4B83
 
 | | Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-methoxy-benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4B85
 | | Mus musculus Acetylcholinesterase in complex with 4-Chloranyl-N-(2- diethylamino-ethyl)-benzenesulfonamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide, ACETYLCHOLINESTERASE, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4B80
 | | Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-fluoro-phenyl)-methanesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors.
J. Med. Chem., 56, 2013
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4B7Z
 | | Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-methylphenyl)-methanesulfonamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4B81
 | | Mus musculus Acetylcholinesterase in complex with 1-(4-Chloro-phenyl)- N-(2-diethylamino-ethyl)-methanesulfonamide | | Descriptor: | 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4B82
 | | Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-2-fluoranyl-benzenesulfonamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4B84
 | | Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-trifluoromethyl-benzenesulfonamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15-PENTAOXAHEPTADECANE, ACETYLCHOLINESTERASE, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-08-24 | | Release date: | 2013-09-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4BTL
 | | Aromatic interactions in acetylcholinesterase-inhibitor complexes | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ... | | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Qian, W, Engdahl, C, Berg, L, Ekstrom, F, Linusson, A. | | Deposit date: | 2013-06-18 | | Release date: | 2013-09-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
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4F1L
 | | Human Artd8 (Parp14, Bal2) - catalytic domain in complex with inhibitor A16(Z) | | Descriptor: | (2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid, NITRATE ION, Poly [ADP-ribose] polymerase 14 | | Authors: | Karlberg, T, Andersson, C.D, Lindgren, A, Spjut, S, Thorsell, A.G, Ekblad, T, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H. | | Deposit date: | 2012-05-07 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
J.Med.Chem., 55, 2012
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4F0E
 | | Human ADP-RIBOSYLTRANSFERASE 7 (ARTD7/PARP15), CATALYTIC DOMAIN IN COMPLEX WITH STO1102 | | Descriptor: | 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one, Poly [ADP-ribose] polymerase 15 | | Authors: | Karlberg, T, Andersson, C.D, Lindgren, A, Thorsell, A.G, Ekblad, T, Spjut, S, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H. | | Deposit date: | 2012-05-04 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
J.Med.Chem., 55, 2012
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4F1Q
 | | Human Artd8 (Parp14, Bal2) - catalytic domain in complex with A16(E) | | Descriptor: | (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid, NITRATE ION, Poly [ADP-ribose] polymerase 14 | | Authors: | Karlberg, T, Andersson, C.D, Lindgren, A, Spjut, S, Thorsell, A.G, Ekblad, T, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H. | | Deposit date: | 2012-05-07 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
J.Med.Chem., 55, 2012
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4GV0
 | | Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0355 | | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2012-08-30 | | Release date: | 2013-06-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
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4GV4
 | | Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0328 | | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2012-08-30 | | Release date: | 2013-06-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
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4GV2
 | | Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0354 | | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2012-08-30 | | Release date: | 2013-06-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
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4GV7
 | | Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor ME0328 | | Descriptor: | 2-methylquinazolin-4(3H)-one, Poly [ADP-ribose] polymerase 1 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2012-08-30 | | Release date: | 2013-06-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
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4L7P
 | | Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0395 | | Descriptor: | (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2013-06-14 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
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4L7N
 | | Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1542 | | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2013-06-14 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
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4L7R
 | | Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0400 | | Descriptor: | N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2013-06-14 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
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4L7L
 | | Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0368 | | Descriptor: | DIMETHYL SULFOXIDE, N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2013-06-14 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
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4L7U
 | | Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0398 | | Descriptor: | Poly [ADP-ribose] polymerase 3, methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2013-06-14 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
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4L6Z
 | | Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1168 | | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2013-06-13 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
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4L7O
 | | Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1542 | | Descriptor: | DIMETHYL SULFOXIDE, N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2013-06-14 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
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4L70
 | | Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0352 | | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2013-06-13 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
J.Med.Chem., 56, 2013
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4ARB
 | | Mus musculus Acetylcholinesterase in complex with (S)-C5685 at 2.25 A resolution. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ACETYLCHOLINESTERASE, ... | | Authors: | Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-04-23 | | Release date: | 2012-11-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
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4ARA
 | | Mus musculus Acetylcholinesterase in complex with (R)-C5685 at 2.5 A resolution. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ... | | Authors: | Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A. | | Deposit date: | 2012-04-23 | | Release date: | 2012-11-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
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