5N3V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3v by Molmil](/molmil-images/mine/5n3v) | Thermolysin in complex with inhibitor JC292 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | 著者 | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2017-02-09 | 公開日 | 2017-06-21 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors. J. Med. Chem., 60, 2017
|
|
7C2V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7c2v by Molmil](/molmil-images/mine/7c2v) | Crystal Structure of IRAK4 kinase in complex with the inhibitor CA-4948 | 分子名称: | 2-(2-methylpyridin-4-yl)-N-[2-morpholin-4-yl-5-[(3R)-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Krishnamurthy, N.R, Robert, B. | 登録日 | 2020-05-09 | 公開日 | 2020-11-25 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | Discovery of CA-4948, an Orally Bioavailable IRAK4 Inhibitor for Treatment of Hematologic Malignancies. Acs Med.Chem.Lett., 11, 2020
|
|
7C2W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7c2w by Molmil](/molmil-images/mine/7c2w) | |
4Z1T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4z1t by Molmil](/molmil-images/mine/4z1t) | |
6DTN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dtn by Molmil](/molmil-images/mine/6dtn) | |
4Z1U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4z1u by Molmil](/molmil-images/mine/4z1u) | |
5VLR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vlr by Molmil](/molmil-images/mine/5vlr) | CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR | 分子名称: | 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Sack, J.S. | 登録日 | 2017-04-26 | 公開日 | 2017-06-07 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders. J. Med. Chem., 60, 2017
|
|
5G4S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5g4s by Molmil](/molmil-images/mine/5g4s) | BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-N- ethyl-2-methoxybenzamide | 分子名称: | 1,2-ETHANEDIOL, N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide, PEREGRIN | 著者 | Chung, C. | 登録日 | 2016-05-16 | 公開日 | 2016-07-06 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain. Acs Med.Chem.Lett., 7, 2016
|
|
5HU1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hu1 by Molmil](/molmil-images/mine/5hu1) | BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide | 分子名称: | Beta-secretase 1, N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | 著者 | Orth, P. | 登録日 | 2016-01-27 | 公開日 | 2016-11-09 | 最終更新日 | 2017-01-04 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
|
|
5VFC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vfc by Molmil](/molmil-images/mine/5vfc) | WDR5 bound to inhibitor MM-589 | 分子名称: | 1,2-ETHANEDIOL, N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide, SULFATE ION, ... | 著者 | Stuckey, J.A. | 登録日 | 2017-04-07 | 公開日 | 2017-06-28 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | Discovery of a Highly Potent, Cell-Permeable Macrocyclic Peptidomimetic (MM-589) Targeting the WD Repeat Domain 5 Protein (WDR5)-Mixed Lineage Leukemia (MLL) Protein-Protein Interaction. J. Med. Chem., 60, 2017
|
|
5VO6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vo6 by Molmil](/molmil-images/mine/5vo6) | |
6DCG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dcg by Molmil](/molmil-images/mine/6dcg) | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | 分子名称: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | 登録日 | 2018-05-06 | 公開日 | 2018-08-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology. ACS Med Chem Lett, 9, 2018
|
|
6DBK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dbk by Molmil](/molmil-images/mine/6dbk) | Tyk2 with compound 8 | 分子名称: | 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide, Non-receptor tyrosine-protein kinase TYK2 | 著者 | Vajdos, F.F. | 登録日 | 2018-05-03 | 公開日 | 2018-08-29 | 最終更新日 | 2018-11-07 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). J. Med. Chem., 61, 2018
|
|
6DBM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dbm by Molmil](/molmil-images/mine/6dbm) | Tyk2 with compound 23 | 分子名称: | Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | 著者 | Vajdos, F.F. | 登録日 | 2018-05-03 | 公開日 | 2018-08-29 | 最終更新日 | 2018-11-07 | 実験手法 | X-RAY DIFFRACTION (2.368 Å) | 主引用文献 | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). J. Med. Chem., 61, 2018
|
|
