7LZS
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![BU of 7lzs by Molmil](/molmil-images/mine/7lzs) | Crystal structure of the BCL6 BTB domain in complex with OICR-11029 | 分子名称: | 3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | 著者 | Kuntz, D.A, Prive, G.G. | 登録日 | 2021-03-10 | 公開日 | 2022-03-16 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LZQ
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![BU of 7lzq by Molmil](/molmil-images/mine/7lzq) | Crystal structure of the BCL6 BTB domain in complex with OICR-4425 | 分子名称: | B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide | 著者 | Kuntz, D.A, Prive, G.G. | 登録日 | 2021-03-10 | 公開日 | 2022-08-17 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7V14
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![BU of 7v14 by Molmil](/molmil-images/mine/7v14) | Factor XIa in Complex with Compound 2h | 分子名称: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Cedervall, P, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.697 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V17
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![BU of 7v17 by Molmil](/molmil-images/mine/7v17) | Factor XIa in Complex with Compound 2k | 分子名称: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Milligan, C.M, Cedervall, P. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.522 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V13
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![BU of 7v13 by Molmil](/molmil-images/mine/7v13) | Factor XIa in Complex with Compound 2g | 分子名称: | 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Milligan, C.M, Cedervall, P. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.589 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V12
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![BU of 7v12 by Molmil](/molmil-images/mine/7v12) | Factor XIa in Complex with Compound 2f | 分子名称: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Spurlino, J, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.631 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V0Z
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![BU of 7v0z by Molmil](/molmil-images/mine/7v0z) | Factor XIa in Complex with Compound 2a | 分子名称: | Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | 著者 | Shaffer, P.L, Spurlino, J, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V16
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![BU of 7v16 by Molmil](/molmil-images/mine/7v16) | Factor XIa in Complex with Compound 2j | 分子名称: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.505 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V15
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![BU of 7v15 by Molmil](/molmil-images/mine/7v15) | Factor XIa in Complex with Compound 2i | 分子名称: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Cedervall, P, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.679 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V11
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![BU of 7v11 by Molmil](/molmil-images/mine/7v11) | Factor XIa in Complex with Compound 2e | 分子名称: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.472 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V10
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![BU of 7v10 by Molmil](/molmil-images/mine/7v10) | Factor XIa in Complex with Compound 2d | 分子名称: | CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | 著者 | Shaffer, P.L, Spurlino, J, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.798 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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2RA0
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![BU of 2ra0 by Molmil](/molmil-images/mine/2ra0) | X-ray Structure of FXa in complex with 7-fluoroindazole | 分子名称: | 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide, Coagulation factor X | 著者 | Abad, M.C. | 登録日 | 2007-09-14 | 公開日 | 2008-01-29 | 最終更新日 | 2021-10-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | 7-fluoroindazoles as potent and selective inhibitors of factor xa. J.Med.Chem., 51, 2008
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7EIL
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![BU of 7eil by Molmil](/molmil-images/mine/7eil) | BRD4-BD1 in complex with LT-909-110 | 分子名称: | Bromodomain-containing protein 4, N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide | 著者 | Zheng, W, Kong, B, Tang, W, Zhu, J, Chen, Y. | 登録日 | 2021-03-31 | 公開日 | 2022-04-06 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Discovery of 1-(5-(1H-benzo[d]imidazole-2-yl)-2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one derivatives as novel and potent bromodomain and extra-terminal (BET) inhibitors with anticancer efficacy Eur.J.Med.Chem., 227, 2022
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6CT1
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![BU of 6ct1 by Molmil](/molmil-images/mine/6ct1) | TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R7) derived from a Pyrobaculum aerophilum ribosomal protein (L39e) | 分子名称: | PaDBS1R7 | 著者 | Cardoso, M.H, Chan, L.Y, Candido, E.S, Torres, M.T, Oshiro, K.G.N, Silva, I.C, Goncalves, S, Buccini, D.F, Lu, T, Santos, N.C, de la Fuente-Nunez, C, Craik, D.J, Franco, O.L. | 登録日 | 2018-03-21 | 公開日 | 2019-09-25 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | An N-capping asparagine-lysine-proline (NKP) motif contributes to a hybrid flexible/stable multifunctional peptide scaffold Chem Sci, 13, 2022
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6CSZ
