7PPF
| CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 8 | 分子名称: | 1,2-ETHANEDIOL, N-[4-[(4R)-1,4-dimethyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide, Nicotinamide phosphoribosyltransferase, ... | 著者 | Hillig, R.C. | 登録日 | 2021-09-13 | 公開日 | 2022-06-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy. Bioconjug.Chem., 33, 2022
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7PPG
| CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 9 | 分子名称: | 1,2-ETHANEDIOL, N-[4-[(4R)-1-cyclopentyl-4-methyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | 著者 | Hillig, R.C. | 登録日 | 2021-09-13 | 公開日 | 2022-06-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy. Bioconjug.Chem., 33, 2022
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5LGE
| Crystal Structure of human IDH1 mutant (R132H) in complex with NADP+ and an Inhibitor related to BAY 1436032 | 分子名称: | 1,2-ETHANEDIOL, 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid, ACETATE ION, ... | 著者 | Hillig, R.C, Hars, U, Korndoerfer, I.P. | 登録日 | 2016-07-07 | 公開日 | 2017-02-08 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Pan-mutant IDH1 inhibitor BAY 1436032 for effective treatment of IDH1 mutant astrocytoma in vivo. Acta Neuropathol., 133, 2017
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6HN3
| wildtype form (apo) of human GPX4 with Se-Cys46 | 分子名称: | CHLORIDE ION, ETHANOL, GLYCEROL, ... | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Hoffmann, J, Schnirch, L, Eaton, J.K, Badock, V, Gradl, S. | 登録日 | 2018-09-13 | 公開日 | 2020-04-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.01 Å) | 主引用文献 | Crystal structures of the selenoprotein glutathione peroxidase 4 in its apo form and in complex with the covalently bound inhibitor ML162. Acta Crystallogr D Struct Biol, 77, 2021
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6HTY
| PXR in complex with P2X4 inhibitor compound 25 | 分子名称: | (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Hillig, R.C, Puetter, V, Werner, S, Mesch, S, Laux-Biehlmann, A, Braeuer, N, Dahloef, H, Klint, J, ter Laak, A, Pook, E, Neagoe, I, Nubbemeyer, R, Schulz, S. | 登録日 | 2018-10-05 | 公開日 | 2019-12-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Discovery and Characterization of the Potent and Selective P2X4 InhibitorN-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile. J.Med.Chem., 62, 2019
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6HKQ
| Human GPX4 in complex with covalent Inhibitor ML162 (S enantiomer) | 分子名称: | (2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Hoffmann, L, Schnirch, L, Eaton, J.K, Badock, V, Gradl, S. | 登録日 | 2018-09-07 | 公開日 | 2020-04-01 | 最終更新日 | 2022-12-07 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Crystal structures of the selenoprotein glutathione peroxidase 4 in its apo form and in complex with the covalently bound inhibitor ML162. Acta Crystallogr D Struct Biol, 77, 2021
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6TFI
| PXR IN COMPLEX WITH THROMBIN INHIBITOR COMPOUND 17 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Hillig, R.C, Puetter, V. | 登録日 | 2019-11-14 | 公開日 | 2020-11-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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7NTR
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7NWE
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7NY9
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7NWB
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7NXO
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7NWM
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7NWA
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7NYA
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7NXN
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7NWC
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7NY2
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6TAN
| X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17) | 分子名称: | 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Hillig, R.C, Eis, K, Badock, V. | 登録日 | 2019-10-30 | 公開日 | 2020-04-08 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C. Chemmedchem, 15, 2020
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5ARG
| SMYD2 in complex with SGC probe BAY-598 | 分子名称: | GLYCEROL, N-LYSINE METHYLTRANSFERASE SMYD2, N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, ... | 著者 | Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H. | 登録日 | 2015-09-24 | 公開日 | 2016-04-27 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2. J.Med.Chem., 59, 2016
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5ARF
| SMYD2 in complex with small molecule inhibitor compound-2 | 分子名称: | N-LYSINE METHYLTRANSFERASE SMYD2, N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, S-ADENOSYLMETHIONINE, ... | 著者 | Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H. | 登録日 | 2015-09-24 | 公開日 | 2016-04-27 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2. J.Med.Chem., 59, 2016
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6N7X
| S. cerevisiae U1 snRNP | 分子名称: | 56 kDa U1 small nuclear ribonucleoprotein component, Pre-mRNA-processing factor 39, Protein NAM8, ... | 著者 | Li, X, Liu, S, Jiang, J, Zhang, L, Espinosa, S, Hill, R.C, Hansen, K.C, Zhou, Z.H, Zhao, R. | 登録日 | 2018-11-28 | 公開日 | 2019-07-24 | 最終更新日 | 2024-03-13 | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | 主引用文献 | CryoEM structure of Saccharomyces cerevisiae U1 snRNP offers insight into alternative splicing. Nat Commun, 8, 2017
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2XIX
| Protein kinase Pim-1 in complex with fragment-1 from crystallographic fragment screen | 分子名称: | 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | 著者 | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | 登録日 | 2010-07-01 | 公開日 | 2011-02-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2XJ2
| Protein kinase Pim-1 in complex with small molecule inhibitor | 分子名称: | (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | 著者 | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | 登録日 | 2010-07-01 | 公開日 | 2011-02-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2XIY
| Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen | 分子名称: | 2-HYDROXYMETHYL-BENZOIMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | 登録日 | 2010-07-01 | 公開日 | 2011-02-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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