6TT0
 
 | | Crystal structure of a potent and reversible dual binding site Acetylcholinesterase chiral inhibitor | | Descriptor: | (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | de la Mora, E, Mangiatordi, G.F, Belviso, B.D, Caliandro, R, Colletier, J.P, Catto, M. | | Deposit date: | 2019-12-22 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.80003023 Å) | | Cite: | Chiral Separation, X-ray Structure, and Biological Evaluation of a Potent and Reversible Dual Binding Site AChE Inhibitor.
Acs Med.Chem.Lett., 11, 2020
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6H14
 | | Crystal structure of TcACHE complexed to 1-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)urea | | Descriptor: | 1,2-ETHANEDIOL, 1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6H13
 | | Crystal structure of TcACHE complexed to1-(4-((Methyl((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)pyridin-2-yl)-3-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)urea | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6H12
 | | Crystal structure of TcACHE complexed to 1-(6-Oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)pyridin-2-yl)urea | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6TOV
 | | Crystal Structure of Teicoplanin Aglycone | | Descriptor: | DIMETHYL SULFOXIDE, Teicoplanin Aglycone | | Authors: | Belviso, B.D, Carrozzini, B, Caliandro, R, Altomare, C.D, Bolognino, I, Cellamare, S. | | Deposit date: | 2019-12-12 | | Release date: | 2020-01-15 | | Last modified: | 2022-01-19 | | Method: | X-RAY DIFFRACTION (0.767 Å) | | Cite: | Enantiomeric Separation and Molecular Modelling of Bioactive 4-Aryl-3,4-dihydropyrimidin-2(1H)-one Ester Derivatives on Teicoplanin-Based Chiral Stationary Phase
Separations, 2022
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7P4F
 | | Crystal Structure of Monoamine Oxidase B in complex with inhibitor 1 | | Descriptor: | 4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Iacovino, L.G, Binda, C, Pisani, L. | | Deposit date: | 2021-07-11 | | Release date: | 2022-05-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures.
Acs Med.Chem.Lett., 13, 2022
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7P4H
 | | Crystal Structure of Monoamine Oxidase B in complex with inhibitor (+)-2 | | Descriptor: | 3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen-2-one, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Iacovino, L.G, Binda, C, Pisani, L. | | Deposit date: | 2021-07-11 | | Release date: | 2022-05-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures.
Acs Med.Chem.Lett., 13, 2022
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7QB4
 | | Mus Musculus Acetylcholinesterase in complex with 7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | | Authors: | Ekstrom, F.J, Forsgren, N. | | Deposit date: | 2021-11-18 | | Release date: | 2022-04-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.500011 Å) | | Cite: | Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures.
Acs Med.Chem.Lett., 13, 2022
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7QAK
 | | Mus Musculus Acetylcholinesterase in complex with 7-[(4-{[benzyl(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-2H-chromen-2-one | | Descriptor: | 1,2-ETHANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Ekstrom, F.J, Forsgren, N. | | Deposit date: | 2021-11-17 | | Release date: | 2022-04-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.60000324 Å) | | Cite: | Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures.
Acs Med.Chem.Lett., 13, 2022
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