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PDB: 26 results

4XII
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BU of 4xii by Molmil
X-ray structure of human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide
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:Knez, D, Boris, B, Coquelle, N, Sosic, I, Sink, R, Brazzolotto, X, Mravljak, J, Colletier, J.P, Gobec, S.
Deposit date:2015-01-07
Release date:2015-07-08
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-based development of nitroxoline derivatives as potential multifunctional anti-Alzheimer agents.
Bioorg.Med.Chem., 23, 2015
3ZM6
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BU of 3zm6 by Molmil
CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR
Descriptor: N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide, UDP-N-ACETYLMURAMOYL-TRIPEPTIDE--D-ALANYL-D-ALANINE LIGASE
Authors:Hrast, M, Turk, S, Sosic, I, Knez, D, Randall, C.P, Barreteau, H, Contreras-Martel, C, Dessen, A, ONeill, A.J, Mengin-Lecreulx, D, Blanot, D, Gobec, S.
Deposit date:2013-02-05
Release date:2013-07-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Structure-Activity Relationships of New Cyanothiophene Inhibitors of the Essential Peptidoglycan Biosynthesis Enzyme Murf.
Eur.J.Med.Chem., 66C, 2013
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:2024-10-16
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
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:2024-10-16
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
5LKR
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BU of 5lkr by Molmil
Human Butyrylcholinesterase complexed with N-Propargyliperidines
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, ...
Authors:Coquelle, N, Knez, D, Colletier, J.P, Gobec, S.
Deposit date:2016-07-23
Release date:2016-12-14
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:N-Propargylpiperidines with naphthalene-2-carboxamide or naphthalene-2-sulfonamide moieties: Potential multifunctional anti-Alzheimer's agents.
Bioorg. Med. Chem., 25, 2017
6F7Q
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BU of 6f7q by Molmil
Human Butyrylcholinesterase complexed with N-Propargyliperidines
Descriptor: 1,2-ETHANEDIOL, 2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Coquelle, N, Knez, D, Colletier, J.P, Gobec, S.
Deposit date:2017-12-11
Release date:2018-09-05
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Multi-target-directed ligands for treating Alzheimer's disease: Butyrylcholinesterase inhibitors displaying antioxidant and neuroprotective activities.
Eur.J.Med.Chem., 156, 2018
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:2024-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-activity relationship study of tryptophan-based butyrylcholinesterase inhibitors.
Eur.J.Med.Chem., 208, 2020
3ZM5
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BU of 3zm5 by Molmil
CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR
Descriptor: 2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide, UDP-N-ACETYLMURAMOYL-TRIPEPTIDE--D-ALANYL-D-ALANINE LIGASE
Authors:Hrast, M, Turk, S, Sosic, I, Knez, D, Randall, C.P, Barreteau, H, Contreras-Martel, C, Dessen, A, ONeill, A.J, Mengin-Lecreulx, D, Blanot, D, Gobec, S.
Deposit date:2013-02-05
Release date:2013-07-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Structure-Activity Relationships of New Cyanothiophene Inhibitors of the Essential Peptidoglycan Biosynthesis Enzyme Murf.
Eur.J.Med.Chem., 66C, 2013
8QTW
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BU of 8qtw by Molmil
Structure of human butyrylcholinesterase with (3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl)(methyl)carbamoylated Ser198
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, Meden, A, Knez, D, Gobec, S, Nachon, F.
Deposit date:2023-10-13
Release date:2024-10-23
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structure of human butyrylcholinesterase with (3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl)(methyl)carbamoylated Ser198
To Be Published
8QTX
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BU of 8qtx by Molmil
Structure of human butyrylcholinesterase with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-N-methyl-1H-indol-7-amine
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, Meden, A, Knez, D, Gobec, S, Nachon, F.
Deposit date:2023-10-13
Release date:2024-10-23
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structure of human butyrylcholinesterase with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-N-methyl-1H-indol-7-amine
To Be Published
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
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
7BO3
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BU of 7bo3 by Molmil
Human Butyrylcholinesterase in complex with N-(2-(1H-Indol-3-yl)ethyl)-2-cycloheptyl-N-methylethan-1-amine
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, Meden, A, Knez, D, Nachon, F, Gobec, S.
Deposit date:2021-01-23
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series.
Eur.J.Med.Chem., 234, 2022
7BO4
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BU of 7bo4 by Molmil
Human Butyrylcholinesterase in complex with 3-(2-(butyl(2-cycloheptylethyl)amino)ethyl)-1H-indol-6-ol
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, Meden, A, Knez, D, Nachon, F, Gobec, S.
Deposit date:2021-01-23
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.401 Å)
Cite:From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series.
Eur.J.Med.Chem., 234, 2022
6RLE
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BU of 6rle by Molmil
Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 97
Descriptor: 4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Iacovino, L.G, Knez, D, Colettis, N, Sova, M, Pislar, A, Higgs, J, Kamecki, F, Mangialavori, I, Dolsak, A, Zakelj, S, Trontelj, J, Kos, J, Marder, N.M, Gobec, S, Binda, C.
Deposit date:2019-05-02
Release date:2020-01-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Stereoselective Activity of 1-Propargyl-4-styrylpiperidine-like Analogues That Can Discriminate between Monoamine Oxidase Isoforms A and B.
J.Med.Chem., 63, 2020
6RKB
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BU of 6rkb by Molmil
Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 1
Descriptor: 4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Iacovino, L.G, Knez, D, Colettis, N, Sova, M, Pislar, A, Higgs, J, Kamecki, F, Mangialavori, I, Dolsak, A, Zakelj, S, Trontelj, J, Kos, J, Marder, N.M, Gobec, S, Binda, C.
Deposit date:2019-04-30
Release date:2020-01-29
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Stereoselective Activity of 1-Propargyl-4-styrylpiperidine-like Analogues That Can Discriminate between Monoamine Oxidase Isoforms A and B.
J.Med.Chem., 63, 2020
6RKP
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BU of 6rkp by Molmil
Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 84
Descriptor: 1-[(~{E})-prop-1-enyl]-4-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Iacovino, L.G, Knez, D, Colettis, N, Sova, M, Pislar, A, Higgs, J, Kamecki, F, Mangialavori, I, Dolsak, A, Zakelj, S, Trontelj, J, Kos, J, Marder, N.M, Gobec, S, Binda, C.
Deposit date:2019-04-30
Release date:2020-01-29
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Stereoselective Activity of 1-Propargyl-4-styrylpiperidine-like Analogues That Can Discriminate between Monoamine Oxidase Isoforms A and B.
J.Med.Chem., 63, 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:2024-10-23
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:2024-10-23
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
6QAB
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BU of 6qab by Molmil
Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium
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 (2.49 Å)
Cite:Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
6R6V
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BU of 6r6v by Molmil
Structure of recombinant human butyrylcholinesterase in complex with a fluorescent coumarin-based probe
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, Knez, D, Gobec, S.
Deposit date:2019-03-28
Release date:2020-01-15
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes.
J Enzyme Inhib Med Chem, 35, 2020
6R6W
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BU of 6r6w by Molmil
Structure of recombinant human butyrylcholinesterase in complex with a fluorescent NBD-based probe
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, Knez, D, Gobec, S.
Deposit date:2019-03-28
Release date:2020-01-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.474 Å)
Cite:Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes.
J Enzyme Inhib Med Chem, 35, 2020
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

 

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