5KOQ
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![BU of 5koq by Molmil](/molmil-images/mine/5koq) | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | 登録日 | 2016-07-01 | 公開日 | 2016-11-02 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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4YND
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![BU of 4ynd by Molmil](/molmil-images/mine/4ynd) | The Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2 | 分子名称: | N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide, N-lysine methyltransferase SMYD2, S-ADENOSYLMETHIONINE, ... | 著者 | Sweis, R.F, Wang, Z, Algire, M, Arrowsmith, C.H, Brown, P.J, Chiang, G.C, Guo, J, Jakob, C.G, Kennedy, S, Li, F, Soni, N.B, Vedadi, M, Pappano, W.N. | 登録日 | 2015-03-09 | 公開日 | 2015-05-20 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | 主引用文献 | Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2. Acs Med.Chem.Lett., 6, 2015
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4YPS
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![BU of 4yps by Molmil](/molmil-images/mine/4yps) | (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors | 分子名称: | 4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile, High affinity nerve growth factor receptor, SULFATE ION | 著者 | Kreusch, A, Rucker, P, Molteni, V, Loren, J. | 登録日 | 2015-03-13 | 公開日 | 2015-06-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.1012 Å) | 主引用文献 | (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-TRK Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5LVQ
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![BU of 5lvq by Molmil](/molmil-images/mine/5lvq) | Crystal structure of human PCAF bromodomain in complex with compound-D (CPD-D), N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Histone acetyltransferase KAT2B, ... | 著者 | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2016-09-14 | 公開日 | 2016-10-26 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening. ACS Med Chem Lett, 7, 2016
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5KOS
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![BU of 5kos by Molmil](/molmil-images/mine/5kos) | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | 登録日 | 2016-07-01 | 公開日 | 2016-11-16 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor. Acs Med.Chem.Lett., 7, 2016
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4WEK
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![BU of 4wek by Molmil](/molmil-images/mine/4wek) | Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted vinyl monocarbam | 分子名称: | (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid, Penicillin-binding protein 3 | 著者 | Ferguson, A.D. | 登録日 | 2014-09-10 | 公開日 | 2015-04-22 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3. Acs Med.Chem.Lett., 6, 2015
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4YO6
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![BU of 4yo6 by Molmil](/molmil-images/mine/4yo6) | Irak4-inhibitor co-structure | 分子名称: | Interleukin-1 receptor-associated kinase 4, N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | 著者 | Fischmann, T.O. | 登録日 | 2015-03-11 | 公開日 | 2015-05-20 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation. Acs Med.Chem.Lett., 6, 2015
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1GO6
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![BU of 1go6 by Molmil](/molmil-images/mine/1go6) | Balhimycin in complex with Lys-D-ala-D-ala | 分子名称: | (2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol, (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | 著者 | Lehmann, C, Bunkoczi, G, Vertesy, L, Sheldrick, G.M. | 登録日 | 2001-10-19 | 公開日 | 2002-06-13 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (0.98 Å) | 主引用文献 | Structures of Glycopeptide Antibiotics with Peptides that Model Bacterial Cell-Wall Precursors J.Mol.Biol., 318, 2002
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4YP8
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![BU of 4yp8 by Molmil](/molmil-images/mine/4yp8) | Irak4-inhibitor co-structure | 分子名称: | Interleukin-1 receptor-associated kinase 4, N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | 著者 | Fischmann, T.O. | 登録日 | 2015-03-12 | 公開日 | 2015-05-20 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.641 Å) | 主引用文献 | Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation. Acs Med.Chem.Lett., 6, 2015
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5MEV
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![BU of 5mev by Molmil](/molmil-images/mine/5mev) | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | 分子名称: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ... | 著者 | Hargreaves, D. | 登録日 | 2016-11-16 | 公開日 | 2017-01-18 | 最終更新日 | 2017-03-08 | 実験手法 | X-RAY DIFFRACTION (2.94 Å) | 主引用文献 | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors Acs Med.Chem.Lett., 8, 2017
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5MIJ
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![BU of 5mij by Molmil](/molmil-images/mine/5mij) | X-ray structure of carboplatin-encapsulated horse spleen apoferritin | 分子名称: | CADMIUM ION, CHLORIDE ION, Ferritin light chain, ... | 著者 | Pontillo, N, Ferraro, G, Helliwell, J.R, Merlino, A. | 登録日 | 2016-11-28 | 公開日 | 2017-03-15 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | X-ray Structure of the Carboplatin-Loaded Apo-Ferritin Nanocage. ACS Med Chem Lett, 8, 2017
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5I8G
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![BU of 5i8g by Molmil](/molmil-images/mine/5i8g) | CBP in complex with Cpd637 ((R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | 分子名称: | (4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | 著者 | Murray, J.M. | 登録日 | 2016-02-18 | 公開日 | 2016-04-20 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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2B8J
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![BU of 2b8j by Molmil](/molmil-images/mine/2b8j) | Crystal structure of AphA class B acid phosphatase/phosphotransferase ternary complex with adenosine and phosphate at 2 A resolution | 分子名称: | ADENOSINE, GOLD 3+ ION, GOLD ION, ... | 著者 | Calderone, V, Forleo, C, Benvenuti, M, Thaller, M.C, Rossolini, G.M, Mangani, S. | 登録日 | 2005-10-07 | 公開日 | 2005-11-29 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.033 Å) | 主引用文献 | A structure-based proposal for the catalytic mechanism of the bacterial acid phosphatase AphA belonging to the DDDD superfamily of phosphohydrolases J.Mol.Biol., 355, 2006
