6BSM
 
 | | BMP1 complexed with a reverse hydroxamate - compound 4 | | 分子名称: | Bone morphogenetic protein 1, N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide, ZINC ION | | 著者 | Gampe, R, Shewchuk, L. | | 登録日 | 2017-12-04 | | 公開日 | 2018-08-08 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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6BTO
 | | BMP1 complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid | | 分子名称: | (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ... | | 著者 | Gampe, R, Shewchuk, L. | | 登録日 | 2017-12-07 | | 公開日 | 2018-08-08 | | 最終更新日 | 2019-04-24 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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7C2W
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6BTN
 | | BMP1 complexed with a reverse hydroxymate - compound 1 | | 分子名称: | (3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ... | | 著者 | Gampe, R, Shewchuk, L. | | 登録日 | 2017-12-07 | | 公開日 | 2018-08-08 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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6CYD
 | | PDE2 in complex with compound 7 | | 分子名称: | 1,2-ETHANEDIOL, 3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, MAGNESIUM ION, ... | | 著者 | Lu, J. | | 登録日 | 2018-04-05 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
ACS Med Chem Lett, 9, 2018
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6C0S
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6BTQ
 | | BMP1 complexed with a hydroxamate - compound 2 | | 分子名称: | 1,2-ETHANEDIOL, Bone morphogenetic protein 1, N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide, ... | | 著者 | Gampe, R, Shewchuk, L. | | 登録日 | 2017-12-07 | | 公開日 | 2018-08-08 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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6BQK
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6CUR
 | | Ras:SOS:Ras in complex with a small molecule activator | | 分子名称: | FORMIC ACID, GLYCEROL, GTPase HRas, ... | | 著者 | Phan, J, Abbott, J, Fesik, S.W. | | 登録日 | 2018-03-26 | | 公開日 | 2019-02-06 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Discovery of Quinazolines That Activate SOS1-Mediated Nucleotide Exchange on RAS.
ACS Med Chem Lett, 9, 2018
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6BSL
 | | BMP1 complexed with a reverse hydroxymate - compound 22 | | 分子名称: | 1,2-ETHANEDIOL, Bone morphogenetic protein 1, N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid, ... | | 著者 | Gampe, R, Shewchuk, L. | | 登録日 | 2017-12-04 | | 公開日 | 2018-08-08 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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6CUO
 | | Ras:SOS:Ras in complex with a small molecule activator | | 分子名称: | FORMIC ACID, GLYCEROL, GTPase HRas, ... | | 著者 | Phan, J, Abbott, J, Fesik, S.W. | | 登録日 | 2018-03-26 | | 公開日 | 2019-02-06 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Discovery of Quinazolines That Activate SOS1-Mediated Nucleotide Exchange on RAS.
ACS Med Chem Lett, 9, 2018
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7AEN
 | | Galectin-8 N-terminal carbohydrate recognition domain in complex with methyl 3-O-((7-carboxy)quinolin-2-yl)-methoxy)-beta-D-galactopyranoside | | 分子名称: | CHLORIDE ION, GLYCEROL, Isoform 2 of Galectin-8, ... | | 著者 | Hassan, M, Klavern, V.S, Hakansson, M, Anderluh, M, Tomasic, T, Jakopin, Z, Nilsson, J.U, Kovacic, R, Walse, B, Diehl, C. | | 登録日 | 2020-09-17 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure-Guided Design of d-Galactal Derivatives with High Affinity and Selectivity for the Galectin-8 N-Terminal Domain
Acs Med.Chem.Lett., 12, 2021
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6BQJ
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7B3V
 | | Crystal structure of c-MET bound by compound 3 | | 分子名称: | 3-(3-methyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1~{H}-pyrrolo[3,4-b]pyrrol-6-one, Hepatocyte growth factor receptor | | 著者 | Collie, G.W. | | 登録日 | 2020-12-01 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET.
Acs Med.Chem.Lett., 12, 2021
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7B44
 | | Crystal structure of c-MET bound by compound S1 | | 分子名称: | 5-methoxy-1~{H}-indazole, DIMETHYL SULFOXIDE, Hepatocyte growth factor receptor, ... | | 著者 | Collie, G.W. | | 登録日 | 2020-12-02 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET.
Acs Med.Chem.Lett., 12, 2021
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6B2C
 | | Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (4b) | | 分子名称: | Macrophage migration inhibitory factor, SULFATE ION, {2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid | | 著者 | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | | 登録日 | 2017-09-19 | | 公開日 | 2018-01-03 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor.
ACS Med Chem Lett, 8, 2017
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6D8H
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6D8T
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6CKC
 | | Structure of PRMT5:MEP50 in complex with LLY-283, a potent and selective inhibitor of PRMT5, with antitumor activity | | 分子名称: | 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5 | | 著者 | Antonysamy, S. | | 登録日 | 2018-02-27 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | LLY-283, a Potent and Selective Inhibitor of Arginine Methyltransferase 5, PRMT5, with Antitumor Activity.
ACS Med Chem Lett, 9, 2018
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7B3Q
 | | Crystal structure of c-MET bound by compound 1 | | 分子名称: | 1-(phenylmethyl)-5~{H}-pyrrolo[3,2-c]pyridin-4-one, Hepatocyte growth factor receptor, SULFATE ION | | 著者 | Collie, G.W. | | 登録日 | 2020-12-01 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET.
Acs Med.Chem.Lett., 12, 2021
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7B40
 | | Crystal structure of c-MET bound by compound 6 | | 分子名称: | 3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine, Hepatocyte growth factor receptor | | 著者 | Collie, G.W. | | 登録日 | 2020-12-01 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET.
Acs Med.Chem.Lett., 12, 2021
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7C7B
 | | Crystal structure of human TRAP1 with SJT009 | | 分子名称: | 2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)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 (1.5 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
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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
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6D9O
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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
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