1NLJ
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7V3S
| Crystal structure of CMET in complex with a novel inhibitor | 分子名称: | Hepatocyte growth factor receptor, ~{N}1'-[3-fluoranyl-4-(10~{H}-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | 著者 | Su, H.X, Liu, Q.F, Chen, T.T, Li, M.J, Xu, Y.C. | 登録日 | 2021-08-11 | 公開日 | 2022-08-17 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of 10H-Benzo[b]pyrido[2,3-e][1,4]oxazine AXL Inhibitors via Structure-Based Drug Design Targeting c-Met Kinase J.Med.Chem., 66, 2023
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7W47
| Crystal structure of the gastric proton pump complexed with tegoprazan | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Potassium-transporting ATPase alpha chain 1, ... | 著者 | Abe, K, Tanaka, S, Morita, M, Yamagishi, T. | 登録日 | 2021-11-26 | 公開日 | 2022-01-05 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Structural Basis for Binding of Potassium-Competitive Acid Blockers to the Gastric Proton Pump. J.Med.Chem., 65, 2022
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7W48
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7W49
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7W4A
| Cryo-EM structure of the gastric proton pump complexed with revaprazan | 分子名称: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ... | 著者 | Abe, K, Tanaka, S, Morita, M, Yamagishi, T. | 登録日 | 2021-11-26 | 公開日 | 2022-03-02 | 最終更新日 | 2024-10-16 | 実験手法 | ELECTRON MICROSCOPY (2.76 Å) | 主引用文献 | Structural Basis for Binding of Potassium-Competitive Acid Blockers to the Gastric Proton Pump. J.Med.Chem., 65, 2022
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8FH4
| Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile | 分子名称: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | 著者 | McTigue, M, Johnson, E, Cronin, C. | 登録日 | 2022-12-13 | 公開日 | 2023-04-05 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.827 Å) | 主引用文献 | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
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8FKO
| Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | 分子名称: | (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | McTigue, M, Johnson, E, Cronin, C. | 登録日 | 2022-12-21 | 公開日 | 2023-04-05 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.104 Å) | 主引用文献 | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
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8FJZ
| Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | 分子名称: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | McTigue, M, Johnson, E, Cronin, C. | 登録日 | 2022-12-20 | 公開日 | 2023-04-05 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.897 Å) | 主引用文献 | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
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7CMW
| Complex structure of PARP1 catalytic domain with pamiparib | 分子名称: | (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one, GLYCEROL, Poly [ADP-ribose] polymerase 1 | 著者 | Feng, Y.C, Peng, H, Hong, Y, Liu, Y. | 登録日 | 2020-07-29 | 公開日 | 2020-12-16 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Discovery of Pamiparib (BGB-290), a Potent and Selective Poly (ADP-ribose) Polymerase (PARP) Inhibitor in Clinical Development. J.Med.Chem., 63, 2020
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8FY7
| SARS-CoV-2 main protease in complex with covalent inhibitor | 分子名称: | 3C-like proteinase nsp5, 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | 著者 | Fried, W, Chen, X.S. | 登録日 | 2023-01-25 | 公開日 | 2023-08-30 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Alkyne as a Latent Warhead to Covalently Target SARS-CoV-2 Main Protease. J.Med.Chem., 66, 2023
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8FY6
| SARS-CoV-2 main protease in complex with covalent inhibitor | 分子名称: | (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | 著者 | Fried, W, Chen, X.S. | 登録日 | 2023-01-25 | 公開日 | 2023-08-30 | 最終更新日 | 2024-07-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Alkyne as a Latent Warhead to Covalently Target SARS-CoV-2 Main Protease. J.Med.Chem., 66, 2023
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8FGK
| Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(2-(diethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine, GLYCEROL, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2022-12-12 | 公開日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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7CDD
| Crystal structure of LSD1-CoREST in complex with PRSFLVRR peptide | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ... | 著者 | Kikuchi, M, Kitagawa, H, Sato, S, Umezawa, N, Higuchi, T, Umehara, T. | 登録日 | 2020-06-19 | 公開日 | 2021-06-23 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | 主引用文献 | Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity. J.Med.Chem., 64, 2021
