JUB
IC50 18nM for human BChE residual activity of 97% mAChE or 94% human AChE. Compound 3B of the paper Pajk et al. derived from inhibitor 5DYW-5hf descibed in Kosak et al. 2016
General
Type : Piperidine,Piperazine,NBD-nitro-benzoxadiazol-fluorescent,Benzoxadiazole,Sulfur Compound,Sulfonamide,Naphthalen
Chemical_Nomenclature : N-((1-Benzylpiperidin-3-yl)methyl)-N-(2-(4-(7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)piperazin-1-yl)ethyl)naphthalene-2-sulfonamide
Canonical SMILES : CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC(=CS3)CN4CCCC(C4)CN(CCN(C)C)C(=O)C5=CC6=CC=CC=C6C=C5
InChI : InChI=1S\/C35H40N7O5S\/c43-42(44)33-15-14-32(34-35(33)37-47-36-34)40-20-17-38(18-21-40)19-22-41(48(45,46)31-13-12-29-10-4-5-11-30(29)23-31)26-28-9-6-16-39(25-28)24-27-7-2-1-3-8-27\/h1-5,7-8,10-15,23,28H,6,9,16-22,24-26H2,(H,43,44)\/q+1\/p+2\/t28-\/m0\/s1
InChIKey : QBNBLJUWYPBAGF-NDEPHWFRSA-P
Other name(s) : [7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium,JUB,6R6W-JUB
MW : 670.28
Formula : C35H40N7O5S
CAS_number :
PubChem : 145946024
UniChem : QBNBLJUWYPBAGF-NDEPHWFRSA-P
IUPHAR :
Wikipedia :
Target
Families : JUB ligand of proteins in family: BCHE
Stucture : 6R6W Structure of recombinant human butyrylcholinesterase in complex with a fluorescent NBD-based probe
Protein : human-BCHE
References (1)
| Title : Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes - Pajk_2020_J.Enzyme.Inhib.Med.Chem_35_498 |
| Author(s) : Pajk S , Knez D , Kosak U , Zorovic M , Brazzolotto X , Coquelle N , Nachon F , Colletier JP , Zivin M , Stojan J , Gobec S |
| Ref : J Enzyme Inhib Med Chem , 35 :498 , 2020 |
| Abstract : Pajk_2020_J.Enzyme.Inhib.Med.Chem_35_498 |
| ESTHER : Pajk_2020_J.Enzyme.Inhib.Med.Chem_35_498 |
| PubMedSearch : Pajk_2020_J.Enzyme.Inhib.Med.Chem_35_498 |
| PubMedID: 31914836 |
| Gene_locus related to this paper: human-BCHE |