Reaction Details  Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50217454
Substrate
n/a
Meas. Tech.
ChEMBL_818494 (CHEMBL2032586)
IC50
1.4±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:
BDBM50217454
Synonyms:
CHEMBL395738 | cis-1-adamantan-1-yl-3-[4-(2,6-difluorobenzyloxy)cyclohexyl]-urea
Type:
Small organic molecule
Emp. Form.:
C24H32F2N2O2
Mol. Mass.:
418.5199
SMILES:
Fc1cccc(F)c1CO[C@@H]1CC[C@@H](CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 |wU:13.17,10.10,TLB:19:20:23.22.27:25,THB:21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20,19:20:23:27.26.25,(3.82,2.41,;3.01,3.72,;3.73,5.07,;2.92,6.38,;1.38,6.33,;.65,4.97,;-.89,4.91,;1.47,3.67,;.75,2.31,;-.79,2.25,;-1.51,.89,;-3.05,.83,;-3.77,-.53,;-2.96,-1.83,;-1.41,-1.77,;-.69,-.42,;-3.67,-3.19,;-5.21,-3.25,;-6.03,-1.95,;-5.93,-4.61,;-7.47,-4.68,;-8.48,-5.95,;-9.89,-5.39,;-11.39,-5.81,;-10.19,-4.53,;-10.2,-3.05,;-8.85,-2.57,;-9.89,-3.8,;-7.45,-3.15,;-8.86,-5.02,)|
Structure:
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