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2J4I
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BU of 2j4i by Molmil
CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
分子名称: 1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(METHYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)-, ...
著者Young, R.J, Campbell, M, Borthwick, A.D, Brown, D, Chan, C, Convery, M.A, Crowe, M.C, Dayal, S, Diallo, H, Kelly, H.A, Paul King, N, Kleanthous, S, Kurtis, C.L, Mason, A.M, Mordaunt, J.E, Patel, C, Pateman, A.J, Senger, S, Shah, G.P, Smith, P.W, Watson, N.S, Weston, H.E, Zhou, P.
登録日2006-08-31
公開日2006-09-27
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure- and Property-Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Acyclic Alanyl Amides as P4 Motifs.
Bioorg.Med.Chem.Lett., 16, 2006
2VH0
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Structure and property based design of factor Xa inhibitors:biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs
分子名称: 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, ...
著者Young, R.J, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chan, C, Charbaut, M, Convery, M.A, Diallo, H, Hortense, E, Irving, W.R, Kelly, H.A, King, N.P, Kleanthous, S, Mason, A.M, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E, Zhou, P.
登録日2007-11-16
公開日2008-11-25
最終更新日2019-05-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure and property based design of factor Xa inhibitors: biaryl pyrrolidin-2-ones incorporating basic heterocyclic motifs.
Bioorg. Med. Chem. Lett., 18, 2008
5A82
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BU of 5a82 by Molmil
Crystal structure of human ATAD2 bromodomain in complex with 4-(3R,4R) -4-(3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)aminopiperidin-3- yloxymethyl)-1-thiane-1,1-dione
分子名称: 1,2-ETHANEDIOL, 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ...
著者Chung, C, Bamborough, P, Demont, E.
登録日2015-07-11
公開日2015-08-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
4ASK
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BU of 4ask by Molmil
CRYSTAL STRUCTURE OF JMJD3 WITH GSK-J1
分子名称: 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 6B, ...
著者Chung, C, Mosley, J, Liddle, J.
登録日2012-05-01
公開日2012-07-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response
Nature, 488, 2012
5LJ1
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BU of 5lj1 by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4
著者Chung, C, Bamborough, P, Demont, E.
登録日2016-07-17
公開日2016-08-31
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
5A5Q
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Crystal structure of human ATAD2 bromodomain in complex with 3-methyl- 8-piperidin-4-ylamino-1,2-dihydro-1,7-naphthyridin-2-one hydrochloride
分子名称: 1,2-ETHANEDIOL, 3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ...
著者Chung, C, Bamborough, P, Demont, E.
登録日2015-06-20
公開日2015-07-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
5LJ2
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BU of 5lj2 by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4
著者Chung, C, Bamborough, P, Demont, E.
登録日2016-07-17
公開日2016-08-31
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
5LJ0
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BU of 5lj0 by Molmil
Crystal structure of human ATAD2 bromodomain in complex with 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, ATPase family AAA domain-containing protein 2, ...
著者Chung, C.
登録日2016-07-17
公開日2016-08-31
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
2XUE
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BU of 2xue by Molmil
CRYSTAL STRUCTURE OF JMJD3
分子名称: 2-OXOGLUTARIC ACID, FE (III) ION, LYSINE-SPECIFIC DEMETHYLASE 6B, ...
著者Chung, C, Rowland, P, Mosley, J, Thomas, P.J.
登録日2010-10-19
公開日2011-12-28
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response
Nature, 488, 2012
4EZH
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BU of 4ezh by Molmil
the crystal structure of KDM6B bound with H3K27me3 peptide
分子名称: Lysine-specific demethylase 6B, N-OXALYLGLYCINE, NICKEL (II) ION, ...
著者Cheng, Z.J, Patel, D.J.
登録日2012-05-02
公開日2012-08-08
最終更新日2017-08-09
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response.
Nature, 488, 2012
4EZ4
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BU of 4ez4 by Molmil
free KDM6B structure
分子名称: Lysine-specific demethylase 6B, N-OXALYLGLYCINE, NICKEL (II) ION, ...
著者Cheng, Z.J, Patel, D.J.
登録日2012-05-02
公開日2012-08-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response.
Nature, 488, 2012
4EYU
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BU of 4eyu by Molmil
The free structure of the mouse C-terminal domain of KDM6B
分子名称: Lysine-specific demethylase 6B, N-OXALYLGLYCINE, NICKEL (II) ION, ...
