8FGT
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![BU of 8fgt by Molmil](/molmil-images/mine/8fgt) | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(2,3-difluoro-5-(2-(4-methylpiperazin-1-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2022-12-12 | 公開日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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8FGU
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![BU of 8fgu by Molmil](/molmil-images/mine/8fgu) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(difluoromethyl)-6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2022-12-12 | 公開日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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8FGP
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![BU of 8fgp by Molmil](/molmil-images/mine/8fgp) | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methoxypyridin-2-amine | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2022-12-12 | 公開日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem., 66, 2023
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3W4K
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![BU of 3w4k by Molmil](/molmil-images/mine/3w4k) | Crystal Structure of human DAAO in complex with coumpound 13 | 分子名称: | 3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one, D-amino-acid oxidase, FLAVIN-ADENINE DINUCLEOTIDE | 著者 | Hondo, T, Warizaya, M, Niimi, T, Namatame, I, Yamaguchi, T, Nakanishi, K, Hamajima, T, Harada, K, Sakashita, H, Matsumoto, Y, Orita, M, Watanabe, T, Takeuchi, M. | 登録日 | 2013-01-09 | 公開日 | 2013-05-29 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.86 Å) | 主引用文献 | 4-Hydroxypyridazin-3(2H)-one Derivatives as Novel d-Amino Acid Oxidase Inhibitors. J.Med.Chem., 56, 2013
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3W4J
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![BU of 3w4j by Molmil](/molmil-images/mine/3w4j) | Crystal Structure of human DAAO in complex with coumpound 12 | 分子名称: | 3-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one, D-amino-acid oxidase, FLAVIN-ADENINE DINUCLEOTIDE | 著者 | Hondo, T, Warizaya, M, Niimi, T, Namatame, I, Yamaguchi, T, Nakanishi, K, Hamajima, T, Harada, K, Sakashita, H, Matsumoto, Y, Orita, M, Watanabe, T, Takeuchi, M. | 登録日 | 2013-01-09 | 公開日 | 2013-05-29 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | 4-Hydroxypyridazin-3(2H)-one Derivatives as Novel d-Amino Acid Oxidase Inhibitors. J.Med.Chem., 56, 2013
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3W4I
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![BU of 3w4i by Molmil](/molmil-images/mine/3w4i) | Crystal Structure of human DAAO in complex with coumpound 8 | 分子名称: | D-amino-acid oxidase, FLAVIN-ADENINE DINUCLEOTIDE, pyridine-2,3-diol | 著者 | Hondo, T, Warizaya, M, Niimi, T, Namatame, I, Yamaguchi, T, Nakanishi, K, Hamajima, T, Harada, K, Sakashita, H, Matsumoto, Y, Orita, M, Watanabe, T, Takeuchi, M. | 登録日 | 2013-01-09 | 公開日 | 2013-05-29 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | 4-Hydroxypyridazin-3(2H)-one Derivatives as Novel d-Amino Acid Oxidase Inhibitors. J.Med.Chem., 56, 2013
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6UVC
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![BU of 6uvc by Molmil](/molmil-images/mine/6uvc) | Crystal structure of BCL-XL bound to compound 8: (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | 分子名称: | (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | 著者 | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | 登録日 | 2019-11-02 | 公開日 | 2021-05-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2. J.Med.Chem., 64, 2021
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6UVD
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![BU of 6uvd by Molmil](/molmil-images/mine/6uvd) | Crystal structure of BCL-XL bound to compound 2: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid | 分子名称: | (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | 著者 | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | 登録日 | 2019-11-02 | 公開日 | 2021-05-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2. J.Med.Chem., 64, 2021
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6UVG
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![BU of 6uvg by Molmil](/molmil-images/mine/6uvg) | Crystal structure of BCL-XL bound to compound 13: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid | 分子名称: | (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | 著者 | Roy, M.J, Lessene, G, Czabotar, P.E. | 登録日 | 2019-11-02 | 公開日 | 2021-05-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2. J.Med.Chem., 64, 2021
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6YPW
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![BU of 6ypw by Molmil](/molmil-images/mine/6ypw) | Crystal structure for the complex of human carbonic anhydrase II and 4-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide | 分子名称: | 4-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methoxy]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | 著者 | Angeli, A, Ferraroni, M. | 登録日 | 2020-04-16 | 公開日 | 2021-04-28 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Mechanisms of the Antiproliferative and Antitumor Activity of Novel Telomerase-Carbonic Anhydrase Dual-Hybrid Inhibitors. J.Med.Chem., 64, 2021
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6XOG
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![BU of 6xog by Molmil](/molmil-images/mine/6xog) | Structure of SUMO1-ML786519 adduct bound to SAE | 分子名称: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | 著者 | Sintchak, M, Lane, W, Bump, N. | 登録日 | 2020-07-07 | 公開日 | 2021-03-10 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6XOH
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![BU of 6xoh by Molmil](/molmil-images/mine/6xoh) | Structure of SUMO1-ML00789344 adduct bound to SAE | 分子名称: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | 著者 | Sintchak, M, Lane, W, Bump, N. | 登録日 | 2020-07-07 | 公開日 | 2021-03-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.226 Å) | 主引用文献 | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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6XOI
