1W1V
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![BU of 1w1v by Molmil](/molmil-images/mine/1w1v) | Crystal structure of S. marcescens chitinase B in complex with the cyclic dipeptide inhibitor cyclo-(L-Arg-L-Pro) at 1.85 A resolution | Descriptor: | CHITINASE B, CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR, GLYCEROL, ... | Authors: | Houston, D.R, Synstad, B, Eijsink, V.G.H, Eggleston, I, Van Aalten, D.M.F. | Deposit date: | 2004-06-24 | Release date: | 2005-01-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Based Exploration of Cyclic Dipeptide Chitinase Inhibitors J.Med.Chem., 47, 2004
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5I40
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![BU of 5i40 by Molmil](/molmil-images/mine/5i40) | BRD9 in complex with Cpd1 (6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one) | Descriptor: | 1,2-ETHANEDIOL, 6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Bromodomain-containing protein 9, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-11 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.0402 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5ICS
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![BU of 5ics by Molmil](/molmil-images/mine/5ics) | |
5I2R
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![BU of 5i2r by Molmil](/molmil-images/mine/5i2r) | human PDE10A in complex with 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one | Descriptor: | 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Koerner, M, Rudolph, M.G. | Deposit date: | 2016-02-09 | Release date: | 2016-03-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5I7X
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![BU of 5i7x by Molmil](/molmil-images/mine/5i7x) | BRD9 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | Descriptor: | Bromodomain-containing protein 9, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.1752 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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4ZT1
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![BU of 4zt1 by Molmil](/molmil-images/mine/4zt1) | Crystal structure of human E-Cadherin (residues 3-213) in x-dimer conformation | Descriptor: | CALCIUM ION, Cadherin-1 | Authors: | Nardone, V, Lucarelli, A.P, Dalle Vedove, A, Parisini, E. | Deposit date: | 2015-05-14 | Release date: | 2016-06-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Crystal Structure of Human E-Cadherin-EC1EC2 in Complex with a Peptidomimetic Competitive Inhibitor of Cadherin Homophilic Interaction. J.Med.Chem., 59, 2016
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4ZTE
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![BU of 4zte by Molmil](/molmil-images/mine/4zte) | Crystal structure of human E-Cadherin (residues 3-213) in complex with a peptidomimetic inhibitor | Descriptor: | CALCIUM ION, Cadherin-1, N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine | Authors: | Nardone, V, Lucarelli, A.P, Dalle Vedove, A, Parisini, E. | Deposit date: | 2015-05-14 | Release date: | 2016-06-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Crystal Structure of Human E-Cadherin-EC1EC2 in Complex with a Peptidomimetic Competitive Inhibitor of Cadherin Homophilic Interaction. J.Med.Chem., 59, 2016
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5A5Q
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![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
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5ADK
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![BU of 5adk by Molmil](/molmil-images/mine/5adk) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-(Dimethylamino)methyl)phenoxy)methyl)quinolin-2- amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2015-08-20 | Release date: | 2015-10-28 | Last modified: | 2015-11-25 | Method: | X-RAY DIFFRACTION (1.805 Å) | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
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5ADL
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![BU of 5adl by Molmil](/molmil-images/mine/5adl) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-(Methylamino)methyl)phenoxy)methyl)quinolin-2- amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2015-08-20 | Release date: | 2015-10-28 | Last modified: | 2015-11-25 | Method: | X-RAY DIFFRACTION (2.205 Å) | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
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5ADJ
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![BU of 5adj by Molmil](/molmil-images/mine/5adj) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-(2-(Methylamino)ethyl)phenoxy)methyl)quinolin-2- amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2015-08-20 | Release date: | 2015-10-28 | Last modified: | 2015-11-25 | Method: | X-RAY DIFFRACTION (2.217 Å) | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
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7ZFX
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![BU of 7zfx by Molmil](/molmil-images/mine/7zfx) | VDR complex with Aromatic-D-Ring Analog | Descriptor: | (1R,3S,5Z)-5-[(E)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | Authors: | Rochel, N. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design, Synthesis, Biological Activity, and Structural Analysis of Novel Des-C-Ring and Aromatic-D-Ring Analogues of 1 alpha ,25-Dihydroxyvitamin D 3. J.Med.Chem., 65, 2022
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7ZFG
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![BU of 7zfg by Molmil](/molmil-images/mine/7zfg) | VDR complex with aromatic D-ring analog | Descriptor: | (1R,3S,5Z)-4-methylidene-5-[(E)-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | Authors: | Rochel, N. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Design, Synthesis, Biological Activity, and Structural Analysis of Novel Des-C-Ring and Aromatic-D-Ring Analogues of 1 alpha ,25-Dihydroxyvitamin D 3. J.Med.Chem., 65, 2022
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7ZIH
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![BU of 7zih by Molmil](/molmil-images/mine/7zih) | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor AG-01-128 | Descriptor: | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione, DI(HYDROXYETHYL)ETHER, FE (III) ION, ... | Authors: | Schuetz, A, Gogolin, A, Pfeifer, J, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.46890831 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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7ZIK
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![BU of 7zik by Molmil](/molmil-images/mine/7zik) | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor LP533401 | Descriptor: | (2~{R})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid, FE (III) ION, Tryptophan 5-hydroxylase 1 | Authors: | Schuetz, A, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.58925915 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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7ZII
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![BU of 7zii by Molmil](/molmil-images/mine/7zii) | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-193 | Descriptor: | 8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione, FE (III) ION, GLYCEROL, ... | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6280005 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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7ZIJ
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![BU of 7zij by Molmil](/molmil-images/mine/7zij) | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-080 | Descriptor: | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione, FE (III) ION, Tryptophan 5-hydroxylase 1 | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.94678366 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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7ZIG
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![BU of 7zig by Molmil](/molmil-images/mine/7zig) | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-060 | Descriptor: | (2~{R})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]-1~{H}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid, FE (III) ION, Tryptophan 5-hydroxylase 1 | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.808885 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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7ZIF
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![BU of 7zif by Molmil](/molmil-images/mine/7zif) | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-480 | Descriptor: | (2R)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanyl-3H-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid, FE (III) ION, GLYCEROL, ... | Authors: | Schuetz, A, Ziebart, N, Weise, M, Mallow, K, Pfeifer, J, Nazare, M, Specker, E, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.86859715 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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7ZYF
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![BU of 7zyf by Molmil](/molmil-images/mine/7zyf) | Insulin regulated aminopeptidase (IRAP) in complex with a nanomolar alpha hydroxy beta amino acid based inhibitor. | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Mpakali, A, Stratikos, E, Giastas, P, Papakyriakou, A. | Deposit date: | 2022-05-24 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Discovery of Selective Nanomolar Inhibitors for Insulin-Regulated Aminopeptidase Based on alpha-Hydroxy-beta-amino Acid Derivatives of Bestatin. J.Med.Chem., 65, 2022
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4UH7
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![BU of 4uh7 by Molmil](/molmil-images/mine/4uh7) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1, N2-dimethylethane-1,2-diamine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2015-03-23 | Release date: | 2015-07-15 | Last modified: | 2015-08-05 | Method: | X-RAY DIFFRACTION (2.235 Å) | Cite: | 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem., 58, 2015
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4UIW
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![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
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4UIV
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![BU of 4uiv by Molmil](/molmil-images/mine/4uiv) | 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 | Descriptor: | 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 | 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 (1.72 Å) | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J.Med.Chem., 59, 2016
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4UIT
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![BU of 4uit by Molmil](/molmil-images/mine/4uit) | 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 | Descriptor: | 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one, BROMODOMAIN-CONTAINING PROTEIN 9 | 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
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4UIU
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![BU of 4uiu by Molmil](/molmil-images/mine/4uiu) | 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 | Descriptor: | 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 | 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 (1.64 Å) | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J.Med.Chem., 59, 2016
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