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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
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
3OZ0
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BU of 3oz0 by Molmil
PPAR Delta in complex with azppard02
Descriptor: Peroxisome proliferator-activated receptor delta, [4-({(1S)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro-2H-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid
Authors:Ogg, D.
Deposit date:2010-09-24
Release date:2011-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of isoindoline and tetrahydroisoquinoline derivatives as potent, selective PPARδ agonists
Bioorg.Med.Chem.Lett., 21, 2011
7P6N
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BU of 7p6n by Molmil
ROCK2 IN COMPLEX WITH COMPOUND 12
Descriptor: Rho-associated protein kinase 2, ~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-piperidine-1-carboxamide
Authors:Maillard, M.C.
Deposit date:2021-07-16
Release date:2022-07-27
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (3 Å)
Cite:Identification of a Potent, Selective, and Brain-Penetrant Rho Kinase Inhibitor and its Activity in a Mouse Model of Huntington's Disease.
J.Med.Chem., 65, 2022

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