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PDB: 206 件
1KLF
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BU of 1klf by Molmil
FIMH ADHESIN-FIMC CHAPERONE COMPLEX WITH D-MANNOSE
分子名称: CHAPERONE PROTEIN FIMC, FIMH PROTEIN, alpha-D-mannopyranose
著者Hung, C.S, Bouckaert, J.
登録日2001-12-11
公開日2002-06-05
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Structural basis of tropism of Escherichia coli to the bladder during urinary tract infection.
Mol.Microbiol., 44, 2002
1KIU
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BU of 1kiu by Molmil
FimH adhesin Q133N mutant-FimC chaperone complex with methyl-alpha-D-mannose
分子名称: CHAPERONE PROTEIN FimC, FimH PROTEIN, methyl alpha-D-mannopyranoside
著者Hung, C.S, Bouckaert, J.
登録日2001-12-03
公開日2002-06-05
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural basis of tropism of Escherichia coli to the bladder during urinary tract infection.
Mol.Microbiol., 44, 2002
4UYG
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BU of 4uyg by Molmil
C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A)
分子名称: 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, SULFATE ION
著者Chung, C, Bamborough, P, Gosmini, R.
登録日2014-08-31
公開日2014-10-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
4UYH
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BU of 4uyh by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone
分子名称: 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone, BROMODOMAIN-CONTAINING PROTEIN 2, DIMETHYL SULFOXIDE, ...
著者Chung, C, Bamborough, P, Gosmini, R.
登録日2014-08-31
公開日2014-10-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
4UYE
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BU of 4uye by Molmil
BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-2-oxo-6-(piperidin-1- yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2-methoxybenzamide
分子名称: 1,2-ETHANEDIOL, N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide, PEREGRIN
著者Chung, C, Bamborough, P, Demont, E.
登録日2014-08-30
公開日2014-09-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
7NPL
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BU of 7npl by Molmil
ALPHA-1 ANTITRYPSIN (C232S) COMPLEXED WITH cmpd 11
分子名称: Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl)-2-oxoindoline-4-carboxamide
著者Chung, C.
登録日2021-02-27
公開日2021-04-07
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding.
Bioorg.Med.Chem.Lett., 41, 2021
4UYD
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BU of 4uyd by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide
分子名称: 1,2-ETHANEDIOL, 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, BROMODOMAIN-CONTAINING PROTEIN 4, ...
著者Chung, C, Bamborough, P, Demont, E.
登録日2014-08-30
公開日2014-09-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
5G4S
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BU of 5g4s 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-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
4UIV
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BU of 4uiv by Molmil
BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide
分子名称: 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 9, N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2-carboximidamide
著者Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
登録日2015-04-03
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIU
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BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1- thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2-carboxamide
分子名称: BROMODOMAIN-CONTAINING PROTEIN 9, N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide
著者Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
登録日2015-04-03
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIY
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BU of 4uiy by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(1,1-dioxo-1-thian-4-yl)- 5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c- pyridine-2-carboximidamide
分子名称: 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
著者Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
登録日2015-04-03
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIW
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BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-ethyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide
分子名称: 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 9, N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
著者Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
登録日2015-04-03
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIX
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BU of 4uix by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2- carboxamide
分子名称: 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, CALCIUM ION, ...
著者Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
登録日2015-04-03
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIT
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BU of 4uit by Molmil
BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-dimethoxyphenyl)-2-(4- methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one
分子名称: 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one, BROMODOMAIN-CONTAINING PROTEIN 9
著者Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
登録日2015-04-03
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIZ
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BU of 4uiz by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-2-(4-methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one
分子名称: 1,2-ETHANEDIOL, 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one, BROMODOMAIN-CONTAINING PROTEIN 4
著者Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
登録日2015-04-03
公開日2015-04-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
8PXN
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N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one)
分子名称: (1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4
著者Chung, C.
登録日2023-07-23
公開日2023-11-08
実験手法X-RAY DIFFRACTION (1.952 Å)
主引用文献Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
Acs Med.Chem.Lett., 14, 2023
9FBY
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BU of 9fby by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with (5-(4-chloro-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 5-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4
著者Chung, C.
登録日2024-05-14
公開日2024-06-26
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (1.853 Å)
主引用文献Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I-BET787.
J.Med.Chem., 67, 2024
9FBX
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BU of 9fbx by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one, ...
著者Chung, C.
登録日2024-05-14
公開日2024-06-26
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (1.602 Å)
主引用文献Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I-BET787.
J.Med.Chem., 67, 2024
7AEL
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alpha 1-antitrypsin (C232S) complexed with GSK716
分子名称: Alpha-1-antitrypsin, SULFATE ION, ~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide
著者Chung, C.
登録日2020-09-17
公開日2021-03-10
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Development of a small molecule that corrects misfolding and increases secretion of Z alpha 1 -antitrypsin.
Embo Mol Med, 13, 2021
8PXM
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BU of 8pxm by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one)
分子名称: (1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4
著者Chung, C.W.
登録日2023-07-23
公開日2023-10-04
実験手法X-RAY DIFFRACTION (2.378 Å)
主引用文献Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
Acs Med.Chem.Lett., 14, 2023
8B5G
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C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-3-methyl-1,3-dihydro-2H-benzo[d]azepin-2-one
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one, ...
著者Chung, C.
登録日2022-09-22
公開日2022-11-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.619 Å)
主引用文献Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
8B5H
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BU of 8b5h by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-7-((R)-1,2-dihydroxyethyl)-1,3-dimethyl-5-(1-methyl-1H-pyrazol-4-yl)-1,3-dihydro-2H-benzo[d]azepin-2-one
分子名称: (1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ...
著者Chung, C.
登録日2022-09-22
公開日2022-11-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.603 Å)
主引用文献Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
8B5I
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C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one
分子名称: (1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ...
著者Chung, C.
登録日2022-09-22
公開日2022-11-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.604 Å)
主引用文献Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
8B5J
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C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one
分子名称: (5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ...
著者Chung, C.
登録日2022-09-22
公開日2022-11-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.603 Å)
主引用文献Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
4UYF
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N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A)
分子名称: 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, ...
著者Chung, C, Bamborough, P, Gosmini, R.
登録日2014-08-31
公開日2014-10-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014

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