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Inhibitor Report for: 7QB4-Cpd2

(+)-2 MAO-B Ki muM 0.093 +/- 0.015; MAO-B IC50 muM 0.023 +/- 0.003 ; human AChE IC50 muM 1.6 +/- 0.1; mouse AChE IC50 muM 1.5 +/- 0.1 (-)-2 MAO-B Ki muM 0.19 +/- 0.02; MAO-B IC50 muM 0.19 +/- 0.08 ; human AChE IC50 muM 1.3 +/- 0.2; mouse AChE IC50 muM 0.70 +/- 0.05 (+/-)-2 MAO-B Ki muM 0.13 +/- 0.02; MAO-B IC50 muM 0.030 +/- 0.005 ; human AChE IC50 muM 1.4 +/- 0.3


General
Type Monoamine-oxidase-inhibitor, Multitarget, Coumarin, Derivative of Donepezil
Chemical_Nomenclature 7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
Canonical SMILES C1CCN(CC1CC2=CC=CC=C2)COC3=CC=C4C(=C3)OC(C(=C4C)C)=O"
InChI InChI=1S/C24H27NO3/c1-17-18(2)24(26)28-23-14-21(10-11-22(17)23)27-16-25-12-6-9-20(15-25)13-19-7-4-3-5-8-19/h3-5,7-8,10-11,14,20H,6,9,12-13,15-16H2,1-2H3
InChIKey ZFKAYDJLMRKEEQ-UHFFFAOYSA-N
Other name(s)
________________________________________________________________________________________________
MW|377.48
Formula|C24H27NO3
CAS_number|
PubChem|
UniChem|ZFKAYDJLMRKEEQ-UHFFFAOYSA-N
IUPHAR|
Wikipedia|

Target
Stucture | 1 structure: 7QB4: Mus musculus Acetylcholinesterase in complex with 7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one multitargeting inhibitor of AChE and MAO

References:
Search PubMed for references concerning: 7QB4-Cpd2
    Title: Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures
    Ekstrom F, Gottinger A, Forsgren N, Catto M, Iacovino LG, Pisani P, Binda C
    Ref: ACS Med Chem Lett, 13:499, 2022 : PubMed