9FO5
 
 | | Coxsackievirus A9 bound with compound 19 (CL313) | | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | | Authors: | Plavec, Z, Butcher, S.J, Mitchell, C, Buckner, C. | | Deposit date: | 2024-06-11 | | Release date: | 2024-10-02 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.69 Å) | | Cite: | SAR Analysis of Novel Coxsackie virus A9 Capsid Binders.
J.Med.Chem., 67, 2024
|
|
9FL0
 | | Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors | | Descriptor: | Bcl-2-related protein A1, ~{N}-[(4-chlorophenyl)methyl]-~{N}-(4-fluorophenyl)prop-2-enamide | | Authors: | Hargreaves, D. | | Deposit date: | 2024-06-04 | | Release date: | 2024-10-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
|
|
7SUF
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 06 | | Descriptor: | 1,2-ETHANEDIOL, 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
|
|
7SUJ
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24 | | Descriptor: | (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
|
|
7SUH
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 15 | | Descriptor: | 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
|
|
7SUI
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22 | | Descriptor: | (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.119 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
|
|
7SUG
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
|
|
6JNO
 | | RXRa structure complexed with CU-6PMN | | Descriptor: | 7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid, Retinoic acid receptor RXR-alpha | | Authors: | Kawasaki, M, Nakano, S, Motoyama, T, Yamada, S, Watanabe, M, Takamura, Y, Fujihara, M, Tokiwa, H, Kakuta, H, Ito, S. | | Deposit date: | 2019-03-17 | | Release date: | 2019-11-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Competitive Binding Assay with an Umbelliferone-Based Fluorescent Rexinoid for Retinoid X Receptor Ligand Screening.
J.Med.Chem., 62, 2019
|
|
8I71
 | | Hepatitis B virus core protein Y132A mutant in complex with Linvencorvir (RG7907), a Hepatitis B Virus (HBV) Core Protein Allosteric Modulator (CpAM) | | Descriptor: | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid, CHLORIDE ION, Capsid protein, ... | | Authors: | Zhou, Z, Xu, Z.H. | | Deposit date: | 2023-01-30 | | Release date: | 2023-03-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Linvencorvir (RG7907), a Hepatitis B Virus Core Protein Allosteric Modulator, for the Treatment of Chronic HBV Infection.
J.Med.Chem., 66, 2023
|
|
8CK3
 | | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | | Authors: | Musil, D, Lehmannn, M, Diehl, L. | | Deposit date: | 2023-02-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
|
|
8A2A
 | | EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide (form 2) | | Descriptor: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, Epidermal growth factor receptor, SULFATE ION | | Authors: | Kuglstatter, A, Ehler, A. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
|
|
8CK4
 | | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (4S)-1-(3,5-difluorophenyl)-5,5-difluoro-3-methanesulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol | | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | | Authors: | Musil, D. | | Deposit date: | 2023-02-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
|
|
8CK8
 | |
8A27
 | | EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide | | Descriptor: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, Epidermal growth factor receptor, ... | | Authors: | Kuglstatter, A, Ehler, A. | | Deposit date: | 2022-06-02 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
|
|
7P58
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.886 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7P5E
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Davies, T.G, Cleasby, A. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.874 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7P5I
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Davies, T.G, Cleasby, A. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7P5F
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7P5N
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7P5P
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7P5K
 | | Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | | Descriptor: | 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2021-07-14 | | Release date: | 2021-11-17 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7ARG
 | | Notum in complex with ARUK3002704 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Jones, E.Y. | | Deposit date: | 2020-10-24 | | Release date: | 2021-08-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Structural Insights into Notum Covalent Inhibition.
J.Med.Chem., 64, 2021
|
|
7AIY
 | | Crystal structure of human butyrylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | | Descriptor: | 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Cholinesterase | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2020-09-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.937 Å) | | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
|
|
8A2B
 | | EGFR kinase domain (L858R/V948R) in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide | | Descriptor: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, Epidermal growth factor receptor | | Authors: | Kuglstatter, A, Ehler, A. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
|
|
8A2D
 | | EGFR kinase domain (L858R/V948R) in complex with 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-thiazol-2-yl-acetamide | | Descriptor: | (2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kuglstatter, A, Ehler, A. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
|
|
