PDB: 160011 件ウェブページステータス検索Chemie searchBIRD

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8JBA	Discovery and Crystallography Study of Novel Oxadiazole Analogs as Small Molecule PD-1/PD-L1 inhibitors 分子名称: (2~{S})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid, Programmed cell death 1 ligand 1 著者 Cheng, Y, Xiao, Y.B. 登録日 2023-05-08 公開日 2023-10-25 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Discovery and Crystallography Study of Novel Biphenyl Ether and Oxadiazole Thioether (Non-Arylmethylamine)-Based Small-Molecule PD-1/PD-L1 Inhibitors as Immunotherapeutic Agents. J.Med.Chem., 66, 2023
8K5N	Discovery of Novel PD-L1 Inhibitors That Induce Dimerization and Degradation of PD-L1 Based on Fragment Coupling Strategy 分子名称: 3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide, Programmed cell death 1 ligand 1 著者 Cheng, Y, Xiao, Y.B. 登録日 2023-07-22 公開日 2024-01-03 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Discovery of Novel PD-L1 Inhibitors That Induce the Dimerization, Internalization, and Degradation of PD-L1 Based on the Fragment Coupling Strategy. J.Med.Chem., 66, 2023
7SSK	Human P300 complexed with a glycine-based inhibitor 分子名称: 1,2-ETHANEDIOL, ACETATE ION, Histone acetyltransferase p300, ... 著者 Shewchuk, L.M, Reid, R.A. 登録日 2021-11-11 公開日 2022-11-09 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.36 Å) 主引用文献 Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening. J.Med.Chem., 65, 2022
7SS8	Human P300 complexed with a proline-based inhibitor 分子名称: 1,2-ETHANEDIOL, 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide, Histone acetyltransferase p300, ... 著者 Shewchuk, L.M, Reid, R.A. 登録日 2021-11-10 公開日 2022-11-09 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening. J.Med.Chem., 65, 2022
1Q2Q	Enterobacter cloacae GC1 class C beta-lactamase complexed with penem WAY185229 分子名称: (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID, GLYCEROL, class C beta-lactamase 著者 Nukaga, M, Venkatesan, A.M, Mansour, T.S, Hujer, A, Bonomo, R.A, Knox, J.R. 登録日 2003-07-25 公開日 2004-09-14 最終更新日 2023-08-16 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates J.Med.Chem., 47, 2004
5I8P	Crystal structure of LP_PLA2 in complex with novel inhibitor 分子名称: 6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one, Platelet-activating factor acetylhydrolase 著者 Liu, Q.F, Xu, Y.C. 登録日 2016-02-19 公開日 2016-06-15 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.37 Å) 主引用文献 Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors J.Med.Chem., 59, 2016
5I9I	Crystal structure of LP_PLA2 in complex with Darapladib 分子名称: N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide, Platelet-activating factor acetylhydrolase, SULFATE ION 著者 Liu, Q.F, Xu, Y.C. 登録日 2016-02-20 公開日 2016-06-15 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors J.Med.Chem., 59, 2016
7FHT	Crystal structure of DYRK1A in complex with RD0448 分子名称: (5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A 著者 Kikuchi, M, Sumida, Y, Hosoya, T, Kii, I, Umehara, T. 登録日 2021-07-30 公開日 2022-03-23 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (2.68 Å) 主引用文献 Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A. Eur.J.Med.Chem., 227, 2022
7FHS	Crystal structure of DYRK1A in complex with RD0392 分子名称: (5~{Z})-5-[(3-ethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, GLYCEROL 著者 Kikuchi, M, Sumida, T, Hosoya, T, Kii, I, Umehara, T. 登録日 2021-07-30 公開日 2022-03-23 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (2.42 Å) 主引用文献 Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A. Eur.J.Med.Chem., 227, 2022
5N2D	Structure of PD-L1/small-molecule inhibitor complex 分子名称: Programmed cell death 1 ligand 1, ~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide 著者 Guzik, K, Zak, K.M, Grudnik, P, Dubin, G, Holak, T.A. 登録日 2017-02-07 公開日 2017-06-28 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.35 Å) 主引用文献 Small-Molecule Inhibitors of the Programmed Cell Death-1/Programmed Death-Ligand 1 (PD-1/PD-L1) Interaction via Transiently Induced Protein States and Dimerization of PD-L1. J. Med. Chem., 60, 2017
9EXX	Crystal structure of the PWWP1 domain of NSD2 bound by compound 18. 分子名称: 1,2-ETHANEDIOL, 4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide, ETHANOL, ... 著者 Collie, G.W. 登録日 2024-04-09 公開日 2024-05-29 最終更新日 2024-06-19 実験手法 X-RAY DIFFRACTION (1.943 Å) 主引用文献 Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 67, 2024
9EXY	Crystal structure of the PWWP1 domain of NSD2 bound by compound 34. 分子名称: 7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2 著者 Collie, G.W. 登録日 2024-04-09 公開日 2024-05-29 最終更新日 2024-06-19 実験手法 X-RAY DIFFRACTION (1.699 Å) 主引用文献 Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 67, 2024
