Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50217470
Substrate
n/a
Meas. Tech.
ChEMBL_818494 (CHEMBL2032586)
IC50
1.1±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:
BDBM50217470
Synonyms:
CHEMBL395988 | trans-1-adamantan-1-yl-3-(4-benzyloxycyclohexyl)urea
Type:
Small organic molecule
Emp. Form.:
C24H34N2O2
Mol. Mass.:
382.539
SMILES:
O=C(N[C@H]1CC[C@@H](CC1)OCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 |wU:6.9,wD:3.2,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(22.51,-19.43,;23.33,-20.73,;24.87,-20.67,;25.59,-19.3,;27.13,-19.25,;27.85,-17.89,;27.03,-16.59,;25.49,-16.65,;24.77,-18.01,;27.75,-15.23,;29.29,-15.17,;30.01,-13.81,;31.55,-13.76,;32.27,-12.41,;31.46,-11.1,;29.92,-11.15,;29.19,-12.51,;22.61,-22.09,;21.08,-22.15,;20.06,-23.43,;18.65,-22.87,;17.16,-23.29,;18.35,-22.01,;18.34,-20.53,;19.69,-20.05,;18.65,-21.28,;21.09,-20.63,;19.68,-22.5,)|
Structure:
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