-54.88,;5.4,-55.65,;6.73,-54.88,;8.07,-55.65,;8.07,-57.19,;7.29,-58.52,;6.52,-57.18,;9.41,-57.96,;17.39,-53.31,)|
Structure:
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