CHEMBL3402240-4A0-4Y2X
not really a good inhibitor IC50: 510 (nM) using PHOME as substrate, b ut better than many in the series
General
Type : Adamantyl
Chemical_Nomenclature : 2-[[2-(1-adamantyl)ethylamino]methyl]phenol
Canonical SMILES : C1C2CC3CC1CC(C2)(C3)CCNCC4=CC=CC=C4O
InChI : InChI=1S\/C19H27NO\/c21-18-4-2-1-3-17(18)13-20-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19\/h1-4,14-16,20-21H,5-13H2
InChIKey : ZQPUAJLAXSAIEG-UHFFFAOYSA-N
Other name(s) : CHEMBL3402240,2-[({2-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]ethyl}amino)methyl]phenol,ZINC4560144,BDBM50068104,4A0
MW : 285.4
Formula : C19H27NO
CAS_number :
PubChem : 2921482
UniChem : ZQPUAJLAXSAIEG-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : CHEMBL3402240-4A0-4Y2X ligand of proteins in family: Epoxide_hydrolase
Stucture : 4Y2X Structure of soluble epoxide hydrolase in complex with 2-({[2-(adamantan-1-yl)ethyl]amino}methyl)phenol
Protein : human-EPHX2
References (1)
| Title : Identification of N-ethylmethylamine as a novel scaffold for inhibitors of soluble epoxide hydrolase by crystallographic fragment screening - Amano_2015_Bioorg.Med.Chem_23_2310 |
| Author(s) : Amano Y , Tanabe E , Yamaguchi T |
| Ref : Bioorganic & Medicinal Chemistry , : , 2015 |
| Abstract : Amano_2015_Bioorg.Med.Chem_23_2310 |
| ESTHER : Amano_2015_Bioorg.Med.Chem_23_2310 |
| PubMedSearch : Amano_2015_Bioorg.Med.Chem_23_2310 |
| PubMedID: 25862210 |
| Gene_locus related to this paper: human-EPHX2 |