6ZWE
 
 | | Crystal structure of human acetylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide) | | Descriptor: | (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Da Silva, O, Dias, J, Nachon, F, Brazzolotto, X. | | Deposit date: | 2020-07-28 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Fine-Tuning the Biological Profile of Multitarget Mitochondriotropic Antioxidants for Neurodegenerative Diseases.
Antioxidants (Basel), 10, 2021
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1P0I
 | | Crystal structure of human butyryl cholinesterase | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nicolet, Y, Lockridge, O, Masson, P, Fontecilla-Camps, J.C, Nachon, F. | | Deposit date: | 2003-04-10 | | Release date: | 2003-08-05 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of human butyrylcholinesterase and of its complexes with substrate and products.
J.Biol.Chem., 278, 2003
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1P0M
 | | Crystal structure of human butyryl cholinesterase in complex with a choline molecule | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nicolet, Y, Lockridge, O, Masson, P, Fontecilla-Camps, J.C, Nachon, F. | | Deposit date: | 2003-04-10 | | Release date: | 2003-08-05 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Crystal structure of human butyrylcholinesterase and of its complexes with substrate and products.
J.Biol.Chem., 278, 2003
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1P0Q
 | | Crystal structure of soman-aged human butyryl cholinesterase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Nicolet, Y, Lockridge, O, Masson, P, Fontecilla-Camps, J.C, Nachon, F. | | Deposit date: | 2003-04-10 | | Release date: | 2003-08-05 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Crystal structure of human butyrylcholinesterase and of its complexes with substrate and products.
J.Biol.Chem., 278, 2003
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1P0P
 | | Crystal structure of soman-aged human butyryl cholinesterase in complex with the substrate analog butyrylthiocholine | | Descriptor: | 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nicolet, Y, Lockridge, O, Masson, P, Fontecilla-Camps, J.C, Nachon, F. | | Deposit date: | 2003-04-10 | | Release date: | 2003-08-05 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of human butyrylcholinesterase and of its complexes with substrate and products.
J.Biol.Chem., 278, 2003
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7P1N
 | | Crystal structure of human acetylcholinesterase in complex with (2R,3R,4S,5S,6R)-2-{4-[1-(4-{5-hydroxy-6-[(E)-(hydroxyimino)methyl]pyridin-2-yl}butyl)-1H-1,2,3-triazol-4-yl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol oxime | | Descriptor: | (2R,3R,4S,5S,6R)-2-[4-[1-[4-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Da Silva, O, Dias, J, Nachon, F. | | Deposit date: | 2021-07-02 | | Release date: | 2022-06-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | A New Class of Bi- and Trifunctional Sugar Oximes as Antidotes against Organophosphorus Poisoning.
J.Med.Chem., 65, 2022
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2CEK
 | | Conformational Flexibility in the Peripheral Site of Torpedo californica Acetylcholinesterase Revealed by the Complex Structure with a Bifunctional Inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sanson, B, Colletier, J.P, Nachon, F, Gabellieri, E, Fattorusso, C, Campiani, G, Weik, M. | | Deposit date: | 2006-02-08 | | Release date: | 2006-04-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Conformational flexibility in the peripheral site of Torpedo californica acetylcholinesterase revealed by the complex structure with a bifunctional inhibitor.
J. Am. Chem. Soc., 128, 2006
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5K5E
 | | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | De la Mora, E, Dighe, S.N, Deora, G.S, Ross, B.P, Nachon, F, Brazzolotto, X. | | Deposit date: | 2016-05-23 | | Release date: | 2016-07-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening.
J.Med.Chem., 59, 2016
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3DL7
 | | Aged Form of Mouse Acetylcholinesterase Inhibited by Tabun- Update | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, CHLORIDE ION, ... | | Authors: | Carletti, E, Li, H, Li, B, Ekstrom, F, Nicolet, Y, Loiodice, M, Gillon, E, Froment, M.T, Lockridge, O, Schopfer, L.M, Masson, P, Nachon, F. | | Deposit date: | 2008-06-26 | | Release date: | 2008-12-02 | | Last modified: | 2021-03-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Aging of Cholinesterases Phosphylated by Tabun Proceeds through O-Dealkylation.
