6BQD
| TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide | 分子名称: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | 著者 | Murray, J.M, Tang, Y. | 登録日 | 2017-11-27 | 公開日 | 2019-02-20 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.136 Å) | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
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5EDC
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6EXO
| Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | 分子名称: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | 著者 | Dietzel, U, Kisker, C. | 登録日 | 2017-11-08 | 公開日 | 2018-04-11 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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5EDB
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6EX8
| Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | 分子名称: | (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | 著者 | Dietzel, U, Kisker, C. | 登録日 | 2017-11-07 | 公開日 | 2018-04-11 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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6EXQ
| Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | 分子名称: | (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | 著者 | Dietzel, U, Kisker, C. | 登録日 | 2017-11-08 | 公開日 | 2018-04-11 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
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6DMI
| A multiconformer ligand model of 5T5 bound to BACE-1 | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | 登録日 | 2018-06-05 | 公開日 | 2018-12-19 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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5EDI
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(n1nc(nc1c(c2)C)CCc3nc(nn3C)N4CCCC4)C)Cl, micromolar IC50=0.000279 | 分子名称: | 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | 著者 | Joseph, C, Rudolph, M.G. | 登録日 | 2015-10-21 | 公開日 | 2016-03-09 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5EDG
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4J48
| Crystal structure of XIAP-BIR2 domain with AMRV bound | 分子名称: | E3 ubiquitin-protein ligase XIAP, GLYCEROL, PEPTIDE (ALA-MET-ARG-VAL), ... | 著者 | Gosu, R. | 登録日 | 2013-02-06 | 公開日 | 2013-09-25 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | The structure of XIAP BIR2: understanding the selectivity of the BIR domains. Acta Crystallogr.,Sect.D, 69, 2013
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4J46
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4J45
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4J44
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4J47
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4J3Y
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