5UIS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uis by Molmil](/molmil-images/mine/5uis) | Crystal structure of IRAK4 in complex with compound 12 | 分子名称: | 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Han, S, Chang, J.S. | 登録日 | 2017-01-14 | 公開日 | 2017-05-24 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
|
|
5UIQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uiq by Molmil](/molmil-images/mine/5uiq) | Crystal structure of IRAK4 in complex with compound 9 | 分子名称: | 2-[(propan-2-yl)oxy]benzamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Han, S, Chang, J.S. | 登録日 | 2017-01-14 | 公開日 | 2017-05-24 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
|
|
5K48
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5k48 by Molmil](/molmil-images/mine/5k48) | VIM-2 Metallo Beta Lactamase in complex with 3-(mercaptomethyl)-[1,1'-biphenyl]-4-carboxylic acid | 分子名称: | 4-phenyl-2-(sulfanylmethyl)benzoic acid, Beta-lactamase VIM-2, FORMIC ACID, ... | 著者 | Zollman, D, McDonough, M, Brem, J, Schofield, C. | 登録日 | 2016-05-20 | 公開日 | 2017-06-07 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.744 Å) | 主引用文献 | In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-beta-lactamase Inhibitors. J. Med. Chem., 61, 2018
|
|
5UNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uny by Molmil](/molmil-images/mine/5uny) | Structure of rat neuronal nitric oxide synthase heme domain in complex with (RS)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | 分子名称: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile, 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-01-31 | 公開日 | 2017-05-03 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
5UIR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uir by Molmil](/molmil-images/mine/5uir) | Crystal structure of IRAK4 in complex with compound 11 | 分子名称: | 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Han, S, Chang, J.S. | 登録日 | 2017-01-14 | 公開日 | 2017-05-24 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
|
|
5UNR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5unr by Molmil](/molmil-images/mine/5unr) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | 分子名称: | 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-01-31 | 公開日 | 2017-05-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
5TYI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tyi by Molmil](/molmil-images/mine/5tyi) | Grb7 SH2 with bicyclic peptide containing pY mimetic | 分子名称: | Growth factor receptor-bound protein 7, Peptide inhibitor | 著者 | Watson, G.M, Wilce, M.C.J, Wilce, J.A. | 登録日 | 2016-11-20 | 公開日 | 2017-11-15 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Discovery, Development, and Cellular Delivery of Potent and Selective Bicyclic Peptide Inhibitors of Grb7 Cancer Target. J. Med. Chem., 60, 2017
|
|
5UNV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5unv by Molmil](/molmil-images/mine/5unv) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-7-[3-((methylamino)methyl)phenethyl]quinolin-2-amine | 分子名称: | 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-01-31 | 公開日 | 2017-05-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
6I6Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i6z by Molmil](/molmil-images/mine/6i6z) | |
5UNW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5unw by Molmil](/molmil-images/mine/5unw) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-((methylamino)methyl)benzonitrile | 分子名称: | 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-01-31 | 公開日 | 2017-05-03 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.044 Å) | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
5UO0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uo0 by Molmil](/molmil-images/mine/5uo0) | Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | 分子名称: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-01-31 | 公開日 | 2017-05-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
5UNX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5unx by Molmil](/molmil-images/mine/5unx) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)ethyl)benzonitrile | 分子名称: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-01-31 | 公開日 | 2017-05-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
5UOD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uod by Molmil](/molmil-images/mine/5uod) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-[(2-Amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | 分子名称: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-01-31 | 公開日 | 2017-05-03 | 最終更新日 | 2020-01-01 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
5UIU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uiu by Molmil](/molmil-images/mine/5uiu) | Crystal structure of IRAK4 in complex with compound 30 | 分子名称: | 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Han, S, Chang, J.S. | 登録日 | 2017-01-14 | 公開日 | 2017-05-24 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
|
|
5UNS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uns by Molmil](/molmil-images/mine/5uns) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-01-31 | 公開日 | 2017-05-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
5UIT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uit by Molmil](/molmil-images/mine/5uit) | Crystal structure of IRAK4 in complex with compound 14 | 分子名称: | 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Han, S, Chang, J.S. | 登録日 | 2017-01-14 | 公開日 | 2017-05-24 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
|
|
5UNT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5unt by Molmil](/molmil-images/mine/5unt) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-7-[(3-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | 分子名称: | 4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-01-31 | 公開日 | 2017-05-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
5L97
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l97 by Molmil](/molmil-images/mine/5l97) | |
5UNZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5unz by Molmil](/molmil-images/mine/5unz) | Structure of rat neuronal nitric oxide synthase heme domain in complex with (R)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | 分子名称: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-01-31 | 公開日 | 2017-05-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
5UNU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5unu by Molmil](/molmil-images/mine/5unu) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | 分子名称: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-01-31 | 公開日 | 2017-05-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
|
|
4B7Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4b7y by Molmil](/molmil-images/mine/4b7y) | Crystal structure of the MSL1-MSL2 complex | 分子名称: | MALE-SPECIFIC LETHAL 1 HOMOLOG, MALE-SPECIFIC LETHAL 2 HOMOLOG, ZINC ION | 著者 | Hallacli, E, Lipp, M, Georgiev, P, Spielman, C, Cusack, S, Akhtar, A, Kadlec, J. | 登録日 | 2012-08-24 | 公開日 | 2013-02-06 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | 主引用文献 | Msl1-Mediated Dimerization of the Dosage Compensation Complex is Essential for Male X-Chromosome Regulation in Drosophila. Mol.Cell, 48, 2012
|
|
6H8R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6h8r by Molmil](/molmil-images/mine/6h8r) | CRYSTAL STRUCTURE OF THE HUMAN PROTEIN TYROSINE PHOSPHATASE PTPN5 (STEP) IN COMPLEX WITH COMPOUND 2 | 分子名称: | 3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 5 | 著者 | Hoerer, S, Fiegen, D, Schnapp, G. | 登録日 | 2018-08-03 | 公開日 | 2018-09-26 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (STEP, PTPN5) by a Fragment-like Molecule. J. Med. Chem., 62, 2019
|
|
6H8S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6h8s by Molmil](/molmil-images/mine/6h8s) | |
5L0B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l0b by Molmil](/molmil-images/mine/5l0b) | Crystal Structure of Autotaxin and Compound 1 | 分子名称: | 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | 著者 | Durbin, J.D. | 登録日 | 2016-07-27 | 公開日 | 2016-08-10 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design. Acs Med.Chem.Lett., 7, 2016
|
|
5GNK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gnk by Molmil](/molmil-images/mine/5gnk) | Crystal structure of EGFR 696-988 T790M in complex with LXX-6-34 | 分子名称: | 1,2-ETHANEDIOL, 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one, CHLORIDE ION, ... | 著者 | Yan, X.E, Yun, C.H. | 登録日 | 2016-07-21 | 公開日 | 2017-04-05 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.796 Å) | 主引用文献 | Discovery of (R)-1-(3-(4-Amino-3-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one (CHMFL-EGFR-202) as a Novel Irreversible EGFR Mutant Kinase Inhibitor with a Distinct Binding Mode. J. Med. Chem., 60, 2017
|
|