6BSM
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![BU of 6bsm by Molmil](/molmil-images/mine/6bsm) | BMP1 complexed with a reverse hydroxamate - compound 4 | Descriptor: | Bone morphogenetic protein 1, N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide, ZINC ION | Authors: | Gampe, R, Shewchuk, L. | Deposit date: | 2017-12-04 | Release date: | 2018-08-08 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1. ACS Med Chem Lett, 9, 2018
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6BTO
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![BU of 6bto by Molmil](/molmil-images/mine/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 | Descriptor: | (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, ... | Authors: | Gampe, R, Shewchuk, L. | Deposit date: | 2017-12-07 | Release date: | 2018-08-08 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1. ACS Med Chem Lett, 9, 2018
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7C2W
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6BTN
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![BU of 6btn by Molmil](/molmil-images/mine/6btn) | BMP1 complexed with a reverse hydroxymate - compound 1 | Descriptor: | (3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ... | Authors: | Gampe, R, Shewchuk, L. | Deposit date: | 2017-12-07 | Release date: | 2018-08-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1. ACS Med Chem Lett, 9, 2018
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6CYD
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![BU of 6cyd by Molmil](/molmil-images/mine/6cyd) | PDE2 in complex with compound 7 | Descriptor: | 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, ... | Authors: | Lu, J. | Deposit date: | 2018-04-05 | Release date: | 2018-09-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | 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
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![BU of 6btq by Molmil](/molmil-images/mine/6btq) | BMP1 complexed with a hydroxamate - compound 2 | Descriptor: | 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, ... | Authors: | Gampe, R, Shewchuk, L. | Deposit date: | 2017-12-07 | Release date: | 2018-08-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1. ACS Med Chem Lett, 9, 2018
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6BQK
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6CUR
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![BU of 6cur by Molmil](/molmil-images/mine/6cur) | Ras:SOS:Ras in complex with a small molecule activator | Descriptor: | FORMIC ACID, GLYCEROL, GTPase HRas, ... | Authors: | Phan, J, Abbott, J, Fesik, S.W. | Deposit date: | 2018-03-26 | Release date: | 2019-02-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery of Quinazolines That Activate SOS1-Mediated Nucleotide Exchange on RAS. ACS Med Chem Lett, 9, 2018
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6BSL
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![BU of 6bsl by Molmil](/molmil-images/mine/6bsl) | BMP1 complexed with a reverse hydroxymate - compound 22 | Descriptor: | 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, ... | Authors: | Gampe, R, Shewchuk, L. | Deposit date: | 2017-12-04 | Release date: | 2018-08-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1. ACS Med Chem Lett, 9, 2018
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6CUO
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![BU of 6cuo by Molmil](/molmil-images/mine/6cuo) | Ras:SOS:Ras in complex with a small molecule activator | Descriptor: | FORMIC ACID, GLYCEROL, GTPase HRas, ... | Authors: | Phan, J, Abbott, J, Fesik, S.W. | Deposit date: | 2018-03-26 | Release date: | 2019-02-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery of Quinazolines That Activate SOS1-Mediated Nucleotide Exchange on RAS. ACS Med Chem Lett, 9, 2018
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7AEN
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![BU of 7aen by Molmil](/molmil-images/mine/7aen) | Galectin-8 N-terminal carbohydrate recognition domain in complex with methyl 3-O-((7-carboxy)quinolin-2-yl)-methoxy)-beta-D-galactopyranoside | Descriptor: | CHLORIDE ION, GLYCEROL, Isoform 2 of Galectin-8, ... | Authors: | Hassan, M, Klavern, V.S, Hakansson, M, Anderluh, M, Tomasic, T, Jakopin, Z, Nilsson, J.U, Kovacic, R, Walse, B, Diehl, C. | Deposit date: | 2020-09-17 | Release date: | 2021-07-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 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
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![BU of 7b3v by Molmil](/molmil-images/mine/7b3v) | Crystal structure of c-MET bound by compound 3 | Descriptor: | 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 | Authors: | Collie, G.W. | Deposit date: | 2020-12-01 | Release date: | 2020-12-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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7B44
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![BU of 7b44 by Molmil](/molmil-images/mine/7b44) | Crystal structure of c-MET bound by compound S1 | Descriptor: | 5-methoxy-1~{H}-indazole, DIMETHYL SULFOXIDE, Hepatocyte growth factor receptor, ... | Authors: | Collie, G.W. | Deposit date: | 2020-12-02 | Release date: | 2020-12-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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6B2C
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![BU of 6b2c by Molmil](/molmil-images/mine/6b2c) | Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (4b) | Descriptor: | 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 | Authors: | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2017-09-19 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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
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![BU of 6ckc by Molmil](/molmil-images/mine/6ckc) | Structure of PRMT5:MEP50 in complex with LLY-283, a potent and selective inhibitor of PRMT5, with antitumor activity | Descriptor: | 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | Antonysamy, S. | Deposit date: | 2018-02-27 | Release date: | 2018-05-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 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
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![BU of 7b3q by Molmil](/molmil-images/mine/7b3q) | Crystal structure of c-MET bound by compound 1 | Descriptor: | 1-(phenylmethyl)-5~{H}-pyrrolo[3,2-c]pyridin-4-one, Hepatocyte growth factor receptor, SULFATE ION | Authors: | Collie, G.W. | Deposit date: | 2020-12-01 | Release date: | 2020-12-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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7B40
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![BU of 7b40 by Molmil](/molmil-images/mine/7b40) | Crystal structure of c-MET bound by compound 6 | Descriptor: | 3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2020-12-01 | Release date: | 2020-12-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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7C7B
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![BU of 7c7b by Molmil](/molmil-images/mine/7c7b) | Crystal structure of human TRAP1 with SJT009 | Descriptor: | 2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol, Heat shock protein 75 kDa, mitochondrial | Authors: | Kim, D, Yang, S, Yoon, N.G, Park, E, Kim, S.Y, Kang, B.H, Lee, C, Kang, S. | Deposit date: | 2020-05-24 | Release date: | 2021-05-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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
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![BU of 7c7c by Molmil](/molmil-images/mine/7c7c) | Crystal structure of human TRAP1 with SJT104 | Descriptor: | 2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol, Heat shock protein 75 kDa, mitochondrial | Authors: | Kim, D, Yang, S, Yoon, N.G, Park, E, Kim, S.Y, Kang, B.H, Lee, C, Kang, S. | Deposit date: | 2020-05-24 | Release date: | 2021-05-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | 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
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![BU of 6dcg by Molmil](/molmil-images/mine/6dcg) | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | Descriptor: | (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 | Authors: | 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. | Deposit date: | 2018-05-06 | Release date: | 2018-08-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology. ACS Med Chem Lett, 9, 2018
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