3MXF
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JQ1 | | 分子名称: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | 著者 | Filippakopoulos, P, Picaud, S, Qi, J, Keates, T, Felletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2010-05-07 | | 公開日 | 2010-10-06 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Selective inhibition of BET bromodomains.
Nature, 468, 2010
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8A0B
 | | Inhibitor binding to HDAC2 | | 分子名称: | 1,2-ETHANEDIOL, 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | 著者 | Cleasby, A, Tisi, D. | | 登録日 | 2022-05-27 | | 公開日 | 2022-09-21 | | 最終更新日 | 2022-11-02 | | 実験手法 | X-RAY DIFFRACTION (1.746 Å) | | 主引用文献 | 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 | | 分子名称: | (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one, 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, ... | | 著者 | Cleasby, A, Tisi, D. | | 登録日 | 2022-05-26 | | 公開日 | 2022-09-21 | | 最終更新日 | 2022-11-02 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | 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 | | 分子名称: | (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | 著者 | Cleasby, A, Tisi, D. | | 登録日 | 2022-05-25 | | 公開日 | 2022-09-21 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | 著者 | Cleasby, A, Tisi, D. | | 登録日 | 2022-05-26 | | 公開日 | 2022-09-21 | | 最終更新日 | 2022-11-02 | | 実験手法 | X-RAY DIFFRACTION (2.168 Å) | | 主引用文献 | 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 | | 分子名称: | 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Cleasby, A, Tisi, D. | | 登録日 | 2022-05-25 | | 公開日 | 2022-09-21 | | 最終更新日 | 2022-11-02 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | 著者 | Cleasby, A, Tisi, D. | | 登録日 | 2022-05-26 | | 公開日 | 2022-09-21 | | 最終更新日 | 2022-11-02 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZU
 | | Inhibitory Ligand binding to HDAC2 | | 分子名称: | 1,2-ETHANEDIOL, 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | 著者 | Cleasby, A, Tisi, D. | | 登録日 | 2022-05-26 | | 公開日 | 2022-09-21 | | 最終更新日 | 2022-11-02 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, ... | | 著者 | Cleasby, A, Tisi, D. | | 登録日 | 2022-05-26 | | 公開日 | 2022-09-21 | | 最終更新日 | 2022-11-02 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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3ONI
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor JQ1 | | 分子名称: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain containing 2, ... | | 著者 | Filippakopoulos, P, Picaud, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Structural Genomics Consortium (SGC) | | 登録日 | 2010-08-29 | | 公開日 | 2010-10-06 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Selective inhibition of BET bromodomains.
Nature, 468, 2010
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3PDQ
 | | Crystal structure of JMJD2A complexed with bipyridyl inhibitor | | 分子名称: | 4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxylic acid, CHLORIDE ION, Lysine-specific demethylase 4A, ... | | 著者 | King, O.N.F, Chang, K.-H, Rose, N.R, Clifton, I.J, McDonough, M.A, Schofield, C.J. | | 登録日 | 2010-10-23 | | 公開日 | 2011-03-30 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.989 Å) | | 主引用文献 | Inhibition of histone demethylases by 4-carboxy-2,2'-bipyridyl compounds
Chemmedchem, 6, 2011
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5LSZ
 | | Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives | | 分子名称: | Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ... | | 著者 | Tisi, D, Pathuri, P, Heightman, T. | | 登録日 | 2016-09-05 | | 公開日 | 2016-10-05 | | 最終更新日 | 2019-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
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5LT7
 | | Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives | | 分子名称: | Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ... | | 著者 | Tisi, D, Pathuri, P, Heightman, T. | | 登録日 | 2016-09-06 | | 公開日 | 2016-10-05 | | 最終更新日 | 2019-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
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5LSX
 | | Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives | | 分子名称: | Histone-lysine N-methyltransferase SETD2, ZINC ION, [(2~{R},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(phenylmethyl)azanium | | 著者 | Tisi, D, Pathuri, P, Heightman, T. | | 登録日 | 2016-09-05 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
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5LSU
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5LSY
 | | Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives | | 分子名称: | Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ... | | 著者 | Tisi, D, Pathuri, P, Heightman, T. | | 登録日 | 2016-09-05 | | 公開日 | 2016-10-12 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
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5LT6
 | | Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives | | 分子名称: | Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ... | | 著者 | Tisi, D, Pathuri, P, Heightman, T. | | 登録日 | 2016-09-06 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
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5LT8
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6GJB
 | | Erk2 signalling protein | | 分子名称: | Mitogen-activated protein kinase 1, SULFATE ION, [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate | | 著者 | O'Reilly, M. | | 登録日 | 2018-05-16 | | 公開日 | 2019-01-02 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Quantitation of ERK1/2 inhibitor cellular target occupancies with a reversible slow off-rate probe.
Chem Sci, 9, 2018
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6GJD
 | | Erk2 signalling protein | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 1, ... | | 著者 | O'Reilly, M. | | 登録日 | 2018-05-16 | | 公開日 | 2019-01-02 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Quantitation of ERK1/2 inhibitor cellular target occupancies with a reversible slow off-rate probe.
Chem Sci, 9, 2018
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7ONR
 | | PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) | | 分子名称: | 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | 著者 | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | 登録日 | 2021-05-25 | | 公開日 | 2021-09-15 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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7P5P
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | 分子名称: | 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, ... | | 著者 | Davies, T.G. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-17 | | 最終更新日 | 2021-11-24 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | 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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7P5E
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | 分子名称: | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Davies, T.G, Cleasby, A. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-17 | | 最終更新日 | 2021-11-24 | | 実験手法 | X-RAY DIFFRACTION (1.874 Å) | | 主引用文献 | 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 | | 分子名称: | 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Davies, T.G. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-17 | | 最終更新日 | 2021-11-24 | | 実験手法 | X-RAY DIFFRACTION (1.886 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | Davies, T.G. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-17 | | 最終更新日 | 2021-11-24 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | 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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