PDB: 160395 件ウェブページステータス検索Chemie searchBIRD

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5LZ4	Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 分子名称: 5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase 著者 Woolford, A, Day, P. 登録日 2016-09-29 公開日 2016-12-21 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.07 Å) 主引用文献 Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
7B9L	MEK1 in complex with compound 23 分子名称: Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, GLYCEROL, MAGNESIUM ION, ... 著者 Kack, H, Oster, L. 登録日 2020-12-14 公開日 2021-03-03 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett., 12, 2021
7B94	MEK1 in complex with compound 6 分子名称: 2-(4-iodophenyl)-8~{H}-imidazo[1,2-c]pyrimidin-5-one, Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... 著者 Kack, H, Oster, L. 登録日 2020-12-14 公開日 2021-03-03 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett., 12, 2021
6GVG	Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine 分子名称: 5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 著者 Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. 登録日 2018-06-21 公開日 2019-10-02 最終更新日 2024-05-15 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors. Acs Med.Chem.Lett., 10, 2019
5LYY	Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 分子名称: 3-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione, Platelet-activating factor acetylhydrolase 著者 Woolford, A, Day, P. 登録日 2016-09-29 公開日 2016-12-21 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.17 Å) 主引用文献 Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
5MG2	Crystal structure of the second bromodomain of human TAF1 in complex with BAY-299 chemical probe 分子名称: 1,2-ETHANEDIOL, 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Transcription initiation factor TFIID subunit 1 著者 Tallant, C, Bouche, L, Holton, S.J, Fedorov, O, Siejka, P, Picaud, S, Krojer, T, Srikannathasan, V, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hartung, I.V, Haendler, B, Muller, S, Huber, K.V.M, Structural Genomics Consortium (SGC) 登録日 2016-11-20 公開日 2017-05-03 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains. J. Med. Chem., 60, 2017
5MLI	N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 4-chloro-2-methyl-5-(methylamino)pyridazin-3(2H)-one 分子名称: 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one, Bromodomain-containing protein 4 著者 Chung, C.-W. 登録日 2016-12-06 公開日 2017-12-20 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.63 Å) 主引用文献 Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J. Med. Chem., 60, 2017
5MNR	Thermolysin in complex with inhibitor JC256 分子名称: (2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... 著者 Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. 登録日 2016-12-13 公開日 2017-06-21 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.249 Å) 主引用文献 Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
5LZ9	Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 分子名称: 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase, ... 著者 Woolford, A, Day, P. 登録日 2016-09-29 公開日 2016-12-21 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.06 Å) 主引用文献 Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
5LZ5	Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 分子名称: 2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase 著者 Woolford, A.J.A, Day, P.J. 登録日 2016-09-29 公開日 2016-12-21 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.05 Å) 主引用文献 Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
7A2A	Crystal Structure of EGFR-T790M/V948R in Complex with Spebrutinib and EAI001 分子名称: (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, CHLORIDE ION, Epidermal growth factor receptor, ... 著者 Niggenaber, J, Mueller, M.P, Rauh, D. 登録日 2020-08-17 公開日 2020-11-11 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands. Acs Med.Chem.Lett., 11, 2020
5LZ2	Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 分子名称: 3-cyano-~{N}-cyclopropyl-benzenesulfonamide, CHLORIDE ION, Platelet-activating factor acetylhydrolase, ... 著者 Woolford, A, Day, P. 登録日 2016-09-29 公開日 2016-12-21 最終更新日 2024-06-19 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
5LZ7	Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 分子名称: 2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase 著者 Woolford, A, Day, P. 登録日 2016-09-29 公開日 2016-12-21 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