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7CDC
| Crystal structure of LSD1-CoREST in complex with PRSFLVRRP peptide | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ... | 著者 | Kikuchi, M, Kitagawa, H, Sato, S, Umezawa, N, Higuchi, T, Umehara, T. | 登録日 | 2020-06-19 | 公開日 | 2021-06-23 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity. J.Med.Chem., 64, 2021
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7CDF
| Crystal structure of LSD1-CoREST in complex with PRSFLVRRK peptide | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ... | 著者 | Kikuchi, M, Kitagawa, H, Sato, S, Umezawa, N, Higuchi, T, Umehara, T. | 登録日 | 2020-06-19 | 公開日 | 2021-06-23 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity. J.Med.Chem., 64, 2021
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7CDE
| Crystal structure of LSD1-CoREST in complex with PRSFLVRKR peptide | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ... | 著者 | Kikuchi, M, Kitagawa, H, Sato, S, Umezawa, N, Higuchi, T, Umehara, T. | 登録日 | 2020-06-19 | 公開日 | 2021-06-23 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity. J.Med.Chem., 64, 2021
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7CDG
| Crystal structure of LSD1-CoREST in complex with PRSFLVRRR peptide | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ... | 著者 | Kikuchi, M, Kitagawa, H, Sato, S, Umezawa, N, Higuchi, T, Umehara, T. | 登録日 | 2020-06-19 | 公開日 | 2021-06-23 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity. J.Med.Chem., 64, 2021
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6S9B
| EGFR-KINASE IN COMPLEX WITH COMPOUND 1 | 分子名称: | 3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide, Epidermal growth factor receptor | 著者 | Bader, G. | 登録日 | 2019-07-12 | 公開日 | 2019-11-20 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | 主引用文献 | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors. J.Med.Chem., 62, 2019
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8G3C
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6S9C
| EGFR-KINASE IN COMPLEX WITH COMPOUND 5 | 分子名称: | DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide | 著者 | Bader, G. | 登録日 | 2019-07-12 | 公開日 | 2019-11-20 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | 主引用文献 | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors. J.Med.Chem., 62, 2019
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8G3E
| Crystal structure of human WDR5 in complex with (1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide (compound 2, WDR5-MYC inhibitor) | 分子名称: | (1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide, WD repeat-containing protein 5 | 著者 | Zhao, M. | 登録日 | 2023-02-07 | 公開日 | 2023-06-28 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Discovery and Structure-Based Design of Inhibitors of the WD Repeat-Containing Protein 5 (WDR5)-MYC Interaction. J.Med.Chem., 66, 2023
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6S9D
| EGFR-KINASE IN COMPLEX WITH COMPOUND 6 | 分子名称: | 8-oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one, DIMETHYL SULFOXIDE, Epidermal growth factor receptor | 著者 | Bader, G. | 登録日 | 2019-07-12 | 公開日 | 2019-11-20 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | 主引用文献 | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors. J.Med.Chem., 62, 2019
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8GH7
| 142D6 bound to BIR3-XIAP | 分子名称: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, BIR3 inhibitor MAA-CHG-PRO-ZHW, E3 ubiquitin-protein ligase XIAP, ... | 著者 | Garza-Granados, A, McGuire, J, Baggio, C, Pellecchia, M, Pegan, S.D. | 登録日 | 2023-03-09 | 公開日 | 2023-07-05 | 最終更新日 | 2023-07-12 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Characterization of a Potent and Orally Bioavailable Lys-Covalent Inhibitor of Apoptosis Protein (IAP) Antagonist. J.Med.Chem., 66, 2023
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7XMK
| Crystal structure of human RIPK1 kinase domain in complex with compound SKLB923 | 分子名称: | 5-[2-(cyclopropylcarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methyl-indole-3-carboxamide, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1 | 著者 | Zhang, L, Wang, Y, Li, Y, Yang, S. | 登録日 | 2022-04-26 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.376 Å) | 主引用文献 | From Hit to Lead: Structure-Based Optimization of Novel Selective Inhibitors of Receptor-Interacting Protein Kinase 1 (RIPK1) for the Treatment of Inflammatory Diseases. J.Med.Chem., 67, 2024
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