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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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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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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8G3T
 | | MBP-Mcl1 in complex with ligand 12 | | 分子名称: | (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione, 1,2-ETHANEDIOL, FORMIC ACID, ... | | 著者 | Miller, B.R, Shaffer, P. | | 登録日 | 2023-02-08 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
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8G3X
 | | MBP-Mcl1 in complex with ligand 32 | | 分子名称: | 1,2-ETHANEDIOL, Maltodextrin-binding protein, Induced myeloid leukemia cell differentiation protein Mcl-1 chimera, ... | | 著者 | Miller, B.R, Shaffer, P. | | 登録日 | 2023-02-08 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
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8G3S
 | | MBP-Mcl1 in complex with ligand 11 | | 分子名称: | (1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione, FORMIC ACID, Maltodextrin-binding protein, ... | | 著者 | Miller, B.R, Shaffer, P. | | 登録日 | 2023-02-08 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
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8G3Y
 | | MBP-Mcl1 in complex with ligand 34 | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Miller, B.R, Shaffer, P. | | 登録日 | 2023-02-08 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
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8G3U
 | | MBP-Mcl1 in complex with ligand 21 | | 分子名称: | (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione, 1,2-ETHANEDIOL, Maltodextrin-binding protein, ... | | 著者 | Miller, B.R, Shaffer, P. | | 登録日 | 2023-02-08 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
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8G3W
 | | MBP-Mcl1 in complex with ligand 28 | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Maltodextrin-binding protein, ... | | 著者 | Miller, B.R, Shaffer, P. | | 登録日 | 2023-02-08 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
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