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![BU of 6xoi by Molmil](/molmil-images/mine/6xoi) | Structure of SUMO1-ML00752641 adduct bound to SAE | 分子名称: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | 著者 | Sintchak, M, Lane, W, Bump, N. | 登録日 | 2020-07-07 | 公開日 | 2021-03-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer. J.Med.Chem., 64, 2021
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8QFZ
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![BU of 8qfz by Molmil](/molmil-images/mine/8qfz) | TSLP-Bicycle complex | 分子名称: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, CYS-HIS-TRP-LEU-GLU-ASN-CYS-TRP-ARG-GLY-PHE-CYS, Thymic stromal lymphopoietin | 著者 | Petersen, J. | 登録日 | 2023-09-05 | 公開日 | 2024-02-07 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Discovery and Characterization of a Bicyclic Peptide (Bicycle) Binder to Thymic Stromal Lymphopoietin. J.Med.Chem., 67, 2024
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6Z45
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![BU of 6z45 by Molmil](/molmil-images/mine/6z45) | CDK9-Cyclin-T1 complex bound by compound 24 | 分子名称: | (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cyclin-T1, ... | 著者 | Ferguson, A, Collie, G.W. | 登録日 | 2020-05-22 | 公開日 | 2020-12-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (3.37 Å) | 主引用文献 | Discovery of AZD4573, a Potent and Selective Inhibitor of CDK9 That Enables Short Duration of Target Engagement for the Treatment of Hematological Malignancies. J.Med.Chem., 63, 2020
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6YE1
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![BU of 6ye1 by Molmil](/molmil-images/mine/6ye1) | Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A894 (compound 2n in publication) in the closed form (crystal form IV) | 分子名称: | 5'-nucleotidase, ZINC ION, [(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid | 著者 | Scaletti, E, Strater, N. | 登録日 | 2020-03-23 | 公開日 | 2021-01-20 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | 主引用文献 | Discovery of Potent and Selective Methylenephosphonic Acid CD73 Inhibitors. J.Med.Chem., 64, 2021
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7U9S
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![BU of 7u9s by Molmil](/molmil-images/mine/7u9s) | |
7U9U
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![BU of 7u9u by Molmil](/molmil-images/mine/7u9u) | Crystal structure of human D-amino acid oxidase in complex with inhibitor | 分子名称: | (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile, BENZOIC ACID, D-amino-acid oxidase, ... | 著者 | Skene, R.J, Bell, J.A. | 登録日 | 2022-03-11 | 公開日 | 2022-06-08 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform. J.Med.Chem., 65, 2022
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7ATM
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![BU of 7atm by Molmil](/molmil-images/mine/7atm) | Structure of P. aeruginosa PBP3 in complex with a phenyl boronic acid (Compound 1) | 分子名称: | (3-(1H-tetrazol-5-yl)phenyl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Newman, H, Bellini, B, Dowson, C.G. | 登録日 | 2020-10-30 | 公開日 | 2021-08-11 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.582 Å) | 主引用文献 | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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7ATO
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![BU of 7ato by Molmil](/molmil-images/mine/7ato) | Structure of P. aeruginosa PBP3 in complex with an aryl boronic acid (Compound 2) | 分子名称: | (5-methyl-1H-indazol-6-yl)boronic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Newman, H, Bellini, B, Dowson, C.G. | 登録日 | 2020-10-30 | 公開日 | 2021-08-11 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.587 Å) | 主引用文献 | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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7AU0
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![BU of 7au0 by Molmil](/molmil-images/mine/7au0) | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 7) | 分子名称: | Peptidoglycan D,D-transpeptidase FtsI, methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate | 著者 | Newman, H, Bellini, B, Dowson, C.G. | 登録日 | 2020-11-02 | 公開日 | 2021-08-11 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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7ATX
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![BU of 7atx by Molmil](/molmil-images/mine/7atx) | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 4) | 分子名称: | 4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one, Peptidoglycan D,D-transpeptidase FtsI | 著者 | Newman, H, Bellini, B, Dowson, C.G. | 登録日 | 2020-11-01 | 公開日 | 2021-08-11 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.795 Å) | 主引用文献 | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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7AU8
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![BU of 7au8 by Molmil](/molmil-images/mine/7au8) | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 13) | 分子名称: | 2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, Peptidoglycan D,D-transpeptidase FtsI | 著者 | Newman, H, Bellini, B, Dowson, C.G. | 登録日 | 2020-11-02 | 公開日 | 2021-08-11 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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7AU9
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![BU of 7au9 by Molmil](/molmil-images/mine/7au9) | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 14) | 分子名称: | GLYCEROL, N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide, Peptidoglycan D,D-transpeptidase FtsI | 著者 | Newman, H, Bellini, B, Dowson, C.G. | 登録日 | 2020-11-02 | 公開日 | 2021-08-11 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.137 Å) | 主引用文献 | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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7ATW
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![BU of 7atw by Molmil](/molmil-images/mine/7atw) | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 3) | 分子名称: | 1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI | 著者 | Newman, H, Bellini, B, Dowson, C.G. | 登録日 | 2020-11-01 | 公開日 | 2021-08-11 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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