7YBP
 
 | | Crystal structure of FGFR4(V550L) kinase domain with 10z | | 分子名称: | Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide | | 著者 | Chen, X.J, Lin, Q.M, Chen, Y.H. | | 登録日 | 2022-06-29 | | 公開日 | 2022-11-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.243 Å) | | 主引用文献 | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
J.Med.Chem., 65, 2022
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7YBX
 | | Crystal structure of FGFR4(V550M) kinase domain with 10z | | 分子名称: | Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide | | 著者 | Chen, X.J, Lin, Q.M, Chen, Y.H. | | 登録日 | 2022-06-30 | | 公開日 | 2022-11-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.233 Å) | | 主引用文献 | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
J.Med.Chem., 65, 2022
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7Z28
 | | High-resolution crystal structure of ERAP1 with bound bestatin analogue inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Giastas, P, Papakyriakou, A, Stratikos, E, Vourloumis, D. | | 登録日 | 2022-02-26 | | 公開日 | 2022-07-27 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Discovery of Selective Nanomolar Inhibitors for Insulin-Regulated Aminopeptidase Based on alpha-Hydroxy-beta-amino Acid Derivatives of Bestatin.
J.Med.Chem., 65, 2022
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7EFX
 | | Crystal Structure of human PIN1 complexed with covalent inhibitor | | 分子名称: | 4-((5-bromofuran-2-yl)methyl)-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | 著者 | Liu, L, Li, J, Zhu, R, Pei, Y. | | 登録日 | 2021-03-23 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
J.Med.Chem., 65, 2022
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7EKV
 | | Crystal Structure of human Pin1 complexed with a covalent inhibitor | | 分子名称: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | 著者 | Liu, L, Li, J. | | 登録日 | 2021-04-06 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
J.Med.Chem., 65, 2022
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7EFJ
 | | Crystal Structure Analysis of human PIN1 | | 分子名称: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | 著者 | Liu, L, Li, J. | | 登録日 | 2021-03-21 | | 公開日 | 2022-02-16 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.992 Å) | | 主引用文献 | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
J.Med.Chem., 65, 2022
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4A50
 | | Crystal structure of human kinesin Eg5 in complex with 2-Amino-5-(3-methylphenyl)-5,5-diphenylpentanoic acid | | 分子名称: | (2R)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID, (2S)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | | 著者 | Kaan, H.Y.K, Kozielski, F. | | 登録日 | 2011-10-24 | | 公開日 | 2012-10-31 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Triphenylbutanamines: Kinesin Spindle Protein Inhibitors with in Vivo Antitumor Activity.
J.Med.Chem., 55, 2012
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1MU6
 | | Crystal Structure of Thrombin in Complex with L-378,622 | | 分子名称: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | 著者 | Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J. | | 登録日 | 2002-09-23 | | 公開日 | 2004-04-06 | | 最終更新日 | 2021-07-21 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
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4RCF
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 4-fluoroxanthene inhibitor 49 | | 分子名称: | (4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | | 著者 | Whittington, D.A, Long, A.M. | | 登録日 | 2014-09-15 | | 公開日 | 2014-12-24 | | 最終更新日 | 2017-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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7ZV5
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6YKK
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 15 | | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | 著者 | Pang, L, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2020-04-06 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.236 Å) | | 主引用文献 | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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6YKV
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11g | | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | 著者 | Pang, L, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2020-04-06 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | | 主引用文献 | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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7ZV7
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7ZV8
 | | Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 58 | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, OCTANOIC ACID (CAPRYLIC ACID), ... | | 著者 | Rahimova, R, Di Micco, S, Marquez, J.A. | | 登録日 | 2022-05-13 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.937 Å) | | 主引用文献 | Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2.
Eur.J.Med.Chem., 244, 2022
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6YKO
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11a | | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | 著者 | Pang, L, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2020-04-06 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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8EKT
 | | CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1) | | 分子名称: | (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, PROTOPORPHYRIN IX CONTAINING FE, sterol 14a-demethylase | | 著者 | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | 登録日 | 2022-09-21 | | 公開日 | 2023-08-02 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Identification of Potent and Selective Inhibitors of Acanthamoeba : Structural Insights into Sterol 14 alpha-Demethylase as a Key Drug Target.
J.Med.Chem., 67, 2024
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7BCM
 | | The DDR1 Kinase Domain Bound To SR302 | | 分子名称: | Epithelial discoidin domain-containing receptor 1, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | | 著者 | Mathea, S, Chatterjee, D, Preuss, F, Roehm, S, Joerger, A, Knapp, S. | | 登録日 | 2020-12-20 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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7BE6
 | | Structure of DDR1 receptor tyrosine kinase in complex with inhibitor SR159 | | 分子名称: | 1,2-ETHANEDIOL, 5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide, Epithelial discoidin domain-containing receptor 1, ... | | 著者 | Pinkas, D.M, Bufton, J.C, Roehm, S, Joerger, A.C, Knapp, S, Bullock, A.N, Structural Genomics Consortium (SGC) | | 登録日 | 2020-12-22 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.87081933 Å) | | 主引用文献 | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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6YKS
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11d | | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | 著者 | Pang, L, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2020-04-06 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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6YKT
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11e | | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | 著者 | Pang, L, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2020-04-06 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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6YKL
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11k | | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | 著者 | Pang, L, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2020-04-06 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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6YKU
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11f | | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | 著者 | Pang, L, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2020-04-06 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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6RFJ
 | | IRAK4 IN COMPLEX WITH inhibitor | | 分子名称: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | | 登録日 | 2019-04-15 | | 公開日 | 2019-10-30 | | 最終更新日 | 2019-11-27 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Discovery of a Series of 5-Azaquinazolines as Orally Efficacious IRAK4 Inhibitors Targeting MyD88L265PMutant Diffuse Large B Cell Lymphoma.
J.Med.Chem., 62, 2019
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8FIU
 | | Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold | | 分子名称: | 1,2-ETHANEDIOL, HIV-1 capsid, N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | | 著者 | Nolte, R.T. | | 登録日 | 2022-12-16 | | 公開日 | 2023-02-15 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold.
J.Med.Chem., 66, 2023
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7WJV
 | | Crystal structure of human liver FBPase complexed with an covalent inhibitor | | 分子名称: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, ADENOSINE MONOPHOSPHATE, Fructose-1,6-bisphosphatase 1, ... | | 著者 | Cao, H, Huang, Y, Ren, Y, Wan, J. | | 登録日 | 2022-01-08 | | 公開日 | 2022-07-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.724 Å) | | 主引用文献 | N -Acylamino Saccharin as an Emerging Cysteine-Directed Covalent Warhead and Its Application in the Identification of Novel FBPase Inhibitors toward Glucose Reduction.
J.Med.Chem., 65, 2022
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