Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50351239
Substrate
n/a
Meas. Tech.
ChEMBL_763895 (CHEMBL1819920)
IC50
1.1±n/a nM
Citation
 Brown, JR; North, EJ; Hurdle, JG; Morisseau, C; Scarborough, JS; Sun, D; Korduláková, J; Scherman, MS; Jones, V; Grzegorzewicz, A; Crew, RM; Jackson, M; McNeil, MR; Lee, RE The structure-activity relationship of urea derivatives as anti-tuberculosis agents. Bioorg Med Chem 19:5585-95 (2011) [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:
BDBM50351239
Synonyms:
CHEMBL1818393
Type:
Small organic molecule
Emp. Form.:
C18H21N3O
Mol. Mass.:
295.3788
SMILES:
O=C(NC1C2CC3CC(C2)CC1C3)Nc1ccc(cc1)C#N |TLB:12:11:9:5.6.7,THB:2:3:9:5.6.7,12:6:3.11.10:9,7:6:3:10.8.9,7:8:3:5.12.6,(-.96,-25.63,;-.96,-27.17,;.38,-27.94,;1.71,-27.17,;2.9,-25.89,;4.22,-26.38,;5.62,-26.04,;5.64,-24.51,;4.23,-23.93,;2.89,-24.41,;3.19,-25.16,;3.2,-26.75,;4.61,-27.31,;-2.29,-27.94,;-3.63,-27.17,;-4.96,-27.94,;-6.3,-27.17,;-6.29,-25.63,;-4.97,-24.86,;-3.63,-25.62,;-7.64,-24.85,;-8.97,-24.09,)|
Structure:
Search PDB for entries with ligand similarity: