6RB1
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![BU of 6rb1 by Molmil](/molmil-images/mine/6rb1) | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 1 | Descriptor: | (~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | Authors: | Battistutta, R, Lolli, G. | Deposit date: | 2019-04-08 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A novel class of selective CK2 inhibitors targeting its open hinge conformation. Eur.J.Med.Chem., 195, 2020
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3PE1
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![BU of 3pe1 by Molmil](/molmil-images/mine/3pe1) | Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-4945 | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | Authors: | Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M. | Deposit date: | 2010-10-25 | Release date: | 2011-09-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer. Biochemistry, 50, 2011
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3PE2
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![BU of 3pe2 by Molmil](/molmil-images/mine/3pe2) | Crystal structure of human protein kinase CK2 in complex with the inhibitor CX-5011 | Descriptor: | 5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | Authors: | Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M. | Deposit date: | 2010-10-25 | Release date: | 2011-09-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer. Biochemistry, 50, 2011
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3R0T
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![BU of 3r0t by Molmil](/molmil-images/mine/3r0t) | Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-5279 | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, ... | Authors: | Battistutta, R, Papinutto, E, Lolli, G, Pierre, F, Haddach, M, Ryckman, D.M. | Deposit date: | 2011-03-09 | Release date: | 2011-12-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer. Biochemistry, 50, 2011
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8P5G
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![BU of 8p5g by Molmil](/molmil-images/mine/8p5g) | Kinase domain of wild type human ULK1 in complex with compound CCT241533 | Descriptor: | 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, SODIUM ION, ... | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | Deposit date: | 2023-05-24 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.019 Å) | Cite: | Crystal structures of ULK1 in complex with KCGS compounds To Be Published
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8P5J
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![BU of 8p5j by Molmil](/molmil-images/mine/8p5j) | Kinase domain of mutant human ULK1 in complex with compound WZ4003 | Descriptor: | MAGNESIUM ION, SODIUM ION, Serine/threonine-protein kinase ULK1, ... | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | Deposit date: | 2023-05-24 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.164 Å) | Cite: | Crystal structures of ULK1 in complex with KCGS compounds To Be Published
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8P5L
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![BU of 8p5l by Molmil](/molmil-images/mine/8p5l) | Kinase domain of mutant human ULK1 in complex with compound MRT67307 | Descriptor: | MAGNESIUM ION, N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide, Serine/threonine-protein kinase ULK1 | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | Deposit date: | 2023-05-24 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.836 Å) | Cite: | Crystal structures of ULK1 in complex with KCGS compounds To Be Published
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8P5H
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![BU of 8p5h by Molmil](/molmil-images/mine/8p5h) | Kinase domain of mutant human ULK1 in complex with compound CCT241533 | Descriptor: | 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, SODIUM ION, ... | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | Deposit date: | 2023-05-24 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.941 Å) | Cite: | Crystal structures of ULK1 in complex with KCGS compounds To Be Published
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8P5I
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![BU of 8p5i by Molmil](/molmil-images/mine/8p5i) | Kinase domain of mutant human ULK1 in complex with compound XMD-17-51 | Descriptor: | 5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one, GLYCEROL, MAGNESIUM ION, ... | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | Deposit date: | 2023-05-24 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.829 Å) | Cite: | Crystal structures of ULK1 in complex with KCGS compounds To Be Published
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8P5K
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![BU of 8p5k by Molmil](/molmil-images/mine/8p5k) | Kinase domain of mutant human ULK1 in complex with compound MRT68921 | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | Deposit date: | 2023-05-24 | Release date: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.209 Å) | Cite: | Crystal structures of ULK1 in complex with KCGS compounds To Be Published
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7QKN
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![BU of 7qkn by Molmil](/molmil-images/mine/7qkn) | Crystal structure of YTHDF1 YTH domain in complex with the ebsulfur derivative compound 7 | Descriptor: | 1,2-ETHANEDIOL, THIOCYANATE ION, YTH domain-containing family protein 1, ... | Authors: | Dalle Vedove, A, Cazzanelli, G, Quattrone, A, Provenzani, A, Lolli, G. | Deposit date: | 2021-12-18 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Small-Molecule Ebselen Binds to YTHDF Proteins Interfering with the Recognition of N 6 -Methyladenosine-Modified RNAs. Acs Pharmacol Transl Sci, 5, 2022
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7QL7
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![BU of 7ql7 by Molmil](/molmil-images/mine/7ql7) | Crystal structure of YTHDF1 YTH domain in complex with the ebsulfur derivative compound 9 | Descriptor: | 1,2-ETHANEDIOL, THIOCYANATE ION, YTH domain-containing family protein 1, ... | Authors: | Dalle Vedove, A, Cazzanelli, G, Quattrone, A, Provenzani, A, Lolli, G. | Deposit date: | 2021-12-19 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Small-Molecule Ebselen Binds to YTHDF Proteins Interfering with the Recognition of N 6 -Methyladenosine-Modified RNAs. Acs Pharmacol Transl Sci, 5, 2022
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7QYV
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![BU of 7qyv by Molmil](/molmil-images/mine/7qyv) | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 109 | Descriptor: | (2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-(4-oxidanylbutyl)piperazine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-29 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QYW
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![BU of 7qyw by Molmil](/molmil-images/mine/7qyw) | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 111 | Descriptor: | (2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-29 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QYT
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![BU of 7qyt by Molmil](/molmil-images/mine/7qyt) | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 80 | Descriptor: | 3-methyl-1-(2-piperazin-1-yl-1,3-thiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-29 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QYU
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![BU of 7qyu by Molmil](/molmil-images/mine/7qyu) | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 88 | Descriptor: | 2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]ethanamide, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-29 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QZB
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![BU of 7qzb by Molmil](/molmil-images/mine/7qzb) | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 98 | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-31 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.151 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QVU
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![BU of 7qvu by Molmil](/molmil-images/mine/7qvu) | BAZ2A bromodomain in complex with acetylpyrrole derivative fragment 25 | Descriptor: | 2-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine, Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-23 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QWF
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![BU of 7qwf by Molmil](/molmil-images/mine/7qwf) | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 45 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-ethyl-2-methyl-5-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A, ... | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-25 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QWY
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![BU of 7qwy by Molmil](/molmil-images/mine/7qwy) | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 61 | Descriptor: | 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-26 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.443 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QX9
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![BU of 7qx9 by Molmil](/molmil-images/mine/7qx9) | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 65 | Descriptor: | 3-[[4-(4-ethanoyl-3,5-dimethyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]imidazolidine-2,4-dione, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-26 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QVV
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![BU of 7qvv by Molmil](/molmil-images/mine/7qvv) | BAZ2A bromodomain in complex with pyridone derivative fragment 36 | Descriptor: | 5-(4-azanylpiperidin-1-yl)carbonyl-1~{H}-pyridin-2-one, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-23 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QWU
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![BU of 7qwu by Molmil](/molmil-images/mine/7qwu) | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 44 | Descriptor: | 1,2-ETHANEDIOL, 1-[5-[2-(3-azanylpropyl)-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-25 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QX2
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![BU of 7qx2 by Molmil](/molmil-images/mine/7qx2) | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 63 | Descriptor: | 1-[5-[2-[(4-azanylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-26 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.428 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QZ0
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![BU of 7qz0 by Molmil](/molmil-images/mine/7qz0) | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 83 | Descriptor: | 2-[4-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine, Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-30 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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