6WPE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wpe by Molmil](/molmil-images/mine/6wpe) | HUMAN IDO1 IN COMPLEX WITH COMPOUND 4 | 分子名称: | 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide, Indoleamine 2,3-dioxygenase 1 | 著者 | Lesburg, C.A, Lammens, A. | 登録日 | 2020-04-27 | 公開日 | 2021-03-10 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | 主引用文献 | Carbamate and N -Pyrimidine Mitigate Amide Hydrolysis: Structure-Based Drug Design of Tetrahydroquinoline IDO1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
7C7C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7c7c by Molmil](/molmil-images/mine/7c7c) | Crystal structure of human TRAP1 with SJT104 | 分子名称: | 2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol, Heat shock protein 75 kDa, mitochondrial | 著者 | Kim, D, Yang, S, Yoon, N.G, Park, E, Kim, S.Y, Kang, B.H, Lee, C, Kang, S. | 登録日 | 2020-05-24 | 公開日 | 2021-05-26 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Design and Synthesis of TRAP1 Selective Inhibitors: H-Bonding with Asn171 Residue in TRAP1 Increases Paralog Selectivity. Acs Med.Chem.Lett., 12, 2021
|
|
7RKE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rke by Molmil](/molmil-images/mine/7rke) | Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide | 分子名称: | 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol, Estrogen receptor, Nuclear receptor coactivator 2 | 著者 | Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Willson, T.M, Fanning, S.W. | 登録日 | 2021-07-22 | 公開日 | 2022-06-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3- d ]pyrimidine Core. Acs Med.Chem.Lett., 13, 2022
|
|
7YX6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7yx6 by Molmil](/molmil-images/mine/7yx6) | Crystal structure of YTHDF2 with compound YLI_DF_027 | 分子名称: | 6-ethyl-1H-pyrimidine-2,4-dione, GLYCEROL, SULFATE ION, ... | 著者 | Nai, F, Li, Y, Caflisch, A. | 登録日 | 2022-02-15 | 公開日 | 2022-02-23 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
|
|
7YXE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7yxe by Molmil](/molmil-images/mine/7yxe) | Crystal structure of YTHDF2 with compound ZA_143 | 分子名称: | GLYCEROL, SODIUM ION, SULFATE ION, ... | 著者 | Nai, F, Zalesak, F, Li, Y, Caflisch, A. | 登録日 | 2022-02-15 | 公開日 | 2022-03-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
|
|
7Z26
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7z26 by Molmil](/molmil-images/mine/7z26) | Crystal structure of YTHDF2 YTH domain in complex with m6A RNA | 分子名称: | GLYCEROL, RNA (5'-R(P*(6MZ)P*CP*U)-3'), SULFATE ION, ... | 著者 | Nai, F, Nachawati, R, Li, Y, Caflisch, A. | 登録日 | 2022-02-25 | 公開日 | 2022-03-16 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
|
|
7Z4U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7z4u by Molmil](/molmil-images/mine/7z4u) | Crystal structure of YTHDF2 with compound YLI_DF_028 | 分子名称: | 6-cyclopropyl-3-methyl-1H-pyrimidine-2,4-dione, CHLORIDE ION, GLYCEROL, ... | 著者 | Nai, F, Li, Y, Caflisch, A. | 登録日 | 2022-03-04 | 公開日 | 2022-03-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
|
|
7YWB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ywb by Molmil](/molmil-images/mine/7ywb) | Crystal structure of YTHDF2 in complex with N6-Methyladenine | 分子名称: | CHLORIDE ION, GLYCEROL, N-METHYL-9H-PURIN-6-AMINE, ... | 著者 | Nai, F, Li, Y, Caflisch, A. | 登録日 | 2022-02-12 | 公開日 | 2022-03-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
|
|
7Z7F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7z7f by Molmil](/molmil-images/mine/7z7f) | Crystal structure of YTHDF2 with compound YLI_DC1_005 | 分子名称: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | 著者 | Nai, F, Li, Y, Dolbois, A, Caflisch, A. | 登録日 | 2022-03-15 | 公開日 | 2022-03-23 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
|
|
7Z8W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7z8w by Molmil](/molmil-images/mine/7z8w) | Crystal structure of YTHDF2 with compound YLI_DC1_018 | 分子名称: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | 著者 | Nai, F, Li, Y, Caflisch, A. | 登録日 | 2022-03-18 | 公開日 | 2022-03-30 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
|
|
7Z8P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7z8p by Molmil](/molmil-images/mine/7z8p) | Crystal structure of YTHDF2 with compound ZA_166 | 分子名称: | 3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine, GLYCEROL, SULFATE ION, ... | 著者 | Nai, F, Zalesak, F, Li, Y, Caflisch, A. | 登録日 | 2022-03-18 | 公開日 | 2022-03-30 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Fragment Ligands of the m 6 A-RNA Reader YTHDF2. Acs Med.Chem.Lett., 13, 2022
|
|