J.Am.Chem.Soc., 130, 2008
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3DL4
 | | Non-Aged Form of Mouse Acetylcholinesterase Inhibited by Tabun- Update | | Descriptor: | Acetylcholinesterase, HEXAETHYLENE GLYCOL | | Authors: | Carletti, E, Li, H, Li, B, Ekstrom, F, Nicolet, Y, Loiodice, M, Gillon, E, Froment, M.T, Lockridge, O, Schopfer, L.M, Masson, P, Nachon, F. | | Deposit date: | 2008-06-26 | | Release date: | 2008-12-02 | | Last modified: | 2021-03-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Aging of Cholinesterases Phosphylated by Tabun Proceeds through O-Dealkylation.
J.Am.Chem.Soc., 130, 2008
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2XQK
 | | X-ray Structure of human butyrylcholinesterase inhibited by pure enantiomer VX-(S) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Wandhammer, M, Carletti, E, Gillon, E, Masson, P, Goeldner, M, Noort, D, Nachon, F. | | Deposit date: | 2010-09-02 | | Release date: | 2011-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Study of the Complex Stereoselectivity of Human Butyrylcholinesterase for the Neurotoxic V-Agents.
J.Biol.Chem., 286, 2011
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2XQF
 | | X-ray Structure of human butyrylcholinesterase inhibited by racemic VX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Wandhammer, M, Carletti, E, Gillon, E, Masson, P, Goeldner, M, Noort, D, Nachon, F. | | Deposit date: | 2010-09-02 | | Release date: | 2011-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Study of the Complex Stereoselectivity of Human Butyrylcholinesterase for the Neurotoxic V-Agents.
J.Biol.Chem., 286, 2011
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2XQG
 | | X-ray Structure of human butyrylcholinesterase inhibited by racemic VR | | Descriptor: | 2-METHYLPROPYL HYDROGEN (R)-METHYLPHOSPHONATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wandhammer, M, Carletti, E, Gillon, E, Masson, P, Goeldner, M, Noort, D, Nachon, F. | | Deposit date: | 2010-09-02 | | Release date: | 2011-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Study of the Complex Stereoselectivity of Human Butyrylcholinesterase for the Neurotoxic V-Agents.
J.Biol.Chem., 286, 2011
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2XQJ
 | | X-ray Structure of human butyrylcholinesterase inhibited by pure enantiomer VX-(R) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Wandhammer, M, Carletti, E, Gillon, E, Masson, P, Goeldner, M, Noort, D, Nachon, F. | | Deposit date: | 2010-09-02 | | Release date: | 2011-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Study of the Complex Stereoselectivity of Human Butyrylcholinesterase for the Neurotoxic V-Agents.
J.Biol.Chem., 286, 2011
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7ZPB
 | | Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | | Deposit date: | 2022-04-27 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
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3DJY
 | | Nonaged Form of Human Butyrylcholinesterase Inhibited by Tabun | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Carletti, E, Nachon, F. | | Deposit date: | 2008-06-24 | | Release date: | 2008-12-02 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Aging of Cholinesterases Phosphylated by Tabun Proceeds through O-Dealkylation.
J.Am.Chem.Soc., 130, 2008
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7QBR
 | | Human butyrylcholinesterase in complex with (Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
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7QBQ
 | | Human butyrylcholinesterase in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide | | Descriptor: | 1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
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6XTA
 | | Recombinant human butyrylcholinesterase in complex with (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide | | Descriptor: | (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Meden, A, Knez, D, Gobec, S. | | Deposit date: | 2020-01-15 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-activity relationship study of tryptophan-based butyrylcholinesterase inhibitors.
Eur.J.Med.Chem., 208, 2020
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8AI7
 | | Structure of carbamoylated human butyrylcholinesterase upon reaction with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl N,N-dimethylcarbamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol, ... | | Authors: | Brazzolotto, X, Meden, A, Knez, D, Gobec, S, Nachon, F. | | Deposit date: | 2022-07-25 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead.
Eur.J.Med.Chem., 247, 2023
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7Q1M
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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7Q1N
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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7Q1P
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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7Q1O
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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7QHE
 | | Human Butyrylcholinesterase in complex with (S)-1-(4-((naphthalen-1-yl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide | | Descriptor: | (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Jing, L, Zhan, P, Liu, X, Nachon, F. | | Deposit date: | 2021-12-12 | | Release date: | 2022-12-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies.
Bioorg.Chem., 134, 2023
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