6TND
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | 分子名称: | BAY 1217389, Dual specificity protein kinase TTK | 著者 | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | 登録日 | 2019-12-06 | 公開日 | 2020-05-13 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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4IE4
| Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with 5-carboxy-8-hydroxyquinoline (IOX1) | 分子名称: | 8-hydroxyquinoline-5-carboxylic acid, Alpha-ketoglutarate-dependent dioxygenase FTO, GLYCEROL, ... | 著者 | Aik, W.S, McDonough, M.A, Schofield, C.J. | 登録日 | 2012-12-13 | 公開日 | 2013-04-03 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.5048 Å) | 主引用文献 | Structural basis for inhibition of the fat mass and obesity associated protein (FTO) J.Med.Chem., 56, 2013
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6TNS
| PI3K delta in complex with 2methoxyN[2methoxy5(7{[(2R)4(oxetan3 yl)morpholin2yl]methoxy}1,3dihydro2 benzofuran5yl)pyridin3yl]ethane1 sulfonamide | 分子名称: | 2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K. | 登録日 | 2019-12-10 | 公開日 | 2020-01-01 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target. J.Med.Chem., 63, 2020
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6TKQ
| Tankyrase 2 in complex with an inhibitor (OM-2700) | 分子名称: | Tankyrase-2, ZINC ION, ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide | 著者 | Sowa, S.T, Lehtio, L. | 登録日 | 2019-11-28 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6TNB
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | 分子名称: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | 著者 | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | 登録日 | 2019-12-06 | 公開日 | 2020-05-13 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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7LQD
| Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor | 分子名称: | 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, Dual specificity protein kinase TTK or monopolar spindle 1 kinase, GLYCEROL, ... | 著者 | Santiago, A.S, dos Reis, C.V, Serafim, R.A.M, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | 登録日 | 2021-02-13 | 公開日 | 2022-02-16 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor. J.Med.Chem., 65, 2022
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6RX5
| Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003) | 分子名称: | ACETATE ION, GLYCEROL, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, ... | 著者 | Landi, G, Pozzi, C, Mangani, S. | 登録日 | 2019-06-07 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
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4IE0
| Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with pyridine-2,4-dicarboxylate (2,4-PDCA) | 分子名称: | Alpha-ketoglutarate-dependent dioxygenase FTO, GLYCEROL, PYRIDINE-2,4-DICARBOXYLIC ACID, ... | 著者 | Aik, W.S, McDonough, M.A, Schofield, C.J. | 登録日 | 2012-12-13 | 公開日 | 2013-04-03 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | 主引用文献 | Structural basis for inhibition of the fat mass and obesity associated protein (FTO) J.Med.Chem., 56, 2013
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7LMO
| Structure of full-length human lambda-6A light chain JTO in complex with stabilizer 34 [3-(2-(7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl)ethyl)-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione] | 分子名称: | (5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione, JTO light chain, PHOSPHATE ION | 著者 | Yan, N.L, Wilson, I.A, Kelly, J.W. | 登録日 | 2021-02-05 | 公開日 | 2021-05-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Discovery of Potent Coumarin-Based Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains Using Structure-Based Design. J.Med.Chem., 64, 2021
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7LMN
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7LMR
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7LMP
| Structure of full-length human lambda-6A light chain JTO in complex with stabilizer 36 [3-(2-(7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl)ethyl)-8-(1H-imidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione] | 分子名称: | 3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione, JTO light chain, PHOSPHATE ION | 著者 | Yan, N.L, Wilson, I.A, Kelly, J.W. | 登録日 | 2021-02-05 | 公開日 | 2021-05-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Discovery of Potent Coumarin-Based Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains Using Structure-Based Design. J.Med.Chem., 64, 2021
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7LMQ
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6TKM
| Tankyrase 2 in complex with an inhibitor (OM-1800) | 分子名称: | Tankyrase-2, ZINC ION, ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide | 著者 | Sowa, S.T, Lehtio, L. | 登録日 | 2019-11-28 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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7LP0
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6TKN
| Tankyrase 2 in complex with an inhibitor (OM-1000) | 分子名称: | Tankyrase-2, ZINC ION, ~{N}-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide | 著者 | Sowa, S.T, Lehtio, L. | 登録日 | 2019-11-28 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6TKP
| Tankyrase 2 in complex with an inhibitor (OM-1900) | 分子名称: | Tankyrase-2, ZINC ION, ~{N}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide | 著者 | Sowa, S.T, Lehtio, L. | 登録日 | 2019-11-28 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6TNR
| PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide | 著者 | Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K. | 登録日 | 2019-12-10 | 公開日 | 2020-01-01 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target. J.Med.Chem., 63, 2020
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6TKR
| Tankyrase 2 in complex with an inhibitor (OM-1704) | 分子名称: | Tankyrase-2, ZINC ION, ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide | 著者 | Sowa, S.T, Lehtio, L. | 登録日 | 2019-11-28 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
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6TOF
| Crystal structure of human BCL6 BTB domain in complex with compound 4 | 分子名称: | 1,2-ETHANEDIOL, 2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | 著者 | Shetty, K, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2019-12-11 | 公開日 | 2020-04-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOK
| Crystal structure of human BCL6 BTB domain in complex with compound 23d | 分子名称: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2019-12-11 | 公開日 | 2020-04-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TON
| Crystal structure of human BCL6 BTB domain in complex with compound 25b | 分子名称: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2019-12-11 | 公開日 | 2020-04-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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4BYJ
| Aurora A kinase bound to a highly selective imidazopyridine inhibitor | 分子名称: | (S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide, AURORA KINASE A | 著者 | Joshi, A, Kosmopoulou, M, Bayliss, R. | 登録日 | 2013-07-19 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Aurora Isoform Selectivity: Design and Synthesis of Imidazo[4,5-B]Pyridine Derivatives as Highly Selective Inhibitors of Aurora-A Kinase in Cells. J.Med.Chem., 56, 2013
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4IE5
| Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with N-[(3-hydroxypyridin-2-yl)carbonyl]glycine (MD6) | 分子名称: | Alpha-ketoglutarate-dependent dioxygenase FTO, GLYCEROL, N-[(3-hydroxypyridin-2-yl)carbonyl]glycine, ... | 著者 | Aik, W.S, McDonough, M.A, Schofield, C.J. | 登録日 | 2012-12-13 | 公開日 | 2013-04-03 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Structural basis for inhibition of the fat mass and obesity associated protein (FTO) J.Med.Chem., 56, 2013
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6MH1
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH HU-10, A 1,4,5-Trisubstituted Imidazole Analogue | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine | 著者 | Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2018-09-17 | 公開日 | 2019-08-07 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor. J.Med.Chem., 61, 2018
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