Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50217451
Substrate
n/a
Meas. Tech.
ChEMBL_818494 (CHEMBL2032586)
IC50
0.8±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:
BDBM50217451
Synonyms:
CHEMBL427695 | trans-1-adamantan-1-yl-3-[4-(4-methoxyphenoxy)cyclohexyl]-urea
Type:
Small organic molecule
Emp. Form.:
C24H34N2O3
Mol. Mass.:
398.5384
SMILES:
COc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:7.6,wD:10.13,TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22,(5.84,-12.14,;5.02,-10.84,;3.48,-10.9,;2.76,-12.26,;1.22,-12.31,;.41,-11.01,;-1.13,-11.06,;-1.85,-12.42,;-1.04,-13.73,;-1.75,-15.08,;-3.3,-15.14,;-4.12,-13.84,;-3.39,-12.48,;-4.01,-16.5,;-5.55,-16.56,;-6.38,-15.26,;-6.27,-17.93,;-7.81,-17.99,;-8.82,-19.27,;-10.23,-18.7,;-11.73,-19.12,;-10.53,-17.85,;-10.54,-16.36,;-9.2,-15.88,;-10.24,-17.12,;-7.8,-16.46,;-9.21,-18.33,;1.12,-9.65,;2.66,-9.59,)|
Structure:
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