4AGW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4agw by Molmil](/molmil-images/mine/4agw) | Discovery of a small molecule type II inhibitor of wild-type and gatekeeper mutants of BCR-ABL, PDGFRalpha, Kit, and Src kinases | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromet hyl)phenyl}benzamide, GLYCEROL, ... | 著者 | Weisberg, E, Choi, H.G, Seeliger, M, Gray, N, Griffin, J.D. | 登録日 | 2012-02-01 | 公開日 | 2012-02-15 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery of a Small-Molecule Type II Inhibitor of Wild-Type and Gatekeeper Mutants of Bcr-Abl, Pdgfralpha, Kit, and Src Kinases: Novel Type II Inhibitor of Gatekeeper Mutants. Blood, 115, 2010
|
|
7CHT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cht by Molmil](/molmil-images/mine/7cht) | Crystal structure of TTK kinase domain in complex with compound 30 | 分子名称: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK, MAGNESIUM ION | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Ko, E.H, Choi, H.G, Son, J.B, Kim, N.D. | 登録日 | 2020-07-06 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
|
|
7CHM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7chm by Molmil](/molmil-images/mine/7chm) | Crystal structure of TTK kinase domain in complex with compound 8 | 分子名称: | 4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | 登録日 | 2020-07-06 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
|
|
7CHN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7chn by Molmil](/molmil-images/mine/7chn) | Crystal structure of TTK kinase domain in complex with compound 9 | 分子名称: | 4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | 登録日 | 2020-07-06 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
|
|
7CLH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7clh by Molmil](/molmil-images/mine/7clh) | Crystal structure of TTK kinase domain in complex with compound 19 | 分子名称: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | 登録日 | 2020-07-21 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
|
|
7CJA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cja by Molmil](/molmil-images/mine/7cja) | Crystal structure of TTK kinase domain in complex with compound 28 | 分子名称: | 4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | 登録日 | 2020-07-09 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
|
|
7CIL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cil by Molmil](/molmil-images/mine/7cil) | Crystal structure of TTK kinase domain in complex with compound 7 | 分子名称: | 4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | 登録日 | 2020-07-07 | 公開日 | 2021-05-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
|
|
4CKR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ckr by Molmil](/molmil-images/mine/4ckr) | Crystal structure of the human DDR1 kinase domain in complex with DDR1-IN-1 | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide, EPITHELIAL DISCOIDIN DOMAIN-CONTAINING RECEPTOR 1 | 著者 | Canning, P, Elkins, J.M, Goubin, S, Mahajan, P, Krojer, T, Newman, J.A, Dixon-Clarke, S, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | 登録日 | 2014-01-07 | 公開日 | 2014-01-15 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of a Potent and Selective Ddr1 Receptor Tyrosine Kinase Inhibitor. Acs Chem.Biol., 8, 2013
|
|
5ZXB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zxb by Molmil](/molmil-images/mine/5zxb) | Crystal structure of ACK1 with compound 10d | 分子名称: | Activated CDC42 kinase 1, N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide | 著者 | Hong, E.M, Kim, H.L, Sim, T.B. | 登録日 | 2018-05-18 | 公開日 | 2018-09-26 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.198 Å) | 主引用文献 | First SAR Study for Overriding NRAS Mutant Driven Acute Myeloid Leukemia. J. Med. Chem., 61, 2018
|
|
3GFW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3gfw by Molmil](/molmil-images/mine/3gfw) | Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrolo-pyridin ligand | 分子名称: | 1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Dual specificity protein kinase TTK | 著者 | Filippakopoulos, P, Soundararajan, M, Choi, H, Keates, T, Elkins, J.M, King, O, Fedorov, O, Picaud, S.S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Grey, N, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2009-02-27 | 公開日 | 2009-03-17 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function. Nat.Chem.Biol., 6, 2010
|
|
5KYK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
3H9F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3h9f by Molmil](/molmil-images/mine/3h9f) | Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrimido-diazepin ligand | 分子名称: | 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one, Dual specificity protein kinase TTK, MAGNESIUM ION | 著者 | Filippakopoulos, P, Soundararajan, M, Keates, T, Elkins, J.M, King, O, Fedorov, O, Picaud, S.S, Pike, A.C.W, Yue, W, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Kwiatkowski, N, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2009-04-30 | 公開日 | 2009-05-19 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function. Nat.Chem.Biol., 6, 2010
|
|
6D8E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d8e by Molmil](/molmil-images/mine/6d8e) | |
6EIV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eiv by Molmil](/molmil-images/mine/6eiv) | DYRK1A in complex with JWD-065 | 分子名称: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2018-09-26 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
|
|
6EIQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eiq by Molmil](/molmil-images/mine/6eiq) | DYRK1A in complex with XMD14-124 | 分子名称: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, [4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
|
|
6EGF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6egf by Molmil](/molmil-images/mine/6egf) | |
6EIS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eis by Molmil](/molmil-images/mine/6eis) | DYRK1A in complex with JWC-055 | 分子名称: | 1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
|
|
6EIP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eip by Molmil](/molmil-images/mine/6eip) | DYRK1A in complex with XMD8-62e | 分子名称: | 4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2018-09-26 | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
|
|
6EJ4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ej4 by Molmil](/molmil-images/mine/6ej4) | DYRK1A in complex with XMD7-112 | 分子名称: | 3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 著者 | Rothweiler, U. | 登録日 | 2017-09-20 | 公開日 | 2018-08-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
|
|
6EIL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eil by Molmil](/molmil-images/mine/6eil) | DYRK1A in complex with XMD8-49 | 分子名称: | DYRK1A, [3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.465 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
|
|
6EIJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eij by Molmil](/molmil-images/mine/6eij) | DYRK1A in complex with HG-8-60-1 | 分子名称: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
|
|
6EIF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eif by Molmil](/molmil-images/mine/6eif) | DYRK1A in complex with XMD7-117 | 分子名称: | 4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
|
|
6EGD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6egd by Molmil](/molmil-images/mine/6egd) | |
4O91
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4o91 by Molmil](/molmil-images/mine/4o91) | Crystal Structure of type II inhibitor NG25 bound to TAK1-TAB1 | 分子名称: | Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide | 著者 | Gurbani, D, Hunter, J.C, Tan, L, Westover, K.D. | 登録日 | 2013-12-31 | 公開日 | 2014-07-30 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.393 Å) | 主引用文献 | Discovery of Type II Inhibitors of TGF beta-Activated Kinase 1 (TAK1) and Mitogen-Activated Protein Kinase Kinase Kinase Kinase 2 (MAP4K2). J.Med.Chem., 58, 2015
|
|
4NMM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nmm by Molmil](/molmil-images/mine/4nmm) | Crystal Structure of a G12C Oncogenic Variant of Human KRas Bound to a Novel GDP Competitive Covalent Inhibitor | 分子名称: | 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine, GTPase KRas, MAGNESIUM ION | 著者 | Hunter, J.C, Gurbani, D, Lim, S.M, Westover, K.D. | 登録日 | 2013-11-15 | 公開日 | 2014-06-04 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|