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6CEA
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BU of 6cea by Molmil
Crystal structure of fragment 3-(quinolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(quinolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6CEE
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BU of 6cee by Molmil
Crystal structure of fragment 3-(1-Methyl-2-oxo-1,2-dihydroquinoxalin-3-yl)propionic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6CE6
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Structure of HDAC6 zinc-finger ubiquitin binding domain soaked with 3,3'-(benzo[1,2-d:5,4-d']bis(thiazole)-2,6-diyl)dipropionic acid
分子名称: 3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6CED
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Crystal structure of fragment 3-(3-Methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6CE8
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Crystal structure of fragment 2-(Benzo[d]thiazol-2-yl)acetic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: (1,3-benzothiazol-2-yl)acetic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6CEC
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BU of 6cec by Molmil
Crystal structure of fragment 3-(3-Methoxy-2-quinoxalinyl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(3-methoxyquinoxalin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6CEF
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Crystal structure of fragment 3-(1,3-Benzothiazol-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(1,3-benzothiazol-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2018-02-11
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
5WBN
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BU of 5wbn by Molmil
Crystal structure of fragment 3-(3-Benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid, ACETATE ION, CHLORIDE ION, ...
著者Harding, R.J, Walker, J.R, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H.
登録日2017-06-29
公開日2017-08-02
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Crystal structure of fragment 3-(3-Benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
To be published
5WPB
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BU of 5wpb by Molmil
Crystal structure of fragment 3-(3-(pyridin-2-ylmethoxy)quinoxalin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Tempel, W, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2017-08-04
公開日2017-08-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
5KH3
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BU of 5kh3 by Molmil
Crystal structure of fragment (3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Dong, A, Ravichandran, M, Ferreira de Freitas, R, Schapira, M, Bountra, C, Edwards, A.M, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2016-06-14
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
5KE3
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BU of 5ke3 by Molmil
Crystal structure of SETDB1 Tudor domain in complex with fragment MRT0181a
分子名称: (S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide, BETA-MERCAPTOETHANOL, Histone-lysine N-methyltransferase SETDB1, ...
著者Dong, A, Iqbal, A, Mader, P, Dobrovetsky, E, Ferreira de Freitas, R, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Schapira, M, Brown, P.J, Structural Genomics Consortium (SGC)
登録日2016-06-09
公開日2016-08-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of SETDB1 Tudor domain in complex with fragment MRT0181a
to be published
5KH7
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BU of 5kh7 by Molmil
Crystal structure of fragment (3-[6-Oxo-3-(3-pyridinyl)-1(6H)-pyridazinyl]propanoic acid) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
著者Harding, R.J, Walker, J, Ravichandran, M, Ferreira de Freitas, R, Schapira, M, Bountra, C, Edwards, A.M, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2016-06-14
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
6UE6
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BU of 6ue6 by Molmil
PWWP1 domain of NSD2 in complex with MR837
分子名称: 4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide, Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION
著者Liu, Y, Tempel, W, De Freitas, R.F, Schapira, M, Brown, P.J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC)
登録日2019-09-20
公開日2019-11-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of Small-Molecule Antagonists of the PWWP Domain of NSD2.
J.Med.Chem., 64, 2021
5EGS
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BU of 5egs by Molmil
Human PRMT6 with bound fragment-type inhibitor
分子名称: 2-[4-(phenylmethyl)piperidin-1-yl]ethanamine, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE
著者Steuber, H, Egner, U, Kania, J, Wu, H, Brown, P.J.
登録日2015-10-27
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.
J.Med.Chem., 59, 2016
6DXH
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BU of 6dxh by Molmil
Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 4-(4-tert-butylphenyl)-4-oxobutanoate
分子名称: 4-(4-tert-butylphenyl)-4-oxobutanoic acid, UNKNOWN ATOM OR ION, Ubiquitin carboxyl-terminal hydrolase 5, ...
著者Harding, R.J, Mann, M.K, Ravichandran, M, Ferreira de Freitas, R, Franzoni, I, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Schapira, M, Structural Genomics Consortium (SGC)
登録日2018-06-28
公開日2018-07-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain.
J.Med.Chem., 62, 2019
6DXT
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BU of 6dxt by Molmil
Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoate
分子名称: 1,2-ETHANEDIOL, 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid, UNKNOWN ATOM OR ION, ...
著者Mann, M.K, Harding, R.J, Ravichandran, M, Ferreira de Freitas, R, Franzoni, I, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Schapira, M, Structural Genomics Consortium (SGC)
登録日2018-06-29
公開日2018-08-08
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain.
J.Med.Chem., 62, 2019
6XCG
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BU of 6xcg by Molmil
Histone-lysine N-methyltransferase NSD2-PWWP1 with compound UNC6934
分子名称: Histone-lysine N-methyltransferase NSD2, N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide, UNKNOWN ATOM OR ION
著者Zhou, M.Q, Dong, A, Ingerman, L.A, Hanley, R.P, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
登録日2020-06-08
公開日2020-07-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Nat.Chem.Biol., 18, 2022
7MDN
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BU of 7mdn by Molmil
Histone-lysine N-methyltransferase NSD2-PWWP1 with compound MRT10241866a
分子名称: Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION, ~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide
著者Lei, M, Freitas, R.F, Dong, A, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
登録日2021-04-05
公開日2021-05-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Nat.Chem.Biol., 18, 2022
5B8D
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BU of 5b8d by Molmil
Crystal structure of a low occupancy fragment candidate (N-(4-Methyl-1,3-thiazol-2-yl)propanamide) bound adjacent to the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: FORMIC ACID, Histone deacetylase 6, SODIUM ION, ...
著者Harding, R.J, Tempel, W, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Ravichandran, M, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2016-06-14
公開日2016-07-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
8G45
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Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with SGC-UBD253 chemical probe
分子名称: 3-[8-chloro-3-(2-{[(2-methoxyphenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid, Histone deacetylase 6, ZINC ION
著者Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2023-02-08
公開日2023-05-03
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
8G43
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Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(methylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
分子名称: 3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid, Histone deacetylase 6, ZINC ION
著者Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2023-02-08
公開日2023-05-03
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
8G44
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BU of 8g44 by Molmil
Structure of HDAC6 zinc-finger ubiquitin binding domain in complex with 3-(3-(2-(benzylamino)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
分子名称: 3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid, Histone deacetylase 6, ZINC ION
著者Harding, R.J, Franzoni, I, Mann, M.K, Szewczyk, M, Mirabi, B, Owens, D.D.G, Ackloo, S, Scheremetjew, A, Juarez-Ornelas, K.A, Sanichar, R, Baker, R.J, Dank, C, Brown, P.J, Barsyte-Lovejoy, D, Santhakumar, V, Schapira, M, Lautens, M, Arrowsmith, C.H, Structural Genomics Consortium (SGC)
登録日2023-02-08
公開日2023-05-03
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
J.Med.Chem., 66, 2023
6CBY
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BU of 6cby by Molmil
Crystal structure of human SET and MYND Domain Containing protein 2 with MTF9975
分子名称: N-lysine methyltransferase SMYD2, ZINC ION, [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone
著者ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC)
登録日2018-02-05
公開日2018-03-14
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase.
J.Med.Chem., 62, 2019
5KH9
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Crystal structure of a low occupancy fragment candidate (5-[(4-Isopropylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, FORMIC ACID, Histone deacetylase 6, ...
著者Harding, R.J, Tempel, W, Ravichandran, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2016-06-14
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017

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件を2024-09-04に公開中

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