7DAM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dam by Molmil](/molmil-images/mine/7dam) | |
7DAH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dah by Molmil](/molmil-images/mine/7dah) | |
8SIV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8siv by Molmil](/molmil-images/mine/8siv) | Structure of Compound 2 bound to the CHK1 10-point mutant | 分子名称: | N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide, Serine/threonine-protein kinase Chk1 | 著者 | Palte, R.L. | 登録日 | 2023-04-17 | 公開日 | 2023-11-01 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.759 Å) | 主引用文献 | Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease. J.Med.Chem., 66, 2023
|
|
8SIX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8six by Molmil](/molmil-images/mine/8six) | Structure of Compound 13 bound to the CHK1 10-point mutant | 分子名称: | (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide, Serine/threonine-protein kinase Chk1 | 著者 | Palte, R.L. | 登録日 | 2023-04-17 | 公開日 | 2023-11-01 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease. J.Med.Chem., 66, 2023
|
|
8SIW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8siw by Molmil](/molmil-images/mine/8siw) | Structure of Compound 5 bound to the CHK1 10-point mutant | 分子名称: | (1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide, Serine/threonine-protein kinase Chk1 | 著者 | Palte, R.L. | 登録日 | 2023-04-17 | 公開日 | 2023-11-01 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.877 Å) | 主引用文献 | Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease. J.Med.Chem., 66, 2023
|
|
7SUF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7suf by Molmil](/molmil-images/mine/7suf) | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 06 | 分子名称: | 1,2-ETHANEDIOL, 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine, Serine/threonine-protein kinase Chk1 | 著者 | Palte, R.L. | 登録日 | 2021-11-17 | 公開日 | 2022-01-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors. J.Med.Chem., 65, 2022
|
|
7SUJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7suj by Molmil](/molmil-images/mine/7suj) | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24 | 分子名称: | (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol, Serine/threonine-protein kinase Chk1 | 著者 | Palte, R.L. | 登録日 | 2021-11-17 | 公開日 | 2022-01-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.299 Å) | 主引用文献 | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors. J.Med.Chem., 65, 2022
|
|
7SUH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7suh by Molmil](/molmil-images/mine/7suh) | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 15 | 分子名称: | 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol, Serine/threonine-protein kinase Chk1 | 著者 | Palte, R.L. | 登録日 | 2021-11-17 | 公開日 | 2022-01-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | 主引用文献 | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors. J.Med.Chem., 65, 2022
|
|
7SUI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sui by Molmil](/molmil-images/mine/7sui) | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22 | 分子名称: | (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol, Serine/threonine-protein kinase Chk1 | 著者 | Palte, R.L. | 登録日 | 2021-11-17 | 公開日 | 2022-01-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.119 Å) | 主引用文献 | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors. J.Med.Chem., 65, 2022
|
|
7SUG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sug by Molmil](/molmil-images/mine/7sug) | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09 | 分子名称: | 1,2-ETHANEDIOL, 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | 著者 | Palte, R.L. | 登録日 | 2021-11-17 | 公開日 | 2022-01-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors. J.Med.Chem., 65, 2022
|
|
6UXY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uxy by Molmil](/molmil-images/mine/6uxy) | PRMT5:MEP50 Complexed with Allosteric Inhibitor Compound 8 | 分子名称: | (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-phenyl-3,5-dihydro-4H-imidazol-4-one, 1,2-ETHANEDIOL, GLYCEROL, ... | 著者 | Palte, R.L, Schneider, S.E. | 登録日 | 2019-11-08 | 公開日 | 2020-08-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | 主引用文献 | Allosteric Modulation of Protein Arginine Methyltransferase 5 (PRMT5). Acs Med.Chem.Lett., 11, 2020
|
|
6UXX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uxx by Molmil](/molmil-images/mine/6uxx) | PRMT5:MEP50 Complexed with Allosteric Inhibitor Compound 1a | 分子名称: | (5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one, Methylosome protein 50, Protein arginine N-methyltransferase 5 | 著者 | Palte, R.L, Schneider, S.E. | 登録日 | 2019-11-08 | 公開日 | 2020-08-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | 主引用文献 | Allosteric Modulation of Protein Arginine Methyltransferase 5 (PRMT5). Acs Med.Chem.Lett., 11, 2020
