7AUV
| The structure of ERK2 in complex with dual inhibitor ASTX029 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | Authors: | O'Reilly, M. | Deposit date: | 2020-11-03 | Release date: | 2021-10-06 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | ASTX029, a Novel Dual-mechanism ERK Inhibitor, Modulates Both the Phosphorylation and Catalytic Activity of ERK. Mol.Cancer Ther., 20, 2021
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5C7D
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 | Descriptor: | (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C84
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 | Descriptor: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-25 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C0L
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 | Descriptor: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-12 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C3K
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4 | Descriptor: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-17 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C7B
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 | Descriptor: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2015-09-09 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C0K
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 | Descriptor: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, ... | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-12 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C7C
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 | Descriptor: | (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C3H
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1 | Descriptor: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-17 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C7A
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7 | Descriptor: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2015-09-09 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C83
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21 | Descriptor: | (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-25 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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7P5E
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Davies, T.G, Cleasby, A. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.874 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P58
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.886 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5N
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5P
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5I
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Davies, T.G, Cleasby, A. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5F
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5K
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2021-11-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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8A0B
| Inhibitor binding to HDAC2 | Descriptor: | 1,2-ETHANEDIOL, 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | Authors: | Cleasby, A, Tisi, D. | Deposit date: | 2022-05-27 | Release date: | 2022-09-21 | Last modified: | 2022-11-02 | Method: | X-RAY DIFFRACTION (1.746 Å) | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor. Acs Med.Chem.Lett., 13, 2022
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7ZZS
| HDAC2 complexed with an inhibitory ligand | Descriptor: | (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one, 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, ... | Authors: | Cleasby, A, Tisi, D. | Deposit date: | 2022-05-26 | Release date: | 2022-09-21 | Last modified: | 2022-11-02 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor. Acs Med.Chem.Lett., 13, 2022
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7ZZP
| Structure of HDAC2 complexed with an inhibitory ligand | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | Authors: | Cleasby, A, Tisi, D. | Deposit date: | 2022-05-25 | Release date: | 2022-09-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor. Acs Med.Chem.Lett., 13, 2022
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7ZZR
| HDAC2 in complex with inhibitory ligand | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | Authors: | Cleasby, A, Tisi, D. | Deposit date: | 2022-05-26 | Release date: | 2022-09-21 | Last modified: | 2022-11-02 | Method: | X-RAY DIFFRACTION (2.168 Å) | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor. Acs Med.Chem.Lett., 13, 2022
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7ZZO
| HDAC2 in complex with an inhibitor | Descriptor: | 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Cleasby, A, Tisi, D. | Deposit date: | 2022-05-25 | Release date: | 2022-09-21 | Last modified: | 2022-11-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor. Acs Med.Chem.Lett., 13, 2022
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7ZZT
| Ligand binding to HDAC2 | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | Authors: | Cleasby, A, Tisi, D. | Deposit date: | 2022-05-26 | Release date: | 2022-09-21 | Last modified: | 2022-11-02 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor. Acs Med.Chem.Lett., 13, 2022
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7ZZW
| Ligand binding to HDAC2 | Descriptor: | 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, ... | Authors: | Cleasby, A, Tisi, D. | Deposit date: | 2022-05-26 | Release date: | 2022-09-21 | Last modified: | 2022-11-02 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor. Acs Med.Chem.Lett., 13, 2022
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