5IHC
 
 | | MELK in complex with NVS-MELK12B | | 分子名称: | 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine, Maternal embryonic leucine zipper kinase | | 著者 | Sprague, E.R, Brazell, T. | | 登録日 | 2016-02-29 | | 公開日 | 2016-06-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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6IM6
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... | | 著者 | Zhang, X.L, Su, H.X, Xu, Y.C. | | 登録日 | 2018-10-22 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.702 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6IMT
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | (1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | 著者 | Zhang, X.L, Su, H.X, Xu, Y.C. | | 登録日 | 2018-10-23 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.483 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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5IHA
 | | MELK in complex with NVS-MELK8F | | 分子名称: | 1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine, Maternal embryonic leucine zipper kinase | | 著者 | Sprague, E.R, Brazell, T. | | 登録日 | 2016-02-29 | | 公開日 | 2016-06-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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5IH8
 | | MELK in complex with NVS-MELK1 | | 分子名称: | Maternal embryonic leucine zipper kinase, N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide | | 著者 | Sprague, E.R, Puleo, D.E. | | 登録日 | 2016-02-29 | | 公開日 | 2016-06-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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5IH9
 | | MELK in complex with NVS-MELK8A | | 分子名称: | 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine, Maternal embryonic leucine zipper kinase | | 著者 | Sprague, E.R, Puleo, D.E. | | 登録日 | 2016-02-29 | | 公開日 | 2016-06-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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6PP4
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ... | | 著者 | Chreifi, G, Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PP2
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | 著者 | Chreifi, G, Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PM9
 | | Crystal structure of the core catalytic domain of human O-GlcNAcase bound to MK-8719 | | 分子名称: | (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, O-GlcNAcase TIM-barrel domain, O-GlcNAcase stalk domain | | 著者 | Klein, D.J, Selnick, H.G, Duffy, J.L, McEachern, E.J. | | 登録日 | 2019-07-01 | | 公開日 | 2019-09-18 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.86 Å) | | 主引用文献 | Discovery of MK-8719, a Potent O-GlcNAcase Inhibitor as a Potential Treatment for Tauopathies.
J.Med.Chem., 62, 2019
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6POW
 | | Structure of human endotheial nitric oxide synthase heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine, ... | | 著者 | Chreifi, G, Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PP3
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6POZ
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-isopropoxyphenyl)-4-methylquinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(propan-2-yl)oxy]phenyl}-4-methylquinolin-2-amine, ... | | 著者 | Chreifi, G, Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6POX
 | | Structure of human endothelialnitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine, ... | | 著者 | Chreifi, G, Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.197 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6INM
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | 著者 | Zhang, X.L, Su, H.X, Xu, Y.C. | | 登録日 | 2018-10-26 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.999 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6POY
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-propoxyphenyl)-4-methylquinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine, ... | | 著者 | Chreifi, G, Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PP0
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PP1
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6POV
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine, ... | | 著者 | Chreifi, G, Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.047 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6POU
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(4-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine, GADOLINIUM ATOM, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2019-07-05 | | 公開日 | 2020-04-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.194 Å) | | 主引用文献 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6IMO
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | (1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | 著者 | Zhang, X.L, Su, H.X, Xu, Y.C. | | 登録日 | 2018-10-23 | | 公開日 | 2019-10-23 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6WML
 | | Human TLR8 bound to the potent agonist, GS-9688 (Selgantolimod) | | 分子名称: | (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | | 著者 | Appleby, T.C, Perry, J.K, Mish, M, Villasenor, A.G, Mackman, R.L. | | 登録日 | 2020-04-21 | | 公開日 | 2021-02-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of GS-9688 (Selgantolimod) as a Potent and Selective Oral Toll-Like Receptor 8 Agonist for the Treatment of Chronic Hepatitis B.
J.Med.Chem., 63, 2020
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7MSA
 | | GDC-9545 in complex with estrogen receptor alpha | | 分子名称: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | | 著者 | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | | 登録日 | 2021-05-10 | | 公開日 | 2021-06-02 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer.
J.Med.Chem., 64, 2021
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8T8Q
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | 分子名称: | 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Tang, Y, Nguyen, V, Wilbur, J.D. | | 登録日 | 2023-06-23 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T7Q
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | 分子名称: | 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Tang, Y, Nguyen, V, Wilbur, J.D. | | 登録日 | 2023-06-21 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T6D
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | 分子名称: | (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Tang, Y, Nguyen, V, Wilbur, J.D. | | 登録日 | 2023-06-15 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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