7LKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lky by Molmil](/molmil-images/mine/7lky) | |
5EH7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5eh7 by Molmil](/molmil-images/mine/5eh7) | human carbonic anhydrase II in complex with ligand | 分子名称: | 5-[[3,4-bis(chloranyl)phenoxy]methyl]-1~{H}-1,2,3,4-tetrazole, Carbonic anhydrase 2, FORMIC ACID, ... | 著者 | Ren, B. | 登録日 | 2015-10-28 | 公開日 | 2016-03-09 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.425 Å) | 主引用文献 | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
|
|
7LP0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lp0 by Molmil](/molmil-images/mine/7lp0) | |
5EH5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5eh5 by Molmil](/molmil-images/mine/5eh5) | human carbonic anhydrase II in complex with ligand | 分子名称: | 1.7.6 4-methylpyrimidine-2-sulfonamide, Carbonic anhydrase 2, FORMIC ACID, ... | 著者 | Ren, B. | 登録日 | 2015-10-28 | 公開日 | 2016-03-09 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.207 Å) | 主引用文献 | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
|
|
5EHV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ehv by Molmil](/molmil-images/mine/5ehv) | human carbonic anhydrase II in complex with ligand | 分子名称: | (~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid, Carbonic anhydrase 2, FORMIC ACID, ... | 著者 | Ren, B. | 登録日 | 2015-10-29 | 公開日 | 2016-03-09 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.208 Å) | 主引用文献 | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
|
|
7NXJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nxj by Molmil](/molmil-images/mine/7nxj) | Crystal structure of human Cdk13/Cyclin K in complex with the inhibitor THZ531 | 分子名称: | Cyclin-K, Cyclin-dependent kinase 13, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide | 著者 | Anand, K, Greifenberg, A.K, Kaltheuner, I.H, Geyer, M. | 登録日 | 2021-03-18 | 公開日 | 2021-05-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma. Eur.J.Med.Chem., 221, 2021
|
|
5FED
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fed by Molmil](/molmil-images/mine/5fed) | EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor. | 分子名称: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | 著者 | DiDonato, M, Spraggon, G. | 登録日 | 2015-12-16 | 公開日 | 2016-07-27 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.651 Å) | 主引用文献 | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J.Med.Chem., 59, 2016
|
|
7LMO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lmo by Molmil](/molmil-images/mine/7lmo) | Structure of full-length human lambda-6A light chain JTO in complex with stabilizer 34 [3-(2-(7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl)ethyl)-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione] | 分子名称: | (5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione, JTO light chain, PHOSPHATE ION | 著者 | Yan, N.L, Wilson, I.A, Kelly, J.W. | 登録日 | 2021-02-05 | 公開日 | 2021-05-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Discovery of Potent Coumarin-Based Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains Using Structure-Based Design. J.Med.Chem., 64, 2021
|
|
7LMN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lmn by Molmil](/molmil-images/mine/7lmn) | |
7LMR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lmr by Molmil](/molmil-images/mine/7lmr) | |
7LMP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lmp by Molmil](/molmil-images/mine/7lmp) | Structure of full-length human lambda-6A light chain JTO in complex with stabilizer 36 [3-(2-(7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl)ethyl)-8-(1H-imidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione] | 分子名称: | 3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione, JTO light chain, PHOSPHATE ION | 著者 | Yan, N.L, Wilson, I.A, Kelly, J.W. | 登録日 | 2021-02-05 | 公開日 | 2021-05-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Discovery of Potent Coumarin-Based Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains Using Structure-Based Design. J.Med.Chem., 64, 2021
|
|
7LMQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lmq by Molmil](/molmil-images/mine/7lmq) | |
6QG4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qg4 by Molmil](/molmil-images/mine/6qg4) | |
6Q37
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6q37 by Molmil](/molmil-images/mine/6q37) | Complex of Arginase 2 with Example 23 | 分子名称: | 1,2-ETHANEDIOL, 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide, Arginase-2, ... | 著者 | Podjarny, A.D, Van Zandt, M.C, Cousido-Siah, A. | 登録日 | 2018-12-03 | 公開日 | 2019-08-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.211 Å) | 主引用文献 | Discovery ofN-Substituted 3-Amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic Acids as Highly Potent Third-Generation Inhibitors of Human Arginase I and II. J.Med.Chem., 62, 2019
|
|
5IWC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iwc by Molmil](/molmil-images/mine/5iwc) | Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 3 [4-(3-([1,1'-Biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid] | 分子名称: | 4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid, O-phosphoserine sulfhydrylase, PYRIDOXAL-5'-PHOSPHATE | 著者 | Schnell, R, Maric, S, Lindqvist, Y, Schneider, G. | 登録日 | 2016-03-22 | 公開日 | 2016-08-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis. J.Med.Chem., 59, 2016