6CJ5	Crystal Structure of Mnk2-D228G in Complex With Inhibitor 分子名称: 3-(pyridin-3-yl)imidazo[1,2-a]pyridine-8-carboxamide, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION 著者 Han, Q. 登録日 2018-02-26 公開日 2018-05-09 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition. J. Med. Chem., 61, 2018
6CK6	Crystal Structure of Mnk2-D228G in complex with Inhibitor 分子名称: 6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION 著者 Han, Q. 登録日 2018-02-27 公開日 2018-05-09 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.32 Å) 主引用文献 Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition. J. Med. Chem., 61, 2018
6CKI	Co-crystal structure of MNK2 in Complex With Inhibitor 分子名称: 3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION 著者 Han, Q. 登録日 2018-02-28 公開日 2018-05-09 実験手法 X-RAY DIFFRACTION (2.95 Å) 主引用文献 Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition. J. Med. Chem., 61, 2018
6NOX	Solution structure of SFTI-KLK5 inhibitor 分子名称: SFTI-KLK5 Peptide 著者 White, A.M. 登録日 2019-01-16 公開日 2019-04-03 最終更新日 2023-06-14 実験手法 SOLUTION NMR 主引用文献 Amino Acid Scanning at P5' within the Bowman-Birk Inhibitory Loop Reveals Specificity Trends for Diverse Serine Proteases. J. Med. Chem., 62, 2019
5M39	Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 1 分子名称: 6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4 著者 Kessler, D, Mayer, M, Engelhardt, H, Wolkerstorfer, B, Geist, L. 登録日 2016-10-14 公開日 2017-09-27 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.38 Å) 主引用文献 Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design. J. Med. Chem., 60, 2017
6CJH	Co-crystal structure of MNK2 in complex with an inhibitor 分子名称: 3-phenyl-5-(pyridin-4-yl)-1H-indazole, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION 著者 Han, Q. 登録日 2018-02-26 公開日 2018-05-09 実験手法 X-RAY DIFFRACTION (3.6 Å) 主引用文献 Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition. J. Med. Chem., 61, 2018
6CJE	Crystal Structure of Mnk2-D228G in complex with Inhibitor 分子名称: 4-[(9H-purin-6-yl)amino]benzamide, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION 著者 Han, Q. 登録日 2018-02-26 公開日 2018-05-09 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.36 Å) 主引用文献 Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition. J. Med. Chem., 61, 2018
5MYG	Crystal structure of the bromodomain of human BRPF1 in complex with NI-57 chemical probe 分子名称: 4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide, Peregrin 著者 Tallant, C, Igoe, N, Bayle, E.D, Krojer, T, Nunez-Alonso, G, Kopec, J, Fitzpatrick, F, Savitsky, P, Fedorov, O, Brennan, P.E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Muller, S, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) 登録日 2017-01-26 公開日 2017-08-09 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Design of a Chemical Probe for the Bromodomain and Plant Homeodomain Finger-Containing (BRPF) Family of Proteins. J. Med. Chem., 60, 2017
5N49	BRPF2 in complex with Compound 7 分子名称: 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Bromodomain-containing protein 1 著者 Bouche, L, Christ, C.D, Siegel, S, Fernandez-Montalvan, A.E, Holton, S.J, Fedorov, O, ter Laak, A, Sugawara, T, Stoeckigt, D, Tallant, C, Bennett, J, Monteiro, O, Saez, L.D, Siejka, P, Meier, J, Puetter, V, Weiske, J, Mueller, S, Huber, K.V.M, Hartung, I.V, Haendler, B. 登録日 2017-02-10 公開日 2017-05-03 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains. J. Med. Chem., 60, 2017
6GQO	Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 18) 分子名称: 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Vascular endothelial growth factor receptor 2 著者 Ogg, D.J, Schimpl, M, Hardy, C.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. 登録日 2018-06-07 公開日 2018-09-19 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.87 Å) 主引用文献 Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
5N3Y	Thermolysin in complex with inhibitor JC267 分子名称: (2~{S})-3-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... 著者 Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. 登録日 2017-02-09 公開日 2017-06-21 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.339 Å) 主引用文献 Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
6GQK	Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 23) 分子名称: Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide 著者 Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. 登録日 2018-06-07 公開日 2018-09-19 最終更新日 2024-05-15 実験手法 X-RAY DIFFRACTION (2.31 Å) 主引用文献 Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018

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