Reaction Details  Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50383511
Substrate
n/a
Meas. Tech.
ChEMBL_818494 (CHEMBL2032586)
IC50
2.5±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:
BDBM50383511
Synonyms:
CHEMBL2031795
Type:
Small organic molecule
Emp. Form.:
C25H34N2O4
Mol. Mass.:
426.5485
SMILES:
COC(=O)c1cccc(O[C@@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 |r,wD:13.16,10.9,TLB:19:20:23:27.26.25,THB:21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20,(6.71,-4.95,;6.71,-3.41,;5.38,-2.64,;5.38,-1.1,;4.04,-3.41,;4.04,-4.96,;2.7,-5.72,;1.37,-4.95,;1.38,-3.41,;.05,-2.63,;-1.28,-3.4,;-1.29,-4.94,;-2.62,-5.7,;-3.96,-4.93,;-3.96,-3.39,;-2.62,-2.62,;-5.29,-5.7,;-6.62,-4.93,;-6.62,-3.39,;-7.96,-5.7,;-9.28,-4.93,;-10.3,-6.21,;-11.71,-5.65,;-13.21,-6.07,;-12.01,-4.8,;-12.02,-3.31,;-10.67,-2.83,;-11.72,-4.06,;-9.27,-3.41,;-10.68,-5.28,;2.71,-2.64,)|
Structure:
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