Reaction Details Report a problem with these data
Target
Bifunctional epoxide hydrolase 2
Ligand
BDBM50383503
Substrate
n/a
Meas. Tech.
ChEMBL_818494 (CHEMBL2032586)
IC50
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:
BDBM50383503
Synonyms:
CHEMBL2031950
Type:
Small organic molecule
Emp. Form.:
C24H32N2O3
Mol. Mass.:
396.5225
SMILES:
O=C(N[C@H]1CC[C@@H](CC1)OC(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 |r,wU:3.2,wD:6.9,TLB:18:19:22:26.25.24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,(-5.11,-31.85,;-5.11,-33.39,;-3.77,-34.16,;-2.44,-33.39,;-2.44,-31.85,;-1.1,-31.08,;.23,-31.86,;.23,-33.4,;-1.1,-34.16,;1.57,-31.09,;2.9,-31.87,;2.9,-33.41,;4.24,-31.1,;5.56,-31.88,;6.9,-31.12,;6.9,-29.57,;5.56,-28.8,;4.23,-29.57,;-6.44,-34.16,;-7.77,-33.39,;-8.78,-34.67,;-10.19,-34.11,;-11.69,-34.53,;-10.49,-33.26,;-10.5,-31.76,;-9.15,-31.29,;-10.19,-32.52,;-7.76,-31.86,;-9.16,-33.74,)|
Structure:
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