5ALZ-XQ9
IC50 6 nM
General
Type : Urea derivative, Adamantyl, Piperidine, Sulfur Compound, Sulfonyl, Sulfonamide
Chemical_Nomenclature : 1-(1-adamantyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
Canonical SMILES : CS(=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3
InChI : InChI=1S\/C17H29N3O3S\/c1-24(22,23)20-4-2-15(3-5-20)18-16(21)19-17-9-12-6-13(10-17)8-14(7-12)11-17\/h12-15H,2-11H2,1H3,(H2,18,19,21)
InChIKey : DBPGHZGPUBWOQS-UHFFFAOYSA-N
Other name(s) : CHEMBL1668935 || SCHEMBL3213643 || BDBM100435 || BDBM50335966
MW : 355.5
Formula : C17H29N3O3S
CAS_number :
PubChem : 24871512
UniChem : DBPGHZGPUBWOQS-UHFFFAOYSA-N
Target
Families : 5ALZ-XQ9 ligand of proteins in family
Epoxide_hydrolase
Protein :
human-EPHX2
References (2)
| Title : Exploring serial crystallography for drug discovery - Dunge_2024_IUCrJ__ |
| Author(s) : Dunge A , Phan C , Uwangue O , Bjelcic M , Gunnarsson J , Wehlander G , Kack H , Branden G |
| Ref : IUCrJ , : , 2024 |
| Abstract : |
| PubMedSearch : Dunge_2024_IUCrJ__ |
| PubMedID: 39072424 |
| Title : Successful generation of structural information for fragment-based drug discovery - Oster_2015_Drug.Discov.Today_20_1104 |
| Author(s) : Oster L , Tapani S , Xue Y , Kack H |
| Ref : Drug Discov Today , 20 :1104 , 2015 |
| Abstract : |
| PubMedSearch : Oster_2015_Drug.Discov.Today_20_1104 |
| PubMedID: 25931264 |
| Gene_locus related to this paper: human-EPHX2 |