6DD1
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6DD0
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7BM4
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![BU of 7bm4 by Molmil](/molmil-images/mine/7bm4) | Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulphamoylphenyl)selenourea | 分子名称: | 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea, 2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, ... | 著者 | Ferraroni, M, Angeli, A, Supuran, C.T. | 登録日 | 2021-01-19 | 公開日 | 2022-03-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
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7CID
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![BU of 7cid by Molmil](/molmil-images/mine/7cid) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | 1-[3-(4-chlorophenyl)propyl]imidazole, DIMETHYL SULFOXIDE, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | 著者 | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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7CI4
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![BU of 7ci4 by Molmil](/molmil-images/mine/7ci4) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | (2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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7CIC
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![BU of 7cic by Molmil](/molmil-images/mine/7cic) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | 2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | 著者 | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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7CI9
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![BU of 7ci9 by Molmil](/molmil-images/mine/7ci9) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | 1,2-ETHANEDIOL, 2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol, PHOSPHATE ION, ... | 著者 | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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7CI5
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![BU of 7ci5 by Molmil](/molmil-images/mine/7ci5) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | (3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | 著者 | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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5A92
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![BU of 5a92 by Molmil](/molmil-images/mine/5a92) | 15K X-ray structure with Cefotaxime: Exploring the Mechanism of beta- Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | 分子名称: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | 著者 | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | 登録日 | 2015-07-17 | 公開日 | 2015-12-16 | 最終更新日 | 2018-10-03 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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7CIB
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![BU of 7cib by Molmil](/molmil-images/mine/7cib) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | 2-oxidanyl-4-phenyl-benzoic acid, DIMETHYL SULFOXIDE, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | 著者 | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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4UH1
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![BU of 4uh1 by Molmil](/molmil-images/mine/4uh1) | Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3- yl)-N1,N2-dimethylethane-1,2-diamine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2015-03-23 | 公開日 | 2015-07-15 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem., 58, 2015
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4UH2
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![BU of 4uh2 by Molmil](/molmil-images/mine/4uh2) | Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(trifluoromethyl)phenyl)-N1,N2-dimethylethane-1,2-diamine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(TRIFLUOROMETHYL)PHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2015-03-23 | 公開日 | 2015-07-15 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.991 Å) | 主引用文献 | 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem., 58, 2015
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7CI7
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![BU of 7ci7 by Molmil](/molmil-images/mine/7ci7) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | (2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | 著者 | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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7CI8
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![BU of 7ci8 by Molmil](/molmil-images/mine/7ci8) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | (1S)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol, MAGNESIUM ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | 著者 | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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7CIE
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![BU of 7cie by Molmil](/molmil-images/mine/7cie) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | (2R)-2-azanyl-3-oxidanyl-N-[3-(trifluoromethyloxy)phenyl]propanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | 著者 | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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7CI6
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![BU of 7ci6 by Molmil](/molmil-images/mine/7ci6) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | (1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | 著者 | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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7CIA
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![BU of 7cia by Molmil](/molmil-images/mine/7cia) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | 4-HYDROXY-BENZOIC ACID METHYL ESTER, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | 著者 | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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4UGZ
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![BU of 4ugz by Molmil](/molmil-images/mine/4ugz) | Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1, N2-dimethylethane-1,2-diamine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1,N2-dimethylethane-1,2-diamine, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2015-03-23 | 公開日 | 2015-07-15 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.076 Å) | 主引用文献 | 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem., 58, 2015
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4UH0
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![BU of 4uh0 by Molmil](/molmil-images/mine/4uh0) | Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(6-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-2- yl)-N1,N2-dimethylethane-1,2-diamine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N'-[6-[2-(6-AZANYL-4-METHYL-PYRIDIN-2-YL)ETHYL]PYRIDIN-2-YL]-N,N'-DIMETHYL-ETHANE-1,2-DIAMINE, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2015-03-23 | 公開日 | 2015-07-15 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.039 Å) | 主引用文献 | 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem., 58, 2015
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4UH4
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![BU of 4uh4 by Molmil](/molmil-images/mine/4uh4) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile | 分子名称: | 3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2015-03-23 | 公開日 | 2015-07-15 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem., 58, 2015
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4UH3
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![BU of 4uh3 by Molmil](/molmil-images/mine/4uh3) | Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5- fluorophenyl)-N1,N2-dimethylethane-1,2-diamine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-FLUOROPHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2015-03-23 | 公開日 | 2015-07-15 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem., 58, 2015
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7CHT
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![BU of 7cht by Molmil](/molmil-images/mine/7cht) | Crystal structure of TTK kinase domain in complex with compound 30 | 分子名称: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK, MAGNESIUM ION | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Ko, E.H, Choi, H.G, Son, J.B, Kim, N.D. | 登録日 | 2020-07-06 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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7CHM
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![BU of 7chm by Molmil](/molmil-images/mine/7chm) | Crystal structure of TTK kinase domain in complex with compound 8 | 分子名称: | 4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | 登録日 | 2020-07-06 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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7CHN
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![BU of 7chn by Molmil](/molmil-images/mine/7chn) | Crystal structure of TTK kinase domain in complex with compound 9 | 分子名称: | 4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | 登録日 | 2020-07-06 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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7CLH
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![BU of 7clh by Molmil](/molmil-images/mine/7clh) | Crystal structure of TTK kinase domain in complex with compound 19 | 分子名称: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | 登録日 | 2020-07-21 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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