6YD2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yd2 by Molmil](/molmil-images/mine/6yd2) | |
6EJ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ej2 by Molmil](/molmil-images/mine/6ej2) | BACE1 compound 28 | 分子名称: | Beta-secretase 1, compound 28 | 著者 | Johansson, P. | 登録日 | 2017-09-20 | 公開日 | 2018-04-18 | 最終更新日 | 2018-05-09 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity. J. Med. Chem., 61, 2018
|
|
5KPM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kpm by Molmil](/molmil-images/mine/5kpm) | Glycogen Synthase Kinase 3 beta Complexed with BRD3731 | 分子名称: | (4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | 著者 | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | 登録日 | 2016-07-04 | 公開日 | 2018-03-14 | 最終更新日 | 2018-03-21 | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | 主引用文献 | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia. Sci Transl Med, 10, 2018
|
|
5KPL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kpl by Molmil](/molmil-images/mine/5kpl) | Glycogen Synthase Kinase 3 beta Complexed with BRD0705 | 分子名称: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | 著者 | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | 登録日 | 2016-07-04 | 公開日 | 2018-03-14 | 最終更新日 | 2018-03-21 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia. Sci Transl Med, 10, 2018
|
|
6U9M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6u9m by Molmil](/molmil-images/mine/6u9m) | MLL1 SET N3861I/Q3867L bound to inhibitor 16 (TC-5109) | 分子名称: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | 著者 | Petrunak, E.M, Stuckey, J.A. | 登録日 | 2019-09-09 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
|
|
5KPK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kpk by Molmil](/molmil-images/mine/5kpk) | Glycogen Synthase Kinase 3 beta Complexed with BRD0209 | 分子名称: | (4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | 著者 | Lakshminarasimhan, D, White, A, Nadupalli, A, Suto, R.K. | 登録日 | 2016-07-04 | 公開日 | 2018-03-14 | 最終更新日 | 2018-03-21 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia. Sci Transl Med, 10, 2018
|
|
6EJ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ej3 by Molmil](/molmil-images/mine/6ej3) | BACE1 compound 23 | 分子名称: | (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine, Beta-secretase 1 | 著者 | Johansson, P. | 登録日 | 2017-09-20 | 公開日 | 2018-04-18 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity. J. Med. Chem., 61, 2018
|
|
6VG0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vg0 by Molmil](/molmil-images/mine/6vg0) | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC ISOCITRATE DEHYDROGENASE (IDH1) R132H MUTANT IN COMPLEX WITH NADPH and AGI-15056 | 分子名称: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine | 著者 | Padyana, A, Jin, L. | 登録日 | 2020-01-07 | 公開日 | 2020-02-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | 主引用文献 | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma. Acs Med.Chem.Lett., 11, 2020
|
|
7NTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nth by Molmil](/molmil-images/mine/7nth) | Structure of TAK1 in complex with compound 54 | 分子名称: | 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | 登録日 | 2021-03-09 | 公開日 | 2021-04-07 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
7NTI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nti by Molmil](/molmil-images/mine/7nti) | Structure of TAK1 in complex with compound 22 | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, ... | 著者 | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | 登録日 | 2021-03-09 | 公開日 | 2021-04-07 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
6F6R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6f6r by Molmil](/molmil-images/mine/6f6r) | Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide | 分子名称: | (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid, Caspase-1, SULFATE ION | 著者 | Fournier, J.F, Clary, L, Chambon, S, Dumais, L, Harris, C.S, Millois-Barbuis, C, Pierre, R, Talano, S, Thoreau, E, Aubert, J, Aurelly, M, Bouix-Peter, C, Brethon, A, Chantalat, L, Christin, O, Comino, C, El-Bazbouz, G, Ghilini, A.L, Isabet, T, Lardy, C, Luzy, A.P, Mathieu, C, Mebrouk, K, Orfila, D, Pascau, J, Reverse, K, Roche, D, Rodeschini, V, Hennequin, L.F. | 登録日 | 2017-12-06 | 公開日 | 2018-05-02 | 最終更新日 | 2018-05-23 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne. J. Med. Chem., 61, 2018
|
|
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
|
|
5ITD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5itd by Molmil](/molmil-images/mine/5itd) | Crystal structure of PI3K alpha with PI3K delta inhibitor | 分子名称: | 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Knapp, M.S, Elling, R.A. | 登録日 | 2016-03-16 | 公開日 | 2016-09-07 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | 主引用文献 | Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors. Acs Med.Chem.Lett., 7, 2016
|
|
6EZP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ezp by Molmil](/molmil-images/mine/6ezp) | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | 分子名称: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1, GLYCEROL | 著者 | Banner, D.W, Benz, J, Kuglstatter, A. | 登録日 | 2017-11-16 | 公開日 | 2018-04-11 | 最終更新日 | 2018-05-09 | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
|
|
6GQP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gqp by Molmil](/molmil-images/mine/6gqp) | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 23) | 分子名称: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | 著者 | Hardy, C.J, Schimpl, M, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | 登録日 | 2018-06-07 | 公開日 | 2018-09-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
|
|
6GQL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gql by Molmil](/molmil-images/mine/6gql) | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 35) | 分子名称: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | 著者 | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | 登録日 | 2018-06-07 | 公開日 | 2018-09-19 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
|
|
6YD7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yd7 by Molmil](/molmil-images/mine/6yd7) | |
6YD4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yd4 by Molmil](/molmil-images/mine/6yd4) | |
7B0Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b0z by Molmil](/molmil-images/mine/7b0z) | |
7B0V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b0v by Molmil](/molmil-images/mine/7b0v) | |
6EZX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ezx by Molmil](/molmil-images/mine/6ezx) | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | 分子名称: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1 | 著者 | Banner, D.W, Benz, J, Kuglstatter, A. | 登録日 | 2017-11-16 | 公開日 | 2018-04-11 | 最終更新日 | 2018-05-09 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
|
|
6YD3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yd3 by Molmil](/molmil-images/mine/6yd3) | |
6F06
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6f06 by Molmil](/molmil-images/mine/6f06) | CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | 分子名称: | (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, CHLORIDE ION, Cathepsin L1, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2017-11-17 | 公開日 | 2018-04-11 | 最終更新日 | 2018-05-09 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J. Med. Chem., 61, 2018
|
|
7OVD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ovd by Molmil](/molmil-images/mine/7ovd) | Human soluble adenylyl cyclase in complex with the inhibitor TDI10229 | 分子名称: | 1,2-ETHANEDIOL, 4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine, ACETATE ION, ... | 著者 | Steegborn, C, Quast, J. | 登録日 | 2021-06-14 | 公開日 | 2021-10-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of TDI-10229: A Potent and Orally Bioavailable Inhibitor of Soluble Adenylyl Cyclase (sAC, ADCY10). Acs Med.Chem.Lett., 12, 2021
|
|
6PDJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pdj by Molmil](/molmil-images/mine/6pdj) | Tyrosine-protein kinase LCK bound to Compound 11 | 分子名称: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide, NICKEL (II) ION, ... | 著者 | Critton, D.A. | 登録日 | 2019-06-19 | 公開日 | 2019-10-09 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Discovery of Pyridazinone and Pyrazolo[1,5-a]pyridine Inhibitors of C-Terminal Src Kinase. Acs Med.Chem.Lett., 10, 2019
|
|