1KLF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1klf by Molmil](/molmil-images/mine/1klf) | FIMH ADHESIN-FIMC CHAPERONE COMPLEX WITH D-MANNOSE | Descriptor: | CHAPERONE PROTEIN FIMC, FIMH PROTEIN, alpha-D-mannopyranose | Authors: | Hung, C.S, Bouckaert, J. | Deposit date: | 2001-12-11 | Release date: | 2002-06-05 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Structural basis of tropism of Escherichia coli to the bladder during urinary tract infection. Mol.Microbiol., 44, 2002
|
|
1KIU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1kiu by Molmil](/molmil-images/mine/1kiu) | |
5A5Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5a5q by Molmil](/molmil-images/mine/5a5q) | Crystal structure of human ATAD2 bromodomain in complex with 3-methyl- 8-piperidin-4-ylamino-1,2-dihydro-1,7-naphthyridin-2-one hydrochloride | Descriptor: | 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, ... | Authors: | Chung, C, Bamborough, P, Demont, E. | Deposit date: | 2015-06-20 | Release date: | 2015-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors. J.Med.Chem., 58, 2015
|
|
5A82
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5a82 by Molmil](/molmil-images/mine/5a82) | 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 | Descriptor: | 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, ... | Authors: | Chung, C, Bamborough, P, Demont, E. | Deposit date: | 2015-07-11 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors. J.Med.Chem., 58, 2015
|
|
7NPL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7npl by Molmil](/molmil-images/mine/7npl) | ALPHA-1 ANTITRYPSIN (C232S) COMPLEXED WITH cmpd 11 | Descriptor: | Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl)-2-oxoindoline-4-carboxamide | Authors: | Chung, C. | Deposit date: | 2021-02-27 | Release date: | 2021-04-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding. Bioorg.Med.Chem.Lett., 41, 2021
|
|
7NPK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7npk by Molmil](/molmil-images/mine/7npk) | ALPHA-1 ANTITRYPSIN C232S COMPLEXED WITH CMPD3 | Descriptor: | Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide | Authors: | Chung, C. | Deposit date: | 2021-02-27 | Release date: | 2021-04-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding. Bioorg.Med.Chem.Lett., 41, 2021
|
|
7NQ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nq5 by Molmil](/molmil-images/mine/7nq5) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-(2-(benzyloxy)phenyl)-5-methyl-1H-1,2,4-triazole | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole, ... | Authors: | Chung, C. | Deposit date: | 2021-03-01 | Release date: | 2021-03-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J.Med.Chem., 64, 2021
|
|
7NQ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nq7 by Molmil](/molmil-images/mine/7nq7) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(1-phenylethoxy)benzamide | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide | Authors: | Chung, C. | Deposit date: | 2021-03-01 | Release date: | 2021-03-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J.Med.Chem., 64, 2021
|
|
7NQJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nqj by Molmil](/molmil-images/mine/7nqj) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-ethyl-2-(1-methyl-1H-1,2,3-triazol-4-yl)-6-(1-phenylethyl)isonicotinamide | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ... | Authors: | Chung, C. | Deposit date: | 2021-03-01 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.734 Å) | Cite: | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J.Med.Chem., 64, 2021
|
|
7NQ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nq1 by Molmil](/molmil-images/mine/7nq1) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-((S)-hydroxy(phenyl)methyl)-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-[(~{S})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide | Authors: | Chung, C. | Deposit date: | 2021-02-28 | Release date: | 2021-07-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
|
|
7NPZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7npz by Molmil](/molmil-images/mine/7npz) | |
7NPY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7npy by Molmil](/molmil-images/mine/7npy) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-benzyl-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylmethyl)pyridine-2,4-dicarboxamide | Authors: | Chung, C. | Deposit date: | 2021-02-28 | Release date: | 2021-07-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
|
|
7NQ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nq2 by Molmil](/molmil-images/mine/7nq2) | |
7NQ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nq0 by Molmil](/molmil-images/mine/7nq0) | |
7NQ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nq3 by Molmil](/molmil-images/mine/7nq3) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N4-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-6-((S)-methoxy(phenyl)methyl)-N2-methylpyridine-2,4-dicarboxamide | Descriptor: | 1,2-ETHANEDIOL, 6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide, Bromodomain-containing protein 2 | Authors: | Chung, C. | Deposit date: | 2021-02-28 | Release date: | 2021-07-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
|
|
4UYF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4uyf by Molmil](/molmil-images/mine/4uyf) | N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) | Descriptor: | 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, ... | Authors: | Chung, C, Bamborough, P, Gosmini, R. | Deposit date: | 2014-08-31 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor. J.Med.Chem., 57, 2014
|
|
4UYH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4uyh by Molmil](/molmil-images/mine/4uyh) | 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 | Descriptor: | 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, ... | Authors: | Chung, C, Bamborough, P, Gosmini, R. | Deposit date: | 2014-08-31 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor. J.Med.Chem., 57, 2014
|
|
4UYG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4uyg by Molmil](/molmil-images/mine/4uyg) | C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) | Descriptor: | 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 | Authors: | Chung, C, Bamborough, P, Gosmini, R. | Deposit date: | 2014-08-31 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor. J.Med.Chem., 57, 2014
|
|
7NQ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nq8 by Molmil](/molmil-images/mine/7nq8) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide | Authors: | Chung, C.W. | Deposit date: | 2021-03-01 | Release date: | 2021-03-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J.Med.Chem., 64, 2021
|
|
7NQI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nqi by Molmil](/molmil-images/mine/7nqi) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide | Descriptor: | 1,2-ETHANEDIOL, 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide, Bromodomain-containing protein 2 | Authors: | Chung, C.W. | Deposit date: | 2021-03-01 | Release date: | 2021-03-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J.Med.Chem., 64, 2021
|
|
7NQ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nq9 by Molmil](/molmil-images/mine/7nq9) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide | Descriptor: | 1,2-ETHANEDIOL, 6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide, Bromodomain-containing protein 2 | Authors: | Chung, C.W. | Deposit date: | 2021-03-01 | Release date: | 2021-03-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J.Med.Chem., 64, 2021
|
|
4UIX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4uix by Molmil](/molmil-images/mine/4uix) | 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 | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, CALCIUM ION, ... | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | Deposit date: | 2015-04-03 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J.Med.Chem., 59, 2016
|
|
4UIW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4uiw by Molmil](/molmil-images/mine/4uiw) | 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 | Descriptor: | 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 | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | Deposit date: | 2015-04-03 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J.Med.Chem., 59, 2016
|
|
4UIZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4uiz by Molmil](/molmil-images/mine/4uiz) | 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 | Descriptor: | 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 | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | Deposit date: | 2015-04-03 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J.Med.Chem., 59, 2016
|
|
4UIY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4uiy by Molmil](/molmil-images/mine/4uiy) | 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 | Descriptor: | 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 | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | Deposit date: | 2015-04-03 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J.Med.Chem., 59, 2016
|
|