5ALI-Q3B
IC50 <86 nM
General
Type : Urea derivative,Pyrimidine,Imidazole,Sulfur Compound
Chemical_Nomenclature : 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
Canonical SMILES : COC1=CC=C(C=C1)NC(=O)NC2=CC=CC(=C2)C3=C(N(C=N3)CC4CCCO4)C5=NC6=C(N=CN=C6S5)N
InChI : InChI=1S\/C27H26N8O3S\/c1-37-19-9-7-17(8-10-19)32-27(36)33-18-5-2-4-16(12-18)21-23(35(15-31-21)13-20-6-3-11-38-20)26-34-22-24(28)29-14-30-25(22)39-26\/h2,4-5,7-10,12,14-15,20H,3,6,11,13H2,1H3,(H2,28,29,30)(H2,32,33,36)\/t20-\/m0\/s1
InChIKey : ABVBWRLOEHXZBY-FQEVSTJZSA-N
Other name(s) : 1-[3-[5-(7-Aminothiazolo[5,4-D]pyrimidin-2-Yl)-1-[[(2s)-Tetrahydrofuran-2-Yl]methyl]imidazol-4-Yl]phenyl]-3-(4-Methoxyphenyl)urea,Q27464677,Q3B
MW : 542.6
Formula : C27H26N8O3S
CAS_number :
PubChem : 91754977
UniChem : ABVBWRLOEHXZBY-FQEVSTJZSA-N
IUPHAR :
Wikipedia :
Target
Families : 5ALI-Q3B ligand of proteins in family: Epoxide_hydrolase
Stucture :
Protein : human-EPHX2
References (1)
| 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 : Oster_2015_Drug.Discov.Today_20_1104 |
| ESTHER : Oster_2015_Drug.Discov.Today_20_1104 |
| PubMedSearch : Oster_2015_Drug.Discov.Today_20_1104 |
| PubMedID: 25931264 |
| Gene_locus related to this paper: human-EPHX2 |