5SAX
 
 | | DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.902A, second P212121 form, Rfree=25.4%, second form | | 分子名称: | 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | 著者 | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | | 登録日 | 2021-06-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.902 Å) | | 主引用文献 | Crystal Structure of a DDR1 complex
To be published
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5SAW
 | | DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.601A, P212121, Rfree=22.6% | | 分子名称: | 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | 著者 | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | | 登録日 | 2021-06-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.601 Å) | | 主引用文献 | Crystal Structure of a DDR1 complex
To be published
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5SAU
 | | DDR1, 3-[2-(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, 1.800A, P212121, Rfree=23.1% | | 分子名称: | 3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, Epithelial discoidin domain-containing receptor 1, MALONATE ION | | 著者 | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | | 登録日 | 2021-06-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal Structure of a DDR1 complex
To be published
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5SB0
 | | DDR1, N-[[2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide, 1.970A, P212121, Rfree=25.6% | | 分子名称: | CHLORIDE ION, Epithelial discoidin domain-containing receptor 1, IODIDE ION, ... | | 著者 | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | | 登録日 | 2021-06-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Crystal Structure of a DDR1 complex
To be published
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5SB1
 | | DDR1, 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.530A, P212121, Rfree=21.4% | | 分子名称: | 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide, Epithelial discoidin domain-containing receptor 1, SULFATE ION | | 著者 | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | | 登録日 | 2021-06-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Crystal Structure of a DDR1 complex
To be published
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5SAZ
 | | DDR1, 3-chloro-N-[4-chloro-3-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-(2-hydroxyethylamino)benzamide, 1.802A, P212121, Rfree=22.2% | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, CHLORIDE ION, ... | | 著者 | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | | 登録日 | 2021-06-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal Structure of a DDR1 complex
To be published
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5SB2
 | | DDR1, 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.600A, P212121, Rfree=23.2% | | 分子名称: | 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | 著者 | Stihle, M, Richter, H, Benz, J, Kocer, B, Hochstrasser, R, Rudolph, M.G. | | 登録日 | 2021-06-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Crystal Structure of a DDR1 complex
To be published
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5SAV
 | | DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 1.760A, P212121, Rfree=23.5% | | 分子名称: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide | | 著者 | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | | 登録日 | 2021-06-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Crystal Structure of a DDR1 complex
To be published
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5SAY
 | | DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 2.190A, P1211, Rfree=27.7% | | 分子名称: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide | | 著者 | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | | 登録日 | 2021-06-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Crystal Structure of a DDR1 complex
To be published
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7L5O
 | | Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK | | 分子名称: | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile, 1,2-ETHANEDIOL, ACETATE ION, ... | | 著者 | Bradshaw, J.M, Brameld, K.A, Mrosek, M, Lammens, A, Blaesse, M. | | 登録日 | 2020-12-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases
To Be Published
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7L5P
 | | Crystal structure of the covalently bonded complex of rilzabrutinib with BTK | | 分子名称: | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile, 1,2-ETHANEDIOL, SULFATE ION, ... | | 著者 | Bradshaw, J.M, Brameld, K.A, Mrosek, M, Lammens, A, Blaesse, M. | | 登録日 | 2020-12-22 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases
To Be Published
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7OTE
 | | Src Kinase Domain in complex with ponatinib | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, GLYCEROL, ... | | 著者 | Soriano-Maldonado, P, Cuesta-Hernandez, H.N, Plaza-Menacho, I. | | 登録日 | 2021-06-10 | | 公開日 | 2022-06-22 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | An allosteric switch between the activation loop and a c-terminal palindromic phospho-motif controls c-Src function.
Nat Commun, 14, 2023
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7T0P
 | | JAK2 JH2 IN COMPLEX WITH JAK315 | | 分子名称: | 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | | 著者 | Ippolito, J.A, Liosi, M.-E, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | | 登録日 | 2021-11-30 | | 公開日 | 2022-06-15 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands.
J.Med.Chem., 65, 2022
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7VRA
 | | The crystal structure of EGFR T790M/C797S with the inhibitor HC5476 | | 分子名称: | 25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane, Epidermal growth factor receptor | | 著者 | Zhu, S.J. | | 登録日 | 2021-10-22 | | 公開日 | 2022-06-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations.
J.Med.Chem., 65, 2022
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7VRE
 | | The crystal structure of EGFR T790M/C797S with the inhibitor HCD2892 | | 分子名称: | 5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine, Epidermal growth factor receptor | | 著者 | Zhu, S.J. | | 登録日 | 2021-10-22 | | 公開日 | 2022-06-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.507 Å) | | 主引用文献 | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations.
J.Med.Chem., 65, 2022
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7XAF
 | | The crystal structure of TrkA kinase in complex with 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo- tetradecaphan-2-yne-45-carboxamide | | 分子名称: | 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide, High affinity nerve growth factor receptor | | 著者 | Zhang, Z.M, Wang, Y.J. | | 登録日 | 2022-03-17 | | 公開日 | 2022-06-01 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.001182 Å) | | 主引用文献 | Discovery of the First Highly Selective and Broadly Effective Macrocycle-Based Type II TRK Inhibitors that Overcome Clinically Acquired Resistance.
J.Med.Chem., 65, 2022
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7T1T
 | | JAK2 JH2 IN COMPLEX WITH JAK292 | | 分子名称: | (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | | 著者 | Ippolito, J.A, Henry, S, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | | 登録日 | 2021-12-02 | | 公開日 | 2022-05-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies
Acs Med.Chem.Lett., 13, 2022
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7N4S
 | | Bruton's tyrosine kinase in complex with compound 65 | | 分子名称: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4Q
 | | Bruton's tyrosine kinase in complex with compound 45 | | 分子名称: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4R
 | | Bruton's tyrosine kinase in complex with compound 21 | | 分子名称: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7QG5
 | | IRAK4 in complex with inhibitor | | 分子名称: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG2
 | | IRAK4 in complex with inhibitor | | 分子名称: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (3.031 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG3
 | | IRAK4 in complex with inhibitor | | 分子名称: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG1
 | | IRAK4 in complex with inhibitor | | 分子名称: | Interleukin-1 receptor-associated kinase 4, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7W7X
 | | The crystal structure of human abl1 kinase domain in complex with ABL1-A11 | | 分子名称: | 5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase ABL1 | | 著者 | Zhu, C, Zhang, Z.M. | | 登録日 | 2021-12-06 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.0000093 Å) | | 主引用文献 | Cell-Active, Reversible, and Irreversible Covalent Inhibitors That Selectively Target the Catalytic Lysine of BCR-ABL Kinase.
Angew.Chem.Int.Ed.Engl., 61, 2022
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