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5A2S
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BU of 5a2s by Molmil
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
4CBT
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BU of 4cbt by Molmil
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:2018-02-07
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
4CBY
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BU of 4cby by Molmil
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:2018-02-07
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
6YKG
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BU of 6ykg by Molmil
Structure-based exploration of selectivity for ATM inhibitors in Huntingtons disease
Descriptor: 4-morpholin-4-yl-6-[(2~{R})-2-(phenylmethyl)pyrrolidin-1-yl]-1~{H}-pyridin-2-one, Phosphatidylinositol 3-kinase catalytic subunit type 3
Authors:Van de Poel, A, Leonard, P.M, Lamers, M.B.A.C.
Deposit date:2020-04-06
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.12 Å)
Cite:Structure-Based Exploration of Selectivity for ATM Inhibitors in Huntington's Disease.
J.Med.Chem., 64, 2021
6I3U
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BU of 6i3u by Molmil
Optimization of potent and selective ATM inhibitors suitable for a proof-of-concept study in Huntington's disease models
Descriptor: 2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one, Phosphatidylinositol 3-kinase catalytic subunit type 3
Authors:Leonard, P.M.
Deposit date:2018-11-07
Release date:2019-03-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Optimization of Potent and Selective Ataxia Telangiectasia-Mutated Inhibitors Suitable for a Proof-of-Concept Study in Huntington's Disease Models.
J.Med.Chem., 62, 2019
4FIC
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BU of 4fic by Molmil
Kinase domain of cSrc in complex with a hinge region-binding fragment
Descriptor: 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine, Proto-oncogene tyrosine-protein kinase Src
Authors:Richters, A, Rauh, D.
Deposit date:2012-06-08
Release date:2013-04-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:De novo design of protein kinase inhibitors by in silico identification of hinge region-binding fragments.
Acs Chem.Biol., 8, 2013
6FYZ
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BU of 6fyz by Molmil
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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