著者Cheng, Z.J, Patel, D.J.
登録日2012-05-01
公開日2012-08-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response.
Nature, 488, 2012
5A83
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BU of 5a83 by Molmil
Crystal structure of human ATAD2 bromodomain in complex with 4-((3R, 4R)-4-3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydroquinolin-8- yl-aminopiperidin-3-yloxymethyl)-1-thiane-1,1-dione
分子名称: 1,2-ETHANEDIOL, 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ...
著者Chung, C, Bamborough, P, Demont, E.
登録日2015-07-11
公開日2015-08-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
5A85
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BU of 5a85 by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(3R,4R)-3-(cyclohexylmethoxy)piperidin-4-ylamino-3-methyl-1,2-dihydro-1,7- naphthyridin-2-one
分子名称: (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one, 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4
著者Chung, C, Bamborough, P, Demont, E.
登録日2015-07-11
公開日2015-08-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
4A9M
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N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopentyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide
分子名称: BROMODOMAIN CONTAINING 2, N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide, SULFATE ION
著者Chung, C, Bamborough, P.
登録日2011-11-26
公開日2012-02-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
5A81
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Crystal structure of human ATAD2 bromodomain in complex with 8-(3R,4R) -3-(cyclohexylmethoxy)piperidin-4-yl-amino-3-methyl-1,2-dihydro-1,7- naphthyridin-2-one
分子名称: (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one, 1,2-ETHANEDIOL, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ...
著者Chung, C, Bamborough, P, Demont, E.
登録日2015-07-11
公開日2015-08-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
4A9N
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N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide
分子名称: 1,2-ETHANEDIOL, BROMODOMAIN CONTAINING 2, DIMETHYL SULFOXIDE, ...
著者Chung, C, Bamborough, P.
登録日2011-11-26
公開日2012-02-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
4A9O
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N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ethyl-3-methyl-4-phenyl-1, 2-oxazole
分子名称: 1,2-ETHANEDIOL, 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE, BROMODOMAIN CONTAINING 2, ...
著者Chung, C.W, Bamborough, P.
登録日2011-11-26
公開日2012-02-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
4ALH
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BU of 4alh by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3,5 dimethyl-4-phenyl-1,2- oxazole
分子名称: 1,2-ETHANEDIOL, 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE, BROMODOMAIN CONTAINING 2, ...
著者Chung, C.W, Bamborough, P.
登録日2012-03-03
公開日2012-04-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
5G4R
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BU of 5g4r by Molmil
BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2- methoxybenzamide
分子名称: N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-2-methoxy-benzamide, PEREGRIN
著者Chung, C.
登録日2016-05-16
公開日2016-07-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 7, 2016
5FP9
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Crystal structure of human KDM4D in complex with 3-aminopyridine-4- carboxylic acid
分子名称: 3-AMINOPYRIDINE-4-CARBOXYLIC ACID, COBALT (II) ION, GLYCEROL, ...
著者Chung, C.
登録日2015-11-27
公開日2016-01-27
最終更新日2016-03-09
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FPA
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BU of 5fpa by Molmil
Crystal structure of human KDM4D in complex with 3H,4H-pyrido-3,4-d- pyrimidin-4-one
分子名称: 3H-pyrido[3,4-d]pyrimidin-4-one, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 4D, ...
著者Chung, C.
登録日2015-11-27
公開日2016-01-27
最終更新日2016-03-09
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FP3
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Cell penetrant inhibitors of the JMJD2 (KDM4) and JARID1 (KDM5) families of histone lysine demethylases
分子名称: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid, BICINE, COBALT (II) ION, ...
著者Chung, C.
登録日2015-11-27
公開日2016-01-27
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5FP4
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Crystal structure of human KDM4D in complex with 3-(4- phenylbutanamido)pyridine-4-carboxylic acid
分子名称: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid, FE (II) ION, GLYCEROL, ...
著者Chung, C.
登録日2015-11-27
公開日2016-01-27
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Cell Penetrant Inhibitors of the Kdm4 and Kdm5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-Pyridine Carboxylate Derivatives.
J.Med.Chem., 59, 2016
5G4S
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BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-N- ethyl-2-methoxybenzamide
分子名称: 1,2-ETHANEDIOL, N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide, PEREGRIN
著者Chung, C.
登録日2016-05-16
公開日2016-07-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 7, 2016

 

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