8AOF
 
 | | Specific covalent inhibitor(16) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.615 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
8AO5
 | | Specific covalent inhibitor (6) of ERK2 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.595 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
3COH
 | | Crystal structure of Aurora-A in complex with a pentacyclic inhibitor | | Descriptor: | 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one, Serine/threonine-protein kinase 6 | | Authors: | Wiesmann, C, Raswson, T.E, Cochran, A.G. | | Deposit date: | 2008-03-28 | | Release date: | 2009-02-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A pentacyclic aurora kinase inhibitor (AKI-001) with high in vivo potency and oral bioavailability.
J.Med.Chem., 51, 2008
|
|
5CEM
 | |
8AO4
 | | Specific covalent inhibitor (5) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 1, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.825 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
8AOJ
 | | Specific covalent inhibitor of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one, DIMETHYL SULFOXIDE, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
8AO3
 | | Specific covalent inhibitor of ERK2 | | Descriptor: | 2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.778 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
3D1A
 | |
8AO9
 | | Specific covalent inhibitor(10) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.624 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
5COR
 | |
8AOA
 | | Covalent and non-covalent inhibitor of ERK2 (two sites) | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
8AOC
 | | Specific covalent inhibitor of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
6GIP
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core. | | Descriptor: | 1,2-ETHANEDIOL, 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one, Activin receptor type-1, ... | | Authors: | Williams, E, Hudson, L, Bezerra, G.A, Sorrell, F, Mathea, S, Chen, Z, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-05-14 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
|
|
8AOG
 | | Non-specific covalent inhibitor(17) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.603 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
8AOH
 | | Specific covalent inhibitor(18) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
3D1X
 | | Crystal structure of HIV-1 mutant I54M and inhibitor saquinavir | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Liu, F, Weber, I.T. | | Deposit date: | 2008-05-06 | | Release date: | 2008-06-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
|
|
8AOI
 | | Specific covalent inhibitor(19) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one, Mitogen-activated protein kinase 1, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
5CNC
 | | Ultrafast dynamics in myoglobin: 0.6 ps time delay | | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation.
Science, 350, 2015
|
|
8AO2
 | | Specific covalent inhibitor (3) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.796 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
5CHA
 | |
8AOD
 | | Specific covalent inhibitor(14) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one, 4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
8AXX
 | | Expanded Coxsackievirus A9 after treatment