Reaction Details  Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50383487
Substrate
n/a
Meas. Tech.
ChEMBL_818494 (CHEMBL2032586)
IC50
1.8±n/a nM
Citation
 Scherman, MS; North, EJ; Jones, V; Hess, TN; Grzegorzewicz, AE; Kasagami, T; Kim, IH; Merzlikin, O; Lenaerts, AJ; Lee, RE; Jackson, M; Morisseau, C; McNeil, MR Screening a library of 1600 adamantyl ureas for anti-Mycobacterium tuberculosis activity in vitro and for better physical chemical properties for bioavailability. Bioorg Med Chem 20:3255-62 (2012) [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:
BDBM50383487
Synonyms:
CHEMBL2031934
Type:
Small organic molecule
Emp. Form.:
C23H30F3N3O2
Mol. Mass.:
437.4984
SMILES:
FC(F)(F)c1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1 |r,wD:12.15,9.8,TLB:18:19:22:26.25.24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,(46.32,-12.58,;46.32,-11.04,;47.66,-10.28,;47.65,-11.81,;44.99,-10.27,;43.65,-11.04,;42.32,-10.26,;42.33,-8.72,;41,-7.95,;39.67,-8.71,;39.66,-10.25,;38.33,-11.01,;36.99,-10.24,;36.99,-8.7,;38.33,-7.94,;35.66,-11.01,;34.33,-10.24,;34.33,-8.7,;32.99,-11.01,;31.67,-10.25,;30.65,-11.52,;29.25,-10.97,;27.75,-11.39,;28.94,-10.11,;28.93,-8.62,;30.28,-8.15,;29.24,-9.38,;31.68,-8.72,;30.27,-10.59,;43.66,-7.96,;44.99,-8.72,)|
Structure:
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