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4ZJI
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![BU of 4zji by Molmil](/molmil-images/mine/4zji) | |
5L0K
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![BU of 5l0k by Molmil](/molmil-images/mine/5l0k) | Crystal Structure of Autotaxin and Compound PF-8380 | 分子名称: | (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Durbin, J.D. | 登録日 | 2016-07-27 | 公開日 | 2016-08-10 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | 主引用文献 | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design. Acs Med.Chem.Lett., 7, 2016
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5L0B
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![BU of 5l0b by Molmil](/molmil-images/mine/5l0b) | Crystal Structure of Autotaxin and Compound 1 | 分子名称: | 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | 著者 | Durbin, J.D. | 登録日 | 2016-07-27 | 公開日 | 2016-08-10 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design. Acs Med.Chem.Lett., 7, 2016
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4YNE
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![BU of 4yne by Molmil](/molmil-images/mine/4yne) | (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors | 分子名称: | 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine, GLYCEROL, High affinity nerve growth factor receptor, ... | 著者 | Kreusch, A, Rucker, P, Molteni, V, Loren, J. | 登録日 | 2015-03-09 | 公開日 | 2015-06-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.0229 Å) | 主引用文献 | (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-TRK Inhibitors. Acs Med.Chem.Lett., 6, 2015
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1HHU
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![BU of 1hhu by Molmil](/molmil-images/mine/1hhu) | Balhimycin in complex with D-Ala-D-Ala | 分子名称: | (2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol, (4S)-2-METHYL-2,4-PENTANEDIOL, BALHIMYCIN, ... | 著者 | Lehmann, C, Bunkoczi, G, Sheldrick, G.M, Vertessy, L. | 登録日 | 2000-12-28 | 公開日 | 2003-09-05 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (0.89 Å) | 主引用文献 | Structures of Glycopeptide Antibiotics with Peptides that Model Bacterial Cell-Wall Precursors J.Mol.Biol., 318, 2002
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5LVR
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![BU of 5lvr by Molmil](/molmil-images/mine/5lvr) | Crystal structure of human PCAF bromodomain in complex with compound-E (CPD-E) | 分子名称: | 1,2-ETHANEDIOL, 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, ... | 著者 | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2016-09-14 | 公開日 | 2016-10-26 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening. ACS Med Chem Lett, 7, 2016
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5KU9
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![BU of 5ku9 by Molmil](/molmil-images/mine/5ku9) | Crystal structure of MCL1 with compound 1 | 分子名称: | (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide, Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION | 著者 | Ferguson, A.D. | 登録日 | 2016-07-13 | 公開日 | 2017-01-11 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors. ACS Med Chem Lett, 8, 2017
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5KX5
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![BU of 5kx5 by Molmil](/molmil-images/mine/5kx5) | Crystal structure of tubulin-stathmin-TTL-Compound 11 complex | 分子名称: | (2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[[(2~{S},3~{S})-2-[[(2~{R})-1,2-dimethylpyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]-methyl-amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-aminophenyl)-2-methyl-pentanoic acid, ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, ... | 著者 | Parris, K. | 登録日 | 2016-07-20 | 公開日 | 2016-12-28 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Design, Synthesis, and Cytotoxic Evaluation of Novel Tubulysin Analogues as ADC Payloads. ACS Med Chem Lett, 7, 2016
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5KYK
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![BU of 5kyk by Molmil](/molmil-images/mine/5kyk) | Covalent GTP-competitive inhibitors of KRAS G12C: Guanosine bisphosphonate Analogs | 分子名称: | 5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine, GTPase KRas | 著者 | Xiong, Y, Lu, J, Hunter, J, Li, L, Scott, D, Manandhar, A, Gondi, S, Westover, K.D, Gray, N.S. | 登録日 | 2016-07-21 | 公開日 | 2017-04-12 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.702 Å) | 主引用文献 | Covalent Guanosine Mimetic Inhibitors of G12C KRAS. ACS Med Chem Lett, 8, 2017
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1YA7
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![BU of 1ya7 by Molmil](/molmil-images/mine/1ya7) | Implications for interactions of proteasome with PAN and PA700 from the 1.9 A structure of a proteasome-11S activator complex | 分子名称: | GLYCEROL, Proteasome alpha subunit, Proteasome beta subunit, ... | 著者 | Forster, A, Masters, E.I, Whitby, F.G, Robinson, H, Hill, C.P. | 登録日 | 2004-12-17 | 公開日 | 2005-07-26 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | The 1.9 A structure of a proteasome-11S activator complex and implications for proteasome-PAN/PA700 interactions. Mol.Cell, 18, 2005
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4Y30
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![BU of 4y30 by Molmil](/molmil-images/mine/4y30) | Crystal structure of human protein arginine methyltransferase PRMT6 bound to SAH and EPZ020411 | 分子名称: | GLYCEROL, MAGNESIUM ION, N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine, ... | 著者 | Swinger, K.K, Boriack-Sjodin, P.A. | 登録日 | 2015-02-10 | 公開日 | 2015-04-22 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Aryl Pyrazoles as Potent Inhibitors of Arginine Methyltransferases: Identification of the First PRMT6 Tool Compound. Acs Med.Chem.Lett., 6, 2015
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5L0E
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![BU of 5l0e by Molmil](/molmil-images/mine/5l0e) | Crystal Structure of Autotaxin and Compound 1 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one, CHLORIDE ION, ... | 著者 | Durbin, J.D. | 登録日 | 2016-07-27 | 公開日 | 2016-08-10 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (3.06 Å) | 主引用文献 | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design. Acs Med.Chem.Lett., 7, 2016
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