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![BU of 6csz by Molmil](/molmil-images/mine/6csz) | TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R3) derived from a Pyrobaculum aerophilum ribosomal protein (L39e) | 分子名称: | PaDBS1R3 | 著者 | Cardoso, M.H, Chan, L.Y, Candido, E.S, Torres, M.T, Oshiro, K.G.N, Silva, I.C, Goncalves, S, Buccini, D.F, Lu, T, Santos, N.C, de la Fuente-Nunez, C, Craik, D.J, Franco, O.L. | 登録日 | 2018-03-21 | 公開日 | 2019-09-25 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | An N-capping asparagine-lysine-proline (NKP) motif contributes to a hybrid flexible/stable multifunctional peptide scaffold Chem Sci, 13, 2022
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6CSK
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![BU of 6csk by Molmil](/molmil-images/mine/6csk) | TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R2) derived from a Pyrobaculum aerophilum ribosomal protein (L39e) | 分子名称: | PaDBS1R2 | 著者 | Cardoso, M.H, Chan, L.Y, Candido, E.S, Torres, M.T, Oshiro, K.G.N, Silva, I.C, Goncalves, S, Buccini, D.F, Lu, T, Santos, N.C, de la Fuente-Nunez, C, Craik, D.J, Franco, O.L. | 登録日 | 2018-03-20 | 公開日 | 2019-09-25 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | An N-capping asparagine-lysine-proline (NKP) motif contributes to a hybrid flexible/stable multifunctional peptide scaffold Chem Sci, 13, 2022
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8CZO
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![BU of 8czo by Molmil](/molmil-images/mine/8czo) | Cryo-EM structure of BCL10 CARD - MALT1 DD filament | 分子名称: | B-cell lymphoma/leukemia 10, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | 著者 | David, L, Wu, H. | 登録日 | 2022-05-25 | 公開日 | 2022-06-22 | 最終更新日 | 2022-08-17 | 実験手法 | ELECTRON MICROSCOPY (4.3 Å) | 主引用文献 | BCL10 Mutations Define Distinct Dependencies Guiding Precision Therapy for DLBCL. Cancer Discov, 12, 2022
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8CZD
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![BU of 8czd by Molmil](/molmil-images/mine/8czd) | Cryo-EM structure of BCL10 R58Q filament | 分子名称: | B-cell lymphoma/leukemia 10 | 著者 | David, L, Wu, H. | 登録日 | 2022-05-24 | 公開日 | 2022-06-22 | 最終更新日 | 2024-02-14 | 実験手法 | ELECTRON MICROSCOPY (4.6 Å) | 主引用文献 | BCL10 Mutations Define Distinct Dependencies Guiding Precision Therapy for DLBCL. Cancer Discov, 12, 2022
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5YA5
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![BU of 5ya5 by Molmil](/molmil-images/mine/5ya5) | CRYSTAL STRUCTURE OF c-MET IN COMPLEX WITH NOVEL INHIBITOR | 分子名称: | 2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole, Hepatocyte growth factor receptor | 著者 | Liu, Q, Xu, Y. | 登録日 | 2017-08-30 | 公開日 | 2018-07-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Discovery, optimization and biological evaluation for novel c-Met kinase inhibitors Eur J Med Chem, 143, 2018
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5ZIT
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![BU of 5zit by Molmil](/molmil-images/mine/5zit) | Crystal structure of human Enterovirus D68 RdRp in complex with NADPH | 分子名称: | DI(HYDROXYETHYL)ETHER, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, RdRp | 著者 | Wang, M.L, Li, L, Chen, Y.P, Jiang, H, Zhang, Y, Su, D. | 登録日 | 2018-03-17 | 公開日 | 2019-04-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (3.196 Å) | 主引用文献 | Structure of the enterovirus D68 RNA-dependent RNA polymerase in complex with NADPH implicates an inhibitor binding site in the RNA template tunnel. J.Struct.Biol., 2020
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5XVF
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![BU of 5xvf by Molmil](/molmil-images/mine/5xvf) | Crystal Structure of PAK4 in complex with inhibitor CZH062 | 分子名称: | 2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine, Serine/threonine-protein kinase PAK 4 | 著者 | Zhao, F, Li, H. | 登録日 | 2017-06-27 | 公開日 | 2018-02-07 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.655 Å) | 主引用文献 | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
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5XVA
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![BU of 5xva by Molmil](/molmil-images/mine/5xva) | Crystal Structure of PAK4 in complex with inhibitor CZH216 | 分子名称: | ETHANOL, Serine/threonine-protein kinase PAK 4, [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | 著者 | Zhao, F, Li, H. | 登録日 | 2017-06-27 | 公開日 | 2018-02-07 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.847 Å) | 主引用文献 | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
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5XVG
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![BU of 5xvg by Molmil](/molmil-images/mine/5xvg) | Crystal Structure of PAK4 in complex with inhibitor CZH226 | 分子名称: | 1,2-ETHANEDIOL, ETHANOL, Serine/threonine-protein kinase PAK 4, ... | 著者 | Zhao, F, Li, H. | 登録日 | 2017-06-27 | 公開日 | 2018-02-07 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
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3C27
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![BU of 3c27 by Molmil](/molmil-images/mine/3c27) | Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors | 分子名称: | Hirudin-3A, N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... | 著者 | Spurlino, J.C, McMillan, M, Lewandowski, F, Milligan, C. | 登録日 | 2008-01-24 | 公開日 | 2009-02-17 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.182 Å) | 主引用文献 | Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors To be Published
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2R2M
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![BU of 2r2m by Molmil](/molmil-images/mine/2r2m) | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors | 分子名称: | Hirudin-3A, N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... | 著者 | Spurlino, J. | 登録日 | 2007-08-27 | 公開日 | 2008-08-26 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors Bioorg.Med.Chem.Lett., 17, 2007
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