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PDB: 114 results

6G4P
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BU of 6g4p by Molmil
Non-aged form of Torpedo californica acetylcholinesterase inhibited by tabun analog NEDPA bound to uncharged reactivator 2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol, Acetylcholinesterase, ...
Authors:Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F.
Deposit date:2018-03-28
Release date:2018-08-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
7ZPB
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BU of 7zpb by Molmil
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
5K5E
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BU of 5k5e by Molmil
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
8AI7
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BU of 8ai7 by Molmil
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
2CEK
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BU of 2cek by Molmil
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
7QBR
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BU of 7qbr by Molmil
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
7QBQ
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BU of 7qbq by Molmil
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
7QHE
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BU of 7qhe by Molmil
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
7QHD
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BU of 7qhd by Molmil
Human Butyrylcholinesterase in complex with (S)-1-(4-((2-(1H-indol-3-yl)ethyl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide
Descriptor: (3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]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 (2.04 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
8CGO
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BU of 8cgo by Molmil
Structure of human butyrylcholinesterase in complex with N-{[2-(benzyloxy)-3-methoxyphenyl]methyl}-N-[3-(2-fluorophenyl)propyl]cyclobutanamine
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:Brazzolotto, X, Pidany, F, Korabecny, J, Cahlikova, L, Nachon, F.
Deposit date:2023-02-06
Release date:2023-06-14
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Highly selective butyrylcholinesterase inhibitors related to Amaryllidaceae alkaloids - Design, synthesis, and biological evaluation.
Eur.J.Med.Chem., 252, 2023
7Q1M
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BU of 7q1m by Molmil
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
7Q1N
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BU of 7q1n by Molmil
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
7Q1P
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BU of 7q1p by Molmil
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
7Q1O
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BU of 7q1o by Molmil
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
1P0I
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BU of 1p0i by Molmil
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
1P0M
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BU of 1p0m by Molmil
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
1P0Q
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BU of 1p0q by Molmil
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
1P0P
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BU of 1p0p by Molmil
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
6XTA
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BU of 6xta by Molmil
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
7P1N
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BU of 7p1n by Molmil
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
6SAM
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BU of 6sam by Molmil
Structure of human butyrylcholinesterase in complex with 1-(2,3-dihydro-1H-inden2-yl)piperidin-3-yl N-phenyl carbamate
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, Cholinesterase, ...
Authors:Brazzolotto, X, Kosak, U, Strasek, N, Knez, D, Gobec, S, Nachon, F.
Deposit date:2019-07-17
Release date:2020-04-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:N-alkylpiperidine carbamates as potential anti-Alzheimer's agents.
Eur.J.Med.Chem., 197, 2020
6QAC
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BU of 6qac by Molmil
Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide
Descriptor: (2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)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, Harst, M, Knez, D, Gobec, S.
Deposit date:2018-12-19
Release date:2019-03-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.771 Å)
Cite:Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
6QAD
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BU of 6qad by Molmil
Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide
Descriptor: (2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S.
Deposit date:2018-12-19
Release date:2019-03-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.497 Å)
Cite:Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
6QAE
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BU of 6qae by Molmil
Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine
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, Cholinesterase, ...
Authors:Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S.
Deposit date:2018-12-19
Release date:2019-03-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.487 Å)
Cite:Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
6QAA
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BU of 6qaa by Molmil
Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(2-cycloheptylethyl)-3-(1H-indol-3-yl)propanamide
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:Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S.
Deposit date:2018-12-19
Release date:2019-03-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.897 Å)
Cite:Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019

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