4CBT
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![BU of 4cbt by Molmil](/molmil-images/mine/4cbt) | Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease | Descriptor: | (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, ZINC ION | Authors: | Burli, R.W, Luckhurst, C.A, Aziz, O, Matthews, K.L, Yates, D, Lyons, K.A, Beconi, M, McAllister, G, Breccia, P, Stott, A.J, Penrose, S.D, Wall, M, Lamers, M, Leonard, P, Mueller, I, Richardson, C.M, Jarvis, R, Stones, L, Hughes, S, Wishart, G, Haughan, A.F, O'Connell, C, Mead, T, McNeil, H, Vann, J, Mangette, J, Maillard, M, Beaumont, V, Munoz-Sanjuan, I, Dominguez, C. | Deposit date: | 2013-10-16 | Release date: | 2013-12-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.03 Å) | Cite: | Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease. J. Med. Chem., 56, 2013
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4CBY
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![BU of 4cby by Molmil](/molmil-images/mine/4cby) | Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease | Descriptor: | (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, SODIUM ION, ... | Authors: | Burli, R.W, Luckhurst, C.A, Aziz, O, Matthews, K.L, Yates, D, Lyons, K.A, Beconi, M, McAllister, G, Breccia, P, Stott, A.J, Penrose, S.D, Wall, M, Lamers, M, Leonard, P, Mueller, I, Richardson, C.M, Jarvis, R, Stones, L, Hughes, S, Wishart, G, Haughan, A.F, O'Connell, C, Mead, T, McNeil, H, Vann, J, Mangette, J, Maillard, M, Beaumont, V, Munoz-Sanjuan, I, Dominguez, C. | Deposit date: | 2013-10-17 | Release date: | 2013-12-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease. J. Med. Chem., 56, 2013
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5A2S
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![BU of 5a2s by Molmil](/molmil-images/mine/5a2s) | Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors | Descriptor: | (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, SODIUM ION, ... | Authors: | Luckhurst, C.A, Breccia, P, Stott, A.J, Aziz, O, Birch, H, Burli, R.W, Hughes, S, Jarvis, R.E, Lamers, M, Leonard, P, Matthews, K.L, McAllister, G, Pollack, S, Saville-Stones, E, Wishart, G, Yates, D, Dominguez, C. | Deposit date: | 2015-05-22 | Release date: | 2016-02-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Potent, Selective, and Cns-Penetrant Tetrasubstituted Cyclopropane Class Iia Histone Deacetylase (Hdac) Inhibitors. Acs Med.Chem.Lett., 7, 2016
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8P8C
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![BU of 8p8c by Molmil](/molmil-images/mine/8p8c) | HUMAN CD38 ECTODOMAIN BOUND TO COMPOUND 9-ADPR ADDUCT | Descriptor: | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Rangel, V, Zebisch, M, Doyle, K.J, Burli, R.W. | Deposit date: | 2023-05-31 | Release date: | 2023-07-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.653 Å) | Cite: | A Covalent Binding Mode of a Pyrazole-Based CD38 Inhibitor Helv.Chim.Acta, 106, 2023
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6EJ2
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![BU of 6ej2 by Molmil](/molmil-images/mine/6ej2) | BACE1 compound 28 | Descriptor: | Beta-secretase 1, compound 28 | Authors: | Johansson, P. | Deposit date: | 2017-09-20 | Release date: | 2018-04-18 | Last modified: | 2018-05-09 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity. J. Med. Chem., 61, 2018
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6EJ3
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![BU of 6ej3 by Molmil](/molmil-images/mine/6ej3) | BACE1 compound 23 | Descriptor: | (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine, Beta-secretase 1 | Authors: | Johansson, P. | Deposit date: | 2017-09-20 | Release date: | 2018-04-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity. J. Med. Chem., 61, 2018
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6FYZ
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![BU of 6fyz by Molmil](/molmil-images/mine/6fyz) | Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor | Descriptor: | (2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide, Histone deacetylase 4, SODIUM ION, ... | Authors: | Luckhurst, C.A, Maillard, M.C, Dominguez, C. | Deposit date: | 2018-03-13 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor. Bioorg. Med. Chem. Lett., 29, 2019
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2HIO
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![BU of 2hio by Molmil](/molmil-images/mine/2hio) | HISTONE OCTAMER (CHICKEN), CHROMOSOMAL PROTEIN | Descriptor: | PROTEIN (HISTONE H2A), PROTEIN (HISTONE H2B), PROTEIN (HISTONE H3), ... | Authors: | Arents, G, Moudrianakis, E.N. | Deposit date: | 1999-06-15 | Release date: | 2000-01-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | The nucleosomal core histone octamer at 3.1 A resolution: a tripartite protein assembly and a left-handed superhelix. Proc.Natl.Acad.Sci.USA, 88, 1991
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1HIO
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![BU of 1hio by Molmil](/molmil-images/mine/1hio) | HISTONE OCTAMER (CHICKEN), CHROMOSOMAL PROTEIN, ALPHA CARBONS ONLY | Descriptor: | HISTONE H2A, HISTONE H2B, HISTONE H3, ... | Authors: | Arents, G, Moudrianakis, E.N. | Deposit date: | 1991-09-19 | Release date: | 1998-11-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | The nucleosomal core histone octamer at 3.1 A resolution: a tripartite protein assembly and a left-handed superhelix. Proc.Natl.Acad.Sci.USA, 88, 1991
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