6M9L
 
 | | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10 | | 分子名称: | 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, Mitogen-activated protein kinase 14 | | 著者 | Lane, W, Okada, K. | | 登録日 | 2018-08-23 | | 公開日 | 2019-04-17 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1.
Chemmedchem, 14, 2019
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5URM
 | | Crystal structure of human BRR2 in complex with T-1206548 | | 分子名称: | 3-(5-{[(2R)-5-amino-2-cyclohexyl-7-oxo-2,3-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]methyl}furan-2-yl)benzoic acid, U5 small nuclear ribonucleoprotein 200 kDa helicase | | 著者 | Klein, M.G, Tjhen, R, Qin, L. | | 登録日 | 2017-02-11 | | 公開日 | 2017-07-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.
J. Med. Chem., 60, 2017
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5URJ
 | | Crystal structure of human BRR2 in complex with T-3905516 | | 分子名称: | 6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione, GLYCEROL, U5 small nuclear ribonucleoprotein 200 kDa helicase | | 著者 | Klein, M.G, Tjhen, R, Qin, L. | | 登録日 | 2017-02-10 | | 公開日 | 2017-07-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.
J. Med. Chem., 60, 2017
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5URK
 | | Crystal structure of human BRR2 in complex with T-3935799 | | 分子名称: | 6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione, GLYCEROL, U5 small nuclear ribonucleoprotein 200 kDa helicase | | 著者 | Qin, L, Tjhen, R, Klein, M.G. | | 登録日 | 2017-02-10 | | 公開日 | 2017-07-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2.
J. Med. Chem., 60, 2017
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3VNT
 | | Crystal Structure of the Kinase domain of Human VEGFR2 with a [1,3]thiazolo[5,4-b]pyridine derivative | | 分子名称: | 1,2-ETHANEDIOL, 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide, Vascular endothelial growth factor receptor 2 | | 著者 | Oki, H. | | 登録日 | 2012-01-17 | | 公開日 | 2012-04-11 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors. 1. Exploration of [5,6]-fused bicyclic scaffolds
J.Med.Chem., 55, 2012
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7DBJ
 | | Crystal structure of human LDHB in complex with NADH, oxamate, and AXKO-0046 | | 分子名称: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-lactate dehydrogenase B chain, ... | | 著者 | Sogabe, S, Miwa, M. | | 登録日 | 2020-10-20 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.551 Å) | | 主引用文献 | Identification of the first highly selective inhibitor of human lactate dehydrogenase B.
Sci Rep, 11, 2021
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7DBK
 | | Crystal structure of human LDHB in complex with NADH | | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GLYCEROL, L-lactate dehydrogenase B chain | | 著者 | Sogabe, S, Miwa, M. | | 登録日 | 2020-10-20 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.802 Å) | | 主引用文献 | Identification of the first highly selective inhibitor of human lactate dehydrogenase B.
Sci Rep, 11, 2021
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3WIZ
 | | Crystal structure of Bcl-xL in complex with compound 10 | | 分子名称: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Bcl-2-like protein 1, PHOSPHATE ION | | 著者 | Sogabe, S, Igaki, S, Hayano, Y. | | 登録日 | 2013-09-26 | | 公開日 | 2013-11-27 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins.
J.Med.Chem., 56, 2013
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5TA6
 | | Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor. | | 分子名称: | 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK1, ZINC ION | | 著者 | Skene, R.J, Hosfield, D.J. | | 登録日 | 2016-09-09 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5V7T
 | | crystal structure of PARP14 bound to N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine inhibitor | | 分子名称: | N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine, Poly [ADP-ribose] polymerase 14 | | 著者 | saikatendu, k.s, Hirozane, M. | | 登録日 | 2017-03-20 | | 公開日 | 2017-05-03 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Identification of PARP14 inhibitors using novel methods for detecting auto-ribosylation.
Biochem. Biophys. Res. Commun., 486, 2017
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5TA8
 | | Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor | | 分子名称: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK1, ZINC ION | | 著者 | Skene, R.J, Hosfield, D.J. | | 登録日 | 2016-09-09 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5V7W
 | | Crystal structure of human PARP14 bound to 2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one inhibitor | | 分子名称: | 2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Poly [ADP-ribose] polymerase 14 | | 著者 | saikatendu, k.s, Hirozane, M. | | 登録日 | 2017-03-20 | | 公開日 | 2017-05-10 | | 最終更新日 | 2018-11-14 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Identification of PARP14 inhibitors using novel methods for detecting auto-ribosylation.
Biochem. Biophys. Res. Commun., 486, 2017
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5VAD
 | | Crystal structure of human Prolyl-tRNA synthetase (PRS) in complex with inhibitor | | 分子名称: | 3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, PROLINE, ... | | 著者 | Okada, K, Skene, R.J. | | 登録日 | 2017-03-24 | | 公開日 | 2017-05-31 | | 最終更新日 | 2017-06-07 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | Discovery of a novel prolyl-tRNA synthetase inhibitor and elucidation of its binding mode to the ATP site in complex with l-proline.
Biochem. Biophys. Res. Commun., 488, 2017
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4I4F
 | | Structure of Focal Adhesion Kinase catalytic domain in complex with an allosteric binding pyrazolobenzothiazine compound. | | 分子名称: | Focal adhesion kinase 1, ISOPROPYL ALCOHOL, N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide | | 著者 | Skene, R.J, Hosfield, D.J. | | 登録日 | 2012-11-27 | | 公開日 | 2013-02-06 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structure-based discovery of cellular-active allosteric inhibitors of FAK.
Bioorg.Med.Chem.Lett., 23, 2013
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4I4E
 | | Structure of Focal Adhesion Kinase catalytic domain in complex with hinge binding pyrazolobenzothiazine compound. | | 分子名称: | Focal adhesion kinase 1, [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone | | 著者 | Skene, R.J, Hosfield, D.J. | | 登録日 | 2012-11-27 | | 公開日 | 2013-03-06 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structure-based discovery of cellular-active allosteric inhibitors of FAK.
Bioorg.Med.Chem.Lett., 23, 2013
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3WIX
 | | Crystal structure of Mcl-1 in complex with compound 4 | | 分子名称: | 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Sogabe, S, Igaki, S, Hayano, Y. | | 登録日 | 2013-09-26 | | 公開日 | 2013-11-27 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins.
J.Med.Chem., 56, 2013
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3WIY
 | | Crystal structure of Mcl-1 in complex with compound 10 | | 分子名称: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Sogabe, S, Igaki, S, Hayano, Y. | | 登録日 | 2013-09-26 | | 公開日 | 2013-11-27 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins.
J.Med.Chem., 56, 2013
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5W49
 | | The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to oxadiazole inhibitor | | 分子名称: | (4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone, 1,2-ETHANEDIOL, Adenosylhomocysteinase, ... | | 著者 | Dougan, D.R, Lawson, J.D, Lane, W. | | 登録日 | 2017-06-09 | | 公開日 | 2017-06-28 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Biochem. Biophys. Res. Commun., 491, 2017
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