7N4R
| Bruton's tyrosine kinase in complex with compound 21 | 分子名称: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2021-06-04 | 公開日 | 2022-05-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021
|
|
7N4Q
| Bruton's tyrosine kinase in complex with compound 45 | 分子名称: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2021-06-04 | 公開日 | 2022-05-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021
|
|
7AXR
| Crystal structure of BRD4(1) bound to the dual BET-HDAC inhibitor LSH24 | 分子名称: | 4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | 著者 | Huegle, M. | 登録日 | 2020-11-10 | 公開日 | 2021-10-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | 4-Acyl Pyrrole Capped HDAC Inhibitors: A New Scaffold for Hybrid Inhibitors of BET Proteins and Histone Deacetylases as Antileukemia Drug Leads. J.Med.Chem., 64, 2021
|
|
6V14
| Crystal structure of the bromodomain of human BRD9 bound to TP472 | 分子名称: | 1,2-ETHANEDIOL, 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide, Bromodomain-containing protein 9 | 著者 | Karim, M.R, Chan, A, Schonbrunn, E. | 登録日 | 2019-11-19 | 公開日 | 2020-03-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
|
|
6V1E
| Crystal structure of the bromodomain of human BRD7 bound to BI7273 | 分子名称: | 1,2-ETHANEDIOL, 4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 7 | 著者 | Chan, A, Karim, M.R, Schonbrunn, E. | 登録日 | 2019-11-20 | 公開日 | 2020-03-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
|
|
6UZF
| Crystal structure of the unliganded bromodomain of human BRD9 | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 9, DIMETHYL SULFOXIDE, ... | 著者 | Karim, M.R, Chan, A, Schonbrunn, E. | 登録日 | 2019-11-15 | 公開日 | 2020-03-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
|
|
6V1F
| Crystal structure of the bromodomain of human BRD7 bound to BI9564 | 分子名称: | 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 7 | 著者 | Chan, A, Karim, M.R, Schonbrunn, E. | 登録日 | 2019-11-20 | 公開日 | 2020-03-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
|
|
6V17
| Crystal structure of the bromodomain of human BRD7 bound to I-BRD9 | 分子名称: | Bromodomain-containing protein 7, CHLORIDE ION, N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide | 著者 | Karim, M.R, Chan, A, Schonbrunn, E. | 登録日 | 2019-11-19 | 公開日 | 2020-03-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
|
|
7KNN
| |
7BG0
| |
7KRY
| Co-crystal structure of alpha glucosidase with compound 11 | 分子名称: | (1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, CALCIUM ION, ... | 著者 | Karade, S.S, Mariuzza, R.A. | 登録日 | 2020-11-20 | 公開日 | 2021-12-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum alpha-Glucosidases I and II with Antiviral Activity. J.Med.Chem., 64, 2021
|
|
7U98
| EGFR(T790M/V948R) in complex with a macrocyclic inhibitor | 分子名称: | 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine, Epidermal growth factor receptor | 著者 | Beyett, T.S, Eck, M.J. | 登録日 | 2022-03-10 | 公開日 | 2022-11-23 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (3.42 Å) | 主引用文献 | Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19. J.Med.Chem., 65, 2022
|
|
7U99
| EGFR kinase in complex with a macrocyclic inhibitor | 分子名称: | 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine, CITRATE ANION, Epidermal growth factor receptor | 著者 | Beyett, T.S, Eck, M.J. | 登録日 | 2022-03-10 | 公開日 | 2022-11-23 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19. J.Med.Chem., 65, 2022
|
|
7U9A
| EGFR in complex with a macrocyclic inhibitor | 分子名称: | 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol, CITRATE ANION, Epidermal growth factor receptor | 著者 | Beyett, T.S, Eck, M.J. | 登録日 | 2022-03-10 | 公開日 | 2022-11-23 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19. J.Med.Chem., 65, 2022
|
|
4RFM
| ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide | 分子名称: | (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | 著者 | McEwan, P.A, Barker, J.J, Eigenbrot, C. | 登録日 | 2014-09-26 | 公開日 | 2015-04-29 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo. J.Med.Chem., 58, 2015
|
|
6VIX
| BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 | 分子名称: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | 著者 | Longenecker, K.L, Park, C.H, Qiu, W. | 登録日 | 2020-01-14 | 公開日 | 2020-05-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.116 Å) | 主引用文献 | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J.Med.Chem., 63, 2020
|
|
8SZ3
| Structure of human beta 1,3-N-acetylglucosaminyltransferase 2 with compound 7j | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, ... | 著者 | Sudom, A, Min, X. | 登録日 | 2023-05-26 | 公開日 | 2023-12-06 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Imidazolone as an Amide Bioisostere in the Development of beta-1,3- N -Acetylglucosaminyltransferase 2 (B3GNT2) Inhibitors. J.Med.Chem., 66, 2023
|
|
7LRL
| Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935)) | 分子名称: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone | 著者 | Lane, W, Yano, J. | 登録日 | 2021-02-16 | 公開日 | 2021-08-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.995 Å) | 主引用文献 | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem., 64, 2021
|
|
7JS8
| STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | 分子名称: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Klein, D.J, Yu, W. | 登録日 | 2020-08-14 | 公開日 | 2021-08-11 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.634 Å) | 主引用文献 | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity. J.Med.Chem., 64, 2021
|
|
7B3J
| Dynamic complex between all-D-enantiomeric peptide D3 with wild-type amyloid precursor protein 672-726 fragment (amyloid beta 1-55) | 分子名称: | D3 all D-enantimeric peptide, Isoform L-APP677 of Amyloid-beta precursor protein | 著者 | Bocharov, E.V, Volynsky, P.E, Okhrimenko, I.S, Urban, A.S. | 登録日 | 2020-12-01 | 公開日 | 2021-01-13 | 最終更新日 | 2021-12-08 | 実験手法 | SOLUTION NMR | 主引用文献 | All - d - Enantiomeric Peptide D3 Designed for Alzheimer's Disease Treatment Dynamically Interacts with Membrane-Bound Amyloid-beta Precursors. J.Med.Chem., 64, 2021
|
|
7B45
| Notum complex with ARUK3003934 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, ... | 著者 | Fish, P, Jones, E.Y. | 登録日 | 2020-12-02 | 公開日 | 2022-01-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
|
|
7B50
| Notum complex with ARUK3003778 | 分子名称: | 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | 著者 | Jones, E.Y, Fish, P. | 登録日 | 2020-12-03 | 公開日 | 2022-01-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
|
|
6W7G
| Structure of EED bound to inhibitor 1056 | 分子名称: | 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, FORMIC ACID, Polycomb protein EED, ... | 著者 | Petrunak, E.M, Stuckey, J.A. | 登録日 | 2020-03-19 | 公開日 | 2020-07-08 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development. J.Med.Chem., 63, 2020
|
|
4RCP
| Crystal structure of Plk1 Polo-box domain in complex with PL-2 | 分子名称: | 1,2-ETHANEDIOL, PL-2, Serine/threonine-protein kinase PLK1 | 著者 | Lee, W.C, Song, J.H, Kim, H.Y. | 登録日 | 2014-09-16 | 公開日 | 2014-11-12 | 最終更新日 | 2015-01-21 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new class of peptidomimetics targeting the polo-box domain of polo-like kinase 1. J.Med.Chem., 58, 2015
|
|
7C3N
| Crystal structure of JAK3 in complex with Delgocitinib | 分子名称: | 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile, Tyrosine-protein kinase JAK3 | 著者 | Doi, S, Otira, T, Kikuwaka, M, Nomura, A, Noji, S, Adachi, T. | 登録日 | 2020-05-13 | 公開日 | 2020-06-24 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Discovery of a Janus Kinase Inhibitor Bearing a Highly Three-Dimensional Spiro Scaffold: JTE-052 (Delgocitinib) as a New Dermatological Agent to Treat Inflammatory Skin Disorders. J.Med.Chem., 63, 2020
|
|