|
|
7L9K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l9k by Molmil](/molmil-images/mine/7l9k) | Crystal structure of the second bromodomain (BD2) of human BRD2 bound to LRRK2-IN-1 | 分子名称: | 1,4-BUTANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 2 | 著者 | Karim, M.R, Bikowitz, M.J, Schonbrunn, E. | 登録日 | 2021-01-04 | 公開日 | 2021-07-07 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
|
|
6QHO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qho by Molmil](/molmil-images/mine/6qho) | |
5EH8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5eh8 by Molmil](/molmil-images/mine/5eh8) | human carbonic anhydrase II in complex with ligand | 分子名称: | (~{E})-3-(4-methoxyphenyl)but-2-enoic acid, Carbonic anhydrase 2, FORMIC ACID, ... | 著者 | Ren, B. | 登録日 | 2015-10-28 | 公開日 | 2016-03-09 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.381 Å) | 主引用文献 | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
|
|
7LZ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lz7 by Molmil](/molmil-images/mine/7lz7) | Tubulin-RB3_SLD-TTL in complex with compound 5k | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | 著者 | White, S.W, Yun, M. | 登録日 | 2021-03-09 | 公開日 | 2021-09-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | X-ray Crystallography-Guided Design, Antitumor Efficacy, and QSAR Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone as a Potent Tubulin Polymerization Inhibitor. J.Med.Chem., 64, 2021
|
|
7LZ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lz8 by Molmil](/molmil-images/mine/7lz8) | Tubulin-RB3_SLD-TTL in complex with compound 5t | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | 著者 | White, S.W, Yun, M. | 登録日 | 2021-03-09 | 公開日 | 2021-09-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.92 Å) | 主引用文献 | X-ray Crystallography-Guided Design, Antitumor Efficacy, and QSAR Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone as a Potent Tubulin Polymerization Inhibitor. J.Med.Chem., 64, 2021
|
|
6QHR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qhr by Molmil](/molmil-images/mine/6qhr) | Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1m | 分子名称: | 1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | 著者 | Wolle, P, Mueller, M.P, Rauh, D. | 登録日 | 2019-01-17 | 公開日 | 2019-05-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | 主引用文献 | Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7). J.Med.Chem., 62, 2019
|
|
5EHW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ehw by Molmil](/molmil-images/mine/5ehw) | human carbonic anhydrase II in complex with ligand | 分子名称: | (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid, Carbonic anhydrase 2, FORMIC ACID, ... | 著者 | Ren, B. | 登録日 | 2015-10-29 | 公開日 | 2016-03-09 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.392 Å) | 主引用文献 | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
|
|
7MS7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ms7 by Molmil](/molmil-images/mine/7ms7) | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with (5-((4-(4-chlorophenyl)piperidin-1-yl)sulfonyl)picolinoyl)glycine | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, N-{5-[4-(4-chlorophenyl)piperidine-1-sulfonyl]pyridine-2-carbonyl}glycine, ... | 著者 | Mann, M.K, Zepeda-Velazquez, C.A, Alvarez, H.G, Dong, A, Kiyota, T, Aman, A, Arrowsmith, C.H, Al-Awar, R, Harding, R.J, Schapira, M. | 登録日 | 2021-05-10 | 公開日 | 2021-06-09 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Structure-Activity Relationship of USP5 Inhibitors. J.Med.Chem., 64, 2021
|
|
7MS5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ms5 by Molmil](/molmil-images/mine/7ms5) | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 4-(4-(4-(3,4-difluoro-phenyl)-piperidin-1-ylsulfonyl)-phenyl)-4-oxo-butanoic acid | 分子名称: | 1,2-ETHANEDIOL, 4-{4-[4-(3,4-difluorophenyl)piperidine-1-sulfonyl]phenyl}-4-oxobutanoic acid, CALCIUM ION, ... | 著者 | Mann, M.K, Zepeda-Velazquez, C.A, Alvarez, H.G, Dong, A, Kiyota, T, Aman, A, Arrowsmith, C.H, Al-Awar, R, Harding, R.J, Schapira, M, Structural Genomics Consortium (SGC) | 登録日 | 2021-05-10 | 公開日 | 2021-06-09 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Structure-Activity Relationship of USP5 Inhibitors. J.Med.Chem., 64, 2021
|
|
7MS6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ms6 by Molmil](/molmil-images/mine/7ms6) | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with (2-fluoro-4-((4-phenylpiperidin-1-yl)sulfonyl)benzoyl)glycine | 分子名称: | 1,2-ETHANEDIOL, N-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine, SULFATE ION, ... | 著者 | Mann, M.K, Zepeda-Velazquez, C.A, Alvarez, H.G, Dong, A, Kiyota, T, Aman, A, Arrowsmith, C.H, Al-Awar, R, Harding, R.J, Schapira, M. | 登録日 | 2021-05-10 | 公開日 | 2021-06-09 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structure-Activity Relationship of USP5 Inhibitors. J.Med.Chem., 64, 2021
|
|