|
|
6V7F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v7f by Molmil](/molmil-images/mine/6v7f) | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 13 | 分子名称: | Arginase-1, MANGANESE (II) ION, {3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-) | 著者 | Palte, R.L, Lesburg, C.A. | 登録日 | 2019-12-08 | 公開日 | 2020-05-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy. Acs Med.Chem.Lett., 11, 2020
|
|
4Y1W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y1w by Molmil](/molmil-images/mine/4y1w) | |
6V7C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v7c by Molmil](/molmil-images/mine/6v7c) | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 3 | 分子名称: | Arginase-1, MANGANESE (II) ION, {3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-) | 著者 | Palte, R.L. | 登録日 | 2019-12-08 | 公開日 | 2020-05-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy. Acs Med.Chem.Lett., 11, 2020
|
|
6V7D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v7d by Molmil](/molmil-images/mine/6v7d) | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 10 | 分子名称: | Arginase-1, MANGANESE (II) ION, {3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-) | 著者 | Palte, R.L, Lesburg, C.A. | 登録日 | 2019-12-08 | 公開日 | 2020-05-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy. Acs Med.Chem.Lett., 11, 2020
|
|
6V7E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v7e by Molmil](/molmil-images/mine/6v7e) | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 12 | 分子名称: | 3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | 著者 | Palte, R.L. | 登録日 | 2019-12-08 | 公開日 | 2020-05-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy. Acs Med.Chem.Lett., 11, 2020
|
|
4YC0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yc0 by Molmil](/molmil-images/mine/4yc0) | |
7U30
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u30 by Molmil](/molmil-images/mine/7u30) | PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1 | 分子名称: | (9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol, 1,2-ETHANEDIOL, Methylosome protein 50, ... | 著者 | Palte, R.L. | 登録日 | 2022-02-25 | 公開日 | 2022-06-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Design and synthesis of unprecedented 9- and 10-membered cyclonucleosides with PRMT5 inhibitory activity. Bioorg.Med.Chem., 66, 2022
|
|
8E80
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8e80 by Molmil](/molmil-images/mine/8e80) | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 | 分子名称: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol, Serine/threonine-protein kinase Chk1 | 著者 | Palte, R.L. | 登録日 | 2022-08-25 | 公開日 | 2023-02-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease. J.Med.Chem., 65, 2022
|
|
8E81
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8e81 by Molmil](/molmil-images/mine/8e81) | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25 | 分子名称: | (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | 著者 | Palte, R.L. | 登録日 | 2022-08-25 | 公開日 | 2023-02-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease. J.Med.Chem., 65, 2022
|
|
6UCG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ucg by Molmil](/molmil-images/mine/6ucg) | |
8E5N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8e5n by Molmil](/molmil-images/mine/8e5n) | Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 10 | 分子名称: | 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | 著者 | Palte, R.L, Gathiaka, S. | 登録日 | 2022-08-22 | 公開日 | 2023-03-08 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.538 Å) | 主引用文献 | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods. Bioorg.Med.Chem.Lett., 84, 2023
|
|
8E5M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8e5m by Molmil](/molmil-images/mine/8e5m) | Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 6 | 分子名称: | 1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | 著者 | Palte, R.L, Gathiaka, S. | 登録日 | 2022-08-22 | 公開日 | 2023-03-08 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods. Bioorg.Med.Chem.Lett., 84, 2023
|
|
4DRQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4drq by Molmil](/molmil-images/mine/4drq) | Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5-dichlorophenylsulfonyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxy -phenyl)propyl)phenoxy)acetic acid | 分子名称: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid | 著者 | Gopalakrishnan, R, Kozany, C, Wang, Y, Hoogeland, B, Bracher, A, Hausch, F, Schneider, S. | 登録日 | 2012-02-17 | 公開日 | 2012-04-18 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52. J.Med.Chem., 55, 2012
|
|