9EXW	Crystal structure of the PWWP1 domain of NSD2 bound by compound 17. 分子名称: 1,2-ETHANEDIOL, 7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2 著者 Collie, G.W. 登録日 2024-04-09 公開日 2024-05-29 最終更新日 2024-06-19 実験手法 X-RAY DIFFRACTION (2.43 Å) 主引用文献 Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 67, 2024
6HJ2	Crystal structure of hPXR in complex with dabrafenib 分子名称: Dabrafenib, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2 著者 Granell, M, Delfosse, V, Bourguet, W. 登録日 2018-08-31 公開日 2020-03-25 最終更新日 2024-06-05 実験手法 X-RAY DIFFRACTION (2.28 Å) 主引用文献 Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding. J.Med.Chem., 65, 2022
6TPY	N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one 分子名称: 1,2-ETHANEDIOL, 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one, Bromodomain-containing protein 4 著者 Chung, C. 登録日 2019-12-15 公開日 2020-01-15 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening. J.Med.Chem., 63, 2020
6TPZ	N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one 分子名称: 1,2-ETHANEDIOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4 著者 Chung, C. 登録日 2019-12-15 公開日 2020-01-15 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (1.299 Å) 主引用文献 Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening. J.Med.Chem., 63, 2020
6TQ1	N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one 分子名称: 1,2-ETHANEDIOL, 5-(3-methoxyphenyl)-1-methyl-pyridin-2-one, Bromodomain-containing protein 2, ... 著者 Chung, C. 登録日 2019-12-15 公開日 2020-01-15 最終更新日 2024-05-15 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening. J.Med.Chem., 63, 2020
6HIG	hPD-1/NBO1a Fab complex 分子名称: Heavy Chain, Light Chain, Programmed cell death protein 1 著者 Loredo-Varela, J.L, Fenwick, C, Pantaleo, G, Weissenhorn, W. 登録日 2018-08-29 公開日 2019-06-05 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Tumor suppression of novel anti-PD-1 antibodies mediated through CD28 costimulatory pathway. J.Exp.Med., 216, 2019
6TPX	N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-((1-acetylpiperidin-4-yl)methyl)-2-(4-hydroxy-3,5-dimethylphenyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide 分子名称: 1,2-ETHANEDIOL, 2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide, Bromodomain-containing protein 4 著者 Chung, C. 登録日 2019-12-15 公開日 2020-01-15 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (1.48 Å) 主引用文献 Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening. J.Med.Chem., 63, 2020
6TQ2	N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(4-(4-fluorophenyl)-1H-imidazol-5-yl)-1-methylpyridin-2(1H)-one 分子名称: 1,2-ETHANEDIOL, 5-[5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-1-methyl-pyridin-2-one, Bromodomain-containing protein 2, ... 著者 Chung, C. 登録日 2019-12-15 公開日 2020-02-19 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.26 Å) 主引用文献 Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening. J.Med.Chem., 63, 2020
4OON	Crystal structure of PBP1a in complex with compound 17 ((4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid) 分子名称: (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid, Penicillin-binding protein 1A 著者 Han, S, Caspers, N, Knafels, J.D. 登録日 2014-02-03 公開日 2014-05-07 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (3.2 Å) 主引用文献 Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria. J.Med.Chem., 57, 2014
4HF4	Crystal Structure of PDE10A with a biaryl ether inhibitor (1-(1-(3-(4-(benzo[d]thiazol-2-ylamino)phenoxy)pyrazin-2-yl)piperidin-4-yl)ethanol) 分子名称: (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol, GLYCEROL, SULFATE ION, ... 著者 Chmait, S, Jordan, S. 登録日 2012-10-04 公開日 2012-12-12 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux. Bioorg.Med.Chem.Lett., 22, 2012
4HEU	Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol) 分子名称: (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol, SULFATE ION, ZINC ION, ... 著者 Chmait, S, Jordan, S. 登録日 2012-10-04 公開日 2012-12-12 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux. Bioorg.Med.Chem.Lett., 22, 2012
1QXC	NMR structure of the fragment 25-35 of beta amyloid peptide in 20/80 v:v hexafluoroisopropanol/water mixture 分子名称: 11-mer peptide from Amyloid beta A4 protein 著者 D'Ursi, A.M, Armenante, M.R, Guerrini, R, Salvadori, S, Sorrentino, G, Picone, D. 登録日 2003-09-05 公開日 2004-09-14 最終更新日 2024-05-29 実験手法 SOLUTION NMR 主引用文献 Solution structure of amyloid beta-peptide (25-35) in different media J.Med.Chem., 47, 2004
1QWP	NMR analysis of 25-35 fragment of beta amyloid peptide 分子名称: 11-mer peptide from Amyloid beta A4 protein 著者 D'Ursi, A.M, Armenante, M.R, Guerrini, R, Salvadori, S, Sorrentino, G, Picone, D. 登録日 2003-09-03 公開日 2004-09-14 最終更新日 2024-05-29 実験手法 SOLUTION NMR 主引用文献 Solution structure of amyloid beta-peptide (25-35) in different media J.Med.Chem., 47, 2004

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