6JT3
 
 | | Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Tadano, G, Komano, K, Yoshida, S, Suzuki, S, Nakahara, K, Fuchino, K, Fujimoto, K, Matsuoka, E, Yamamoto, T, Asada, N, Ito, H, Sakaguchi, G, Kanegawa, N, Kido, Y, Ando, S, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Bergh, A.V.D, Austin, N, Gijsen, H.J.M, Yamano, Y, Iso, Y, Kusakabe, K.I. | | 登録日 | 2019-04-08 | | 公開日 | 2019-10-30 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of an Extremely Potent Thiazine-Based beta-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose.
J.Med.Chem., 62, 2019
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6JT4
 | | Crystal Structure of BACE1 in complex with N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | 著者 | Anan, K, Iso, Y, Oguma, T, Nakahara, K, Suzuki, S, Yamamoto, T, Matsuoka, E, Ito, H, Sakaguchi, G, Ando, S, Morimoto, K, Kanegawa, N, Kido, Y, Kawachi, T, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Austin, N, Bergh, A.V.D, Verboven, P, Bischoff, F, Gijsen, H.J.M, Yamano, Y, Kusakabe, K.I. | | 登録日 | 2019-04-08 | | 公開日 | 2020-01-15 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Trifluoromethyl Dihydrothiazine-Based beta-Secretase (BACE1) Inhibitors with Robust Central beta-Amyloid Reduction and Minimal Covalent Binding Burden.
Chemmedchem, 14, 2019
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5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | 分子名称: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | 著者 | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | 登録日 | 2015-07-16 | | 公開日 | 2015-09-30 | | 最終更新日 | 2015-11-04 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
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6OD6
 | | Structure of BACE-1 in complex with Ligand 13 | | 分子名称: | Beta-secretase 1, GLYCEROL, N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | 著者 | Shaffer, P.L. | | 登録日 | 2019-03-26 | | 公開日 | 2019-09-25 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Evaluation of a Series of beta-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads.
Acs Med.Chem.Lett., 10, 2019
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7LWE
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-7629 | | 分子名称: | ACETATE ION, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | 著者 | Kuntz, D.A, Prive, G.G. | | 登録日 | 2021-03-01 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LWG
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-12694 | | 分子名称: | 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide, B-cell lymphoma 6 protein, GLYCEROL, ... | | 著者 | Kuntz, D.A, Prive, G.G. | | 登録日 | 2021-03-01 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LWF
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-9320 | | 分子名称: | B-cell lymphoma 6 protein, GLYCEROL, N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide | | 著者 | Kuntz, D.A, Prive, G.G. | | 登録日 | 2021-03-01 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LZS
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-11029 | | 分子名称: | 3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | | 著者 | Kuntz, D.A, Prive, G.G. | | 登録日 | 2021-03-10 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LZQ
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-4425 | | 分子名称: | B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide | | 著者 | Kuntz, D.A, Prive, G.G. | | 登録日 | 2021-03-10 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7N4N
 | | BACE-2 in complex with ligand 36 | | 分子名称: | 1,2-ETHANEDIOL, Beta-secretase 2, N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2021-06-04 | | 公開日 | 2021-10-06 | | 最終更新日 | 2021-10-27 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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7N66
 | | BACE-1 in complex with ligand 12 | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Shaffer, P.L. | | 登録日 | 2021-06-07 | | 公開日 | 2021-10-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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