5DKQ
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![BU of 5dkq by Molmil](/molmil-images/mine/5dkq) | Crystal Structure of Calcium-loaded S100B bound to SBi4214 | 分子名称: | 2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine, CALCIUM ION, Protein S100-B | 著者 | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | 登録日 | 2015-09-03 | 公開日 | 2016-01-20 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.591 Å) | 主引用文献 | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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6XRN
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![BU of 6xrn by Molmil](/molmil-images/mine/6xrn) | Crystal structure of human PI3K-gamma in complex with Compound 17 | 分子名称: | 2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 著者 | Walker, N.P, Jeffrey, J.L. | 登録日 | 2020-07-13 | 公開日 | 2021-11-03 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.96 Å) | 主引用文献 | Design, Synthesis, and Structure-Activity Relationship Optimization of Pyrazolopyrimidine Amide Inhibitors of Phosphoinositide 3-Kinase gamma (PI3K gamma ). J.Med.Chem., 65, 2022
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6XXO
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6XXP
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7JKZ
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![BU of 7jkz by Molmil](/molmil-images/mine/7jkz) | Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with YF3-126 | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | 著者 | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | 登録日 | 2020-07-29 | 公開日 | 2021-08-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | 主引用文献 | Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib. J.Med.Chem., 63, 2020
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5DKR
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![BU of 5dkr by Molmil](/molmil-images/mine/5dkr) | Crystal Structure of Calcium-loaded S100B bound to SBi29 | 分子名称: | 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide, CALCIUM ION, Protein S100-B | 著者 | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | 登録日 | 2015-09-03 | 公開日 | 2016-01-20 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.742 Å) | 主引用文献 | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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7QGM
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8HXP
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![BU of 8hxp by Molmil](/molmil-images/mine/8hxp) | Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(but-3-en-1-yl)thiazole-4-carboxylic acid | 分子名称: | 2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | 登録日 | 2023-01-05 | 公開日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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7QGL
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8HXN
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![BU of 8hxn by Molmil](/molmil-images/mine/8hxn) | Crystal structure of B2 Sfh-I MBL in complex with 2-amino-5-(4-(but-3-en-1-yloxy)benzyl)thiazole-4-carboxylic acid | 分子名称: | 2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Beta-lactamase, ETHANOL, ... | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | 登録日 | 2023-01-05 | 公開日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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7QGO
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![BU of 7qgo by Molmil](/molmil-images/mine/7qgo) | Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the closed state (crystal form III) | 分子名称: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | 著者 | Strater, N. | 登録日 | 2021-12-09 | 公開日 | 2022-02-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.206 Å) | 主引用文献 | Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors. J.Med.Chem., 65, 2022
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8HXO
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![BU of 8hxo by Molmil](/molmil-images/mine/8hxo) | Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-isobutylthiazole-4-carboxylic acid | 分子名称: | 2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, GLYCEROL, ... | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | 登録日 | 2023-01-05 | 公開日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.902 Å) | 主引用文献 | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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8HXU
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![BU of 8hxu by Molmil](/molmil-images/mine/8hxu) | Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-pentylthiazole-4-carboxylic acid | 分子名称: | 2-azanyl-5-pentyl-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, FORMIC ACID, ... | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | 登録日 | 2023-01-05 | 公開日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.945 Å) | 主引用文献 | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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7QGA
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8HX5
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![BU of 8hx5 by Molmil](/molmil-images/mine/8hx5) | Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(4-methoxybenzyl)thiazole-4-carboxylic acid | 分子名称: | 2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | 登録日 | 2023-01-04 | 公開日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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8HXV
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![BU of 8hxv by Molmil](/molmil-images/mine/8hxv) | Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-hexylthiazole-4-carboxylic acid | 分子名称: | 2-azanyl-5-hexyl-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | 登録日 | 2023-01-05 | 公開日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.603 Å) | 主引用文献 | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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7RWE
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![BU of 7rwe by Molmil](/molmil-images/mine/7rwe) | Crystal structure of CDK2 liganded with compound GPHR787 | 分子名称: | 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid, Cyclin-dependent kinase 2 | 著者 | Sun, L, Schonbrunn, E. | 登録日 | 2021-08-19 | 公開日 | 2022-08-24 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7RXO
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![BU of 7rxo by Molmil](/molmil-images/mine/7rxo) | Crystal structure of CDK2 liganded with compound WN333 | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | 著者 | Sun, L, Schonbrunn, E. | 登録日 | 2021-08-23 | 公開日 | 2022-08-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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5DKN
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![BU of 5dkn by Molmil](/molmil-images/mine/5dkn) | Crystal Structure of Calcium-loaded S100B bound to SBi4225 | 分子名称: | 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole), CALCIUM ION, Protein S100-B | 著者 | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | 登録日 | 2015-09-03 | 公開日 | 2016-01-20 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.528 Å) | 主引用文献 | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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7S4T
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![BU of 7s4t by Molmil](/molmil-images/mine/7s4t) | Crystal structure of CDK2 liganded with compound EF2252 | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | 著者 | Sun, L, Schonbrunn, E. | 登録日 | 2021-09-09 | 公開日 | 2022-09-21 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7S7A
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![BU of 7s7a by Molmil](/molmil-images/mine/7s7a) | Crystal structure of CDK2 liganded with compound EF3019 | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | 著者 | Sun, L, Schonbrunn, E. | 登録日 | 2021-09-15 | 公開日 | 2022-09-28 | 最終更新日 | 2024-04-10 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7S85
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![BU of 7s85 by Molmil](/molmil-images/mine/7s85) | Crystal structure of CDK2 liganded with compound WN316 | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 | 著者 | Sun, L, Schonbrunn, E. | 登録日 | 2021-09-17 | 公開日 | 2022-09-28 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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6Q3C
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![BU of 6q3c by Molmil](/molmil-images/mine/6q3c) | CDK2 in complex with FragLite1 | 分子名称: | 4-bromo-1H-pyrazole, Cyclin-dependent kinase 2 | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | 登録日 | 2018-12-04 | 公開日 | 2019-03-20 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q3B
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![BU of 6q3b by Molmil](/molmil-images/mine/6q3b) | CDK2 in complex with FragLite2 | 分子名称: | 4-IODOPYRAZOLE, Cyclin-dependent kinase 2 | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | 登録日 | 2018-12-04 | 公開日 | 2019-03-20 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6TBE
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![BU of 6tbe by Molmil](/molmil-images/mine/6tbe) | LC3A in complex with (3R,4S,5R,6R)-5-hydroxy-6-((4-hydroxy-3-(4-hydroxy-3-isopentylbenzamido)-8-methyl-2-oxo-2H-chromen-7-yl)oxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate | 分子名称: | 1,2-ETHANEDIOL, Microtubule-associated proteins 1A/1B light chain 3A, NOVOBIOCIN | 著者 | Kramer, J.S, Pogoryelov, D, Hartmann, M, Chaikuad, A, Proschak, E. | 登録日 | 2019-11-01 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.67008042 Å) | 主引用文献 | Demonstrating Ligandability of the LC3A and LC3B Adapter Interface. J.Med.Chem., 64, 2021
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