Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50525798
Substrate
n/a
Meas. Tech.
ChEMBL_1898247 (CHEMBL4400282)
IC50
0.500000±n/a nM
Citation
 Codony, S; Valverde, E; Leiva, R; Brea, J; Isabel Loza, M; Morisseau, C; Hammock, BD; Vázquez, S Exploring the size of the lipophilic unit of the soluble epoxide hydrolase inhibitors. Bioorg Med Chem 27:0 (2019) [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:
BDBM50525798
Synonyms:
CHEMBL4535555
Type:
Small organic molecule
Emp. Form.:
C28H36N2O4
Mol. Mass.:
464.5964
SMILES:
OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC2C3CC4C5CC6CC4C2C(C6)C5C3)cc1 |r,wU:8.7,wD:11.14,TLB:25:26:22:20.19.31,25:26:30:23.24.29,25:24:30:21.26.27,29:28:22:20.19.31,29:28:22.21.26:19.31.18,29:28:22.21.20:31,26:21:31:28.27.18,26:27:22.21.20:31,31:30:23:21.26.25,23:22:28.26.27:20.19.31,23:22:31:28.27.18,THB:27:28:23:21.26.25,27:26:23:30.28.29,20:21:30:23.24.29,20:21:30.28.27:23.25.24,20:21:23:30.28.29,18:27:22:20.19.31,18:19:22:28.26.27,18:27:30:23.24.29,17:18:22.21.20:31,(61.29,-13.3,;59.95,-12.53,;59.96,-10.99,;58.62,-13.3,;58.61,-14.84,;57.27,-15.61,;55.95,-14.83,;54.61,-15.59,;53.28,-14.82,;51.94,-15.58,;50.61,-14.81,;50.63,-13.28,;51.95,-12.5,;53.28,-13.27,;49.29,-12.51,;47.96,-13.28,;47.96,-14.82,;46.62,-12.51,;45.29,-13.28,;43.89,-12.7,;42.85,-13.93,;42.85,-15.52,;41.36,-15.94,;41.35,-17.48,;42.68,-18.25,;44.26,-17.62,;44.27,-16.08,;45.27,-14.81,;43.88,-15.15,;43.88,-16.83,;42.56,-14.66,;42.55,-13.18,;55.95,-13.29,;57.28,-12.53,)|
Structure:
Search PDB for entries with ligand similarity: