beta-lactam-B142-closed
In the structure the beta-lactam ring is described as open
General
Type : Piperazine,beta-Lactam,Benzoate
Chemical_Nomenclature :
Canonical SMILES : C1(=CC=C(C=C1)CN2CCN(CC2)C(C3=CC(=CC(=C3)C(=O)OC)N4C(C(C4=O)(CC)CC)=O)=O)Br
InChI : InChI=1S\/C27H30BrN3O5.C2H6\/c1-4-27(5-2)25(34)31(26(27)35)22-15-19(14-20(16-22)24(33)36-3)23(32)30-12-10-29(11-13-30)17-18-6-8-21(28)9-7-18\;1-2\/h6-9,14-16H,4-5,10-13,17H2,1-3H3\;1-2H3
InChIKey : PKSUIJKMDDGWPM-UHFFFAOYSA-N
Other name(s) :
MW : 586.52
Formula : C29H36BrN3O5
CAS_number :
PubChem : 156022734
UniChem : PKSUIJKMDDGWPM-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : beta-lactam-B142-closed ligand of proteins in family: DPP4N_Peptidase_S9
Stucture : 7OR4 Crystal structure of DPP8 in complex with a b-lactam based inhibitor, B142
Protein : human-DPP8
References (1)
| Title : Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9 - Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| Author(s) : Carvalho LAR , Ross B , Fehr L , Bolgi O , Wohrle S , Lum KM , Podlesainski D , Vieira AC , Kiefersauer R , Felix R , Rodrigues T , Lucas SD , Gross O , Geiss-Friedlander R , Cravatt BF , Huber R , Kaiser M , Moreira R |
| Ref : Angew Chem Int Ed Engl , : , 2022 |
| Abstract : Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| ESTHER : Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| PubMedSearch : Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| PubMedID: 36089535 |
| Gene_locus related to this paper: human-DPP8 , human-DPP9 |