8J5W
 
 | | The crystal structure of TrkA(F589L) kinase in complex with N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide | | 分子名称: | High affinity nerve growth factor receptor, N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide | | 著者 | Zhang, Z.M, Wang, Y.J. | | 登録日 | 2023-04-24 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.28041458 Å) | | 主引用文献 | Structure-Based Optimization of the Third Generation Type II Macrocycle TRK Inhibitors with Improved Activity against Solvent-Front, xDFG, and Gatekeeper Mutations.
J.Med.Chem., 66, 2023
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8GYD
 | | Structure of Schistosoma japonicum Glutathione S-transferase bound with the ligand complex of 16 | | 分子名称: | (2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid, ETHANOL, Glutathione S-transferase class-mu 26 kDa isozyme | | 著者 | Wen, X, Jin, R, Hu, H, Zhu, J, Song, W, Lu, X. | | 登録日 | 2022-09-22 | | 公開日 | 2023-08-23 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery, SAR Study of GST Inhibitors from a Novel Quinazolin-4(1 H )-one Focused DNA-Encoded Library.
J.Med.Chem., 66, 2023
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7Q85
 | | Crystal structure of human STING in complex with MD1193 | | 分子名称: | 9-[(1R,6R,8R,13E,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,16-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadec-13-en-8-yl]purin-6-amine, Stimulator of interferon genes protein | | 著者 | Smola, M, Klima, M, Boura, E. | | 登録日 | 2021-11-10 | | 公開日 | 2022-10-19 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.359 Å) | | 主引用文献 | Vinylphosphonate-based cyclic dinucleotides enhance STING-mediated cancer immunotherapy.
Eur.J.Med.Chem., 259, 2023
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8E1X
 | | FGFR2 kinase domain in complex with a Pyrazolo[1,5-a]pyrimidine analog (Compound 29) | | 分子名称: | (5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide, Fibroblast growth factor receptor 2 | | 著者 | Lei, H.-T, Epling, L.B, Deller, M.C. | | 登録日 | 2022-08-11 | | 公開日 | 2022-11-23 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | | 主引用文献 | Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3.
J.Med.Chem., 65, 2022
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4ZZO
 | | Human ERK2 in complex with an irreversible inhibitor | | 分子名称: | MITOGEN-ACTIVATED PROTEIN KINASE 1, N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide, SULFATE ION | | 著者 | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | | 登録日 | 2015-04-10 | | 公開日 | 2015-05-27 | | 最終更新日 | 2015-08-26 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
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8Q2W
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8Q2Q
 | | Crystal structure of YTHDC1 in complex with Compound 2b (YL_32) | | 分子名称: | 2-chloranyl-~{N},9-dimethyl-purin-6-amine, SULFATE ION, YTH domain-containing protein 1 | | 著者 | Bedi, R.K, Li, Y, Caflisch, A. | | 登録日 | 2023-08-03 | | 公開日 | 2023-12-06 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Structure-Based Design of a Potent and Selective YTHDC1 Ligand.
J.Med.Chem., 67, 2024
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8Q32
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8Q4U
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8Q38
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8Q4Q
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8Q2T
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8Q4R
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8Q33
 | | Crystal structure of YTHDC1 in complex with Compound 15 (ZA_343) | | 分子名称: | SULFATE ION, YTH domain-containing protein 1, ~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide | | 著者 | Bedi, R.K, Zalesak, F, Caflisch, A. | | 登録日 | 2023-08-03 | | 公開日 | 2023-12-06 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Structure-Based Design of a Potent and Selective YTHDC1 Ligand.
J.Med.Chem., 67, 2024
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8Q4V
 | | Crystal structure of YTHDC1 in complex with Compound 37 (ZA_356) | | 分子名称: | 2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-cyclopropyl-7,8-dihydropurin-6-amine, SULFATE ION, YTH domain-containing protein 1 | | 著者 | Bedi, R.K, Zalesak, F, Caflisch, A. | | 登録日 | 2023-08-07 | | 公開日 | 2023-12-06 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | Structure-Based Design of a Potent and Selective YTHDC1 Ligand.
J.Med.Chem., 67, 2024
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8Q31
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8Q2R
 | | Crystal structure of YTHDC1 in complex with Compound 3 (ZA_431) | | 分子名称: | 5-chloranyl-~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine, SULFATE ION, YTH domain-containing protein 1 | | 著者 | Bedi, R.K, Zalesak, F, Li, Y, Caflisch, A. | | 登録日 | 2023-08-03 | | 公開日 | 2023-12-06 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure-Based Design of a Potent and Selective YTHDC1 Ligand.
J.Med.Chem., 67, 2024
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8Q2Y
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7K41
 | | Bacterial O-GlcNAcase (OGA) with compound | | 分子名称: | 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ... | | 著者 | Lane, W, Tjhen, R, Snell, G, Sang, B. | | 登録日 | 2020-09-14 | | 公開日 | 2021-01-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
J.Med.Chem., 64, 2021
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6SFK
 | | Crystal structure of p38 alpha in complex with compound 81 (MCP42) | | 分子名称: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide | | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2019-08-01 | | 公開日 | 2019-09-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
J.Med.Chem., 62, 2019
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6USY
 | | COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 | | 分子名称: | 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain | | 著者 | Weihofen, W.A, Clark, K, Nunes, S. | | 登録日 | 2019-10-28 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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8J5X
 | | The crystal structure of TrkA(G595R) kinase in complex with N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide | | 分子名称: | High affinity nerve growth factor receptor, N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide | | 著者 | Zhang, Z.M, Wang, Y.J. | | 登録日 | 2023-04-24 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.09192252 Å) | | 主引用文献 | Structure-Based Optimization of the Third Generation Type II Macrocycle TRK Inhibitors with Improved Activity against Solvent-Front, xDFG, and Gatekeeper Mutations.
J.Med.Chem., 66, 2023
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8J61
 | | The crystal structure of TrkA kinase in complex with 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide | | 分子名称: | 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide, High affinity nerve growth factor receptor | | 著者 | Zhang, Z.M, Wang, Y.J. | | 登録日 | 2023-04-24 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.05065274 Å) | | 主引用文献 | Structure-Based Optimization of the Third Generation Type II Macrocycle TRK Inhibitors with Improved Activity against Solvent-Front, xDFG, and Gatekeeper Mutations.
J.Med.Chem., 66, 2023
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8J63
 | | The crystal structure of TrkA kinase in complex with 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide | | 分子名称: | 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide, High affinity nerve growth factor receptor | | 著者 | Zhang, Z.M, Wang, Y.J. | | 登録日 | 2023-04-24 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.0005 Å) | | 主引用文献 | Structure-Based Optimization of the Third Generation Type II Macrocycle TRK Inhibitors with Improved Activity against Solvent-Front, xDFG, and Gatekeeper Mutations.
J.Med.Chem., 66, 2023
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8DOC
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