PDB: 158656 件ウェブページステータス検索Chemie searchBIRD

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6POC	Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(oxazol-4-ylmethoxy)phenyl)-4-methylquinolin-2-amine 分子名称: 7-{3-(aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine, GLYCEROL, Nitric oxide synthase, ... 著者 Li, H, Poulos, T.L. 登録日 2019-07-03 公開日 2020-04-29 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.998 Å) 主引用文献 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate. J.Med.Chem., 63, 2020
6PO5	Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine 分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine, GLYCEROL, ... 著者 Li, H, Poulos, T.L. 登録日 2019-07-03 公開日 2020-04-29 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.82 Å) 主引用文献 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate. J.Med.Chem., 63, 2020
6YM5	Crystal structure of BAY-091 with PIP4K2A 分子名称: (2~{R})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha 著者 Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C. 登録日 2020-04-07 公開日 2021-04-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A. J.Med.Chem., 64, 2021
6YM3	Crystal structure of Compound 1 with PIP4K2A 分子名称: (2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha 著者 Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C. 登録日 2020-04-07 公開日 2021-04-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.05 Å) 主引用文献 Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A. J.Med.Chem., 64, 2021
6YM4	Crystal structure of BAY-297 with PIP4K2A 分子名称: (2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide, GLYCEROL, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha 著者 Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C. 登録日 2020-04-07 公開日 2021-04-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A. J.Med.Chem., 64, 2021
6IM6	Crystal structure of PDE4D complexed with a novel inhibitor 分子名称: 1,2-ETHANEDIOL, 7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... 著者 Zhang, X.L, Su, H.X, Xu, Y.C. 登録日 2018-10-22 公開日 2019-10-23 最終更新日 2024-03-27 実験手法 X-RAY DIFFRACTION (1.702 Å) 主引用文献 Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent. J.Med.Chem., 62, 2019
6IMT	Crystal structure of PDE4D complexed with a novel inhibitor 分子名称: (1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... 著者 Zhang, X.L, Su, H.X, Xu, Y.C. 登録日 2018-10-23 公開日 2019-10-23 最終更新日 2024-03-27 実験手法 X-RAY DIFFRACTION (1.483 Å) 主引用文献 Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent. J.Med.Chem., 62, 2019
8JAO	Crystal structure of B1 IMP-1 MBL in complex with 2-amino-5-phenethylthiazole-4-carboxylic acid 分子名称: 2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid, Beta-lactamase, ZINC ION 著者 Yan, Y.-H, Li, G.-B. 登録日 2023-05-06 公開日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.194 Å) 主引用文献 Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
8ANO	Fucosylated mixed-chirality linear peptide FHP8 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.3 Angstrom resolution. 分子名称: 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin PA-IIL, ... 著者 Personne, H, Stocker, A, Reymond, J.-L. 登録日 2022-08-05 公開日 2023-05-31 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.29 Å) 主引用文献 To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide. J.Med.Chem., 66, 2023
8AOO	Fucosylated mixed-chirality linear peptide FHP31 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.2 Angstrom resolution. 分子名称: 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin PA-IIL, ... 著者 Personne, H, Stocker, A, Reymond, J.-L. 登録日 2022-08-08 公開日 2023-05-31 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.18 Å) 主引用文献 To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide. J.Med.Chem., 66, 2023
8ANR	Fucosylated alternate chirality linear peptide FHP30 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.6 Angstrom resolution. 分子名称: 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin PA-IIL, ... 著者 Personne, H, Stocker, A, Reymond, J.-L. 登録日 2022-08-05 公開日 2023-05-31 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.62 Å) 主引用文献 To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide. J.Med.Chem., 66, 2023
8AN9	Fucosylated mixed-chirality linear peptide FHP5 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.3 Angstrom resolution. 分子名称: 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin PA-IIL, ... 著者 Personne, H, Stocker, A, Reymond, J.-L. 登録日 2022-08-04 公開日 2023-05-31 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.273 Å) 主引用文献 To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide. J.Med.Chem., 66, 2023
6JJ3	BRD4 in complex with 138A 分子名称: 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide, Bromodomain-containing protein 4 著者 Xu, J, Chen, Y, Jiang, F, Zhu, J. 登録日 2019-02-25 公開日 2020-01-22 最終更新日 2024-03-27 実験手法 X-RAY DIFFRACTION (1.718 Å) 主引用文献 Discovery of Benzo[cd]indol-2(1H)-ones and Pyrrolo[4,3,2-de]quinolin-2(1H)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis. J.Med.Chem., 62, 2019
9EO0	Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 分子名称: Programmed cell death 1 ligand 1, SULFATE ION, ~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide 著者 Plewka, J, Hec, A, Sitar, T, Holak, T. 登録日 2024-03-14 公開日 2024-06-19 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Nonsymmetrically Substituted 1,1′-Biphenyl-Based Small Molecule Inhibitors of the PD-1/PD-L1 Interaction Acs Med.Chem.Lett., 2024
5FDO	Mcl-1 complexed with small molecule inhibitor 分子名称: 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 著者 Zhao, B. 登録日 2015-12-16 公開日 2016-03-02 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods. J.Med.Chem., 59, 2016
5FC4	Mcl-1 complexed with small molecule inhibitor 分子名称: 2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol, 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 著者 Zhao, B. 登録日 2015-12-14 公開日 2016-03-02 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods. J.Med.Chem., 59, 2016
5FDR	Mcl-1 complexed with small molecule inhibitor 分子名称: 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 著者 Zhao, B. 登録日 2015-12-16 公開日 2016-03-02 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods. J.Med.Chem., 59, 2016
6SOD	Fragment N14056a in complex with MAP kinase p38-alpha 分子名称: 1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 Nichols, C.E, De Nicola, G.F. 登録日 2019-08-29 公開日 2019-10-02 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.87 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
6SOV	Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha 分子名称: (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... 著者 Nichols, C.E, De Nicola, G.F. 登録日 2019-08-30 公開日 2019-10-02 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.31 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
6TFM	Frizzled8 CRD 分子名称: Frizzled-8 著者 Zhao, Y, Jones, E.Y. 登録日 2019-11-14 公開日 2020-03-04 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.343 Å) 主引用文献 Antiepileptic Drug Carbamazepine Binds to a Novel Pocket on the Wnt Receptor Frizzled-8. J.Med.Chem., 63, 2020
6C3N	Crystal structure of BCL6 BTB domain in complex with compound 7CC5 分子名称: B-cell lymphoma 6 protein, N-(2-phenylethyl)-N'-pyridin-3-ylthiourea 著者 Linhares, B, Cheng, H, Xue, F, Cierpicki, T. 登録日 2018-01-10 公開日 2019-01-16 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (2.53170586 Å) 主引用文献 Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design. J.Med.Chem., 61, 2018
6Z10	Crystal structure of a humanized (K18E, K269N) rat succinate receptor SUCNR1 (GPR91) in complex with a nanobody and antagonist 分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid, CHLORIDE ION, ... 著者 Haffke, M, Villard, F. 登録日 2020-05-11 公開日 2020-09-16 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.269 Å) 主引用文献 Discovery and Optimization of Novel SUCNR1 Inhibitors: Design of Zwitterionic Derivatives with a Salt Bridge for the Improvement of Oral Exposure. J.Med.Chem., 63, 2020
6P5P	Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent 分子名称: 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2 著者 Hoffman, I.D, Skene, R.J. 登録日 2019-05-30 公開日 2020-01-15 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (3.3 Å) 主引用文献 Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent. J.Med.Chem., 63, 2020
6P5M	Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent 分子名称: 6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2 著者 Hoffman, I.D, Skene, R.J. 登録日 2019-05-30 公開日 2020-01-15 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (2.65 Å) 主引用文献 Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent. J.Med.Chem., 63, 2020
6PN5	Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine 分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ACETATE ION, ... 著者 Li, H, Poulos, T.L. 登録日 2019-07-02 公開日 2020-04-29 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.699 Å) 主引用文献 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate. J.Med.Chem., 63, 2020

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