4HHQ
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![BU of 4hhq by Molmil](/molmil-images/mine/4hhq) | Serum paraoxonase-1 by directed evolution with the H115Q and H134Q mutations | Descriptor: | BROMIDE ION, CALCIUM ION, DODECYL-BETA-D-MALTOSIDE, ... | Authors: | Moshe, B.-D, Grzegorz, W, Mikael, E, Israel, S, Joel, L.S, Dan, S.T. | Deposit date: | 2012-10-10 | Release date: | 2013-03-27 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Catalytic metal ion rearrangements underline promiscuity and evolvability of a metalloenzyme. J.Mol.Biol., 425, 2013
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4HHO
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![BU of 4hho by Molmil](/molmil-images/mine/4hho) | Serum paraoxonase-1 by directed evolution with the H115W mutation | Descriptor: | BROMIDE ION, CALCIUM ION, DODECYL-BETA-D-MALTOSIDE, ... | Authors: | Moshe, B.-D, Grzegorz, W, Mikael, E, Israel, S, Joel, L.S, Dan, S.T. | Deposit date: | 2012-10-10 | Release date: | 2013-03-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Catalytic metal ion rearrangements underline promiscuity and evolvability of a metalloenzyme. J.Mol.Biol., 425, 2013
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6XYY
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![BU of 6xyy by Molmil](/molmil-images/mine/6xyy) | Update of ACHE FROM DROSOPHILA MELANOGASTER COMPLEX WITH TACRINE DERIVATIVE 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE, Acetylcholinesterase, ... | Authors: | Nachon, F, Sussman, J.L. | Deposit date: | 2020-01-31 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A Second Look at the Crystal Structures ofDrosophila melanogasterAcetylcholinesterase in Complex with Tacrine Derivatives Provides Insights Concerning Catalytic Intermediates and the Design of Specific Insecticides. Molecules, 25, 2020
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3I6Z
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![BU of 3i6z by Molmil](/molmil-images/mine/3i6z) | 3D Structure of Torpedo californica acetylcholinesterase complexed with N-saccharinohexyl-galanthamine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide, ... | Authors: | Lamba, D, Bartolucci, C. | Deposit date: | 2009-07-07 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives. J.Med.Chem., 53, 2010
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3I6M
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![BU of 3i6m by Molmil](/molmil-images/mine/3i6m) | 3D Structure of Torpedo californica acetylcholinesterase complexed with N-piperidinopropyl-galanthamine | Descriptor: | (4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Lamba, D, Bartolucci, C. | Deposit date: | 2009-07-07 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives. J.Med.Chem., 53, 2010
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6H13
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![BU of 6h13 by Molmil](/molmil-images/mine/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
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![BU of 6h12 by Molmil](/molmil-images/mine/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: | 2024-01-17 | 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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5DLP
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![BU of 5dlp by Molmil](/molmil-images/mine/5dlp) | Acetylcholinesterase Methylene Blue no PEG | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM, Acetylcholinesterase, ... | Authors: | Dym, O. | Deposit date: | 2015-09-07 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex. Protein Sci., 25, 2016
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5E4J
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![BU of 5e4j by Molmil](/molmil-images/mine/5e4j) | Acetylcholinesterase Methylene Blue no PEG | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, DECAMETHONIUM ION, ... | Authors: | Dym, O. | Deposit date: | 2015-10-06 | Release date: | 2016-03-30 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex. Protein Sci., 25, 2016
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5E4T
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![BU of 5e4t by Molmil](/molmil-images/mine/5e4t) | Acetylcholinesterase Methylene Blue with PEG | Descriptor: | 1,2-ETHANEDIOL, 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM, Acetylcholinesterase, ... | Authors: | Dym, O. | Deposit date: | 2015-10-07 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex. Protein Sci., 25, 2016
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5E2I
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![BU of 5e2i by Molmil](/molmil-images/mine/5e2i) | Acetylcholinesterase Methylene Blue no PEG | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, DECAMETHONIUM ION, ... | Authors: | Dym, O. | Deposit date: | 2015-10-01 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex. Protein Sci., 25, 2016
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3LS7
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![BU of 3ls7 by Molmil](/molmil-images/mine/3ls7) | Crystal structure of Thermolysin in complex with Xenon | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Behnen, J, Klebe, G, Heine, A, Brumshtein, B. | Deposit date: | 2010-02-12 | Release date: | 2011-02-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Old acquantance rediscovered, use of xenon/protein complexes as a generic tool for SAD phasing of in house data To be Published
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3LZY
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![BU of 3lzy by Molmil](/molmil-images/mine/3lzy) | |
3T1G
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![BU of 3t1g by Molmil](/molmil-images/mine/3t1g) | |
6EYF
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![BU of 6eyf by Molmil](/molmil-images/mine/6eyf) | Butyrylcolinesterase expressed in CHO cells co-crystallised with a rivastigmine analogue | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, GLYCEROL, ... | Authors: | Brazzolotto, X, De la Mora, E, Dighe, S, Ross, B. | Deposit date: | 2017-11-12 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Rivastigmine and metabolite analogues with putative Alzheimer's disease-modifying properties in a Caenorhabditis elegans model Commun Chem, 2019
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3VGC
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![BU of 3vgc by Molmil](/molmil-images/mine/3vgc) | GAMMA-CHYMOTRYPSIN L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ACID INHIBITOR COMPLEX | Descriptor: | GAMMA CHYMOTRYPSIN, L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID, SULFATE ION | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | Deposit date: | 1997-05-01 | Release date: | 1997-11-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes. Biochemistry, 37, 1998
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7AIV
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![BU of 7aiv by Molmil](/molmil-images/mine/7aiv) | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide | Descriptor: | 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide, Acetylcholinesterase | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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7AIW
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![BU of 7aiw by Molmil](/molmil-images/mine/7aiw) | Crystal structure of Torpedo Californica acetylcholinesterase in complex with (E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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7AIS
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![BU of 7ais by Molmil](/molmil-images/mine/7ais) | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide, Acetylcholinesterase, ... | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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7AIY
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![BU of 7aiy by Molmil](/molmil-images/mine/7aiy) | Crystal structure of human butyrylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | Descriptor: | 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Cholinesterase | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.937 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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7AIX
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![BU of 7aix by Molmil](/molmil-images/mine/7aix) | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | Descriptor: | 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Acetylcholinesterase, CHLORIDE ION, ... | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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7AIU
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![BU of 7aiu by Molmil](/molmil-images/mine/7aiu) | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide, Acetylcholinesterase, ... | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.996 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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7AIT
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![BU of 7ait by Molmil](/molmil-images/mine/7ait) | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide | Descriptor: | 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide, Acetylcholinesterase | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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6EZH
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![BU of 6ezh by Molmil](/molmil-images/mine/6ezh) | Torpedo californica AChE in complex with indolic multi-target directed ligand | Descriptor: | 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Santoni, G, Lalut, J, Karila, D, Lecoutey, C, Davis, A, Nachon, F, Sillman, I, Sussman, J, Weik, M, Maurice, T, Dallemagne, P, Rochais, C. | Deposit date: | 2017-11-15 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Novel multitarget-directed ligands targeting acetylcholinesterase and sigma1receptors as lead compounds for treatment of Alzheimer's disease: Synthesis, evaluation, and structural characterization of their complexes with acetylcholinesterase. Eur J Med Chem, 162, 2018
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6EZG
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![BU of 6ezg by Molmil](/molmil-images/mine/6ezg) | Torpedo californica AChE in complex with indolic multi-target directed ligand | Descriptor: | 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Santoni, G, Lalut, J, Karila, D, Lecoutey, C, Davis, A, Nachon, F, Sillman, I, Sussman, J, Weik, M, Maurice, T, Dallemagne, P, Rochais, C. | Deposit date: | 2017-11-15 | Release date: | 2018-11-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel multitarget-directed ligands targeting acetylcholinesterase and sigma1receptors as lead compounds for treatment of Alzheimer's disease: Synthesis, evaluation, and structural characterization of their complexes with acetylcholinesterase. Eur J Med Chem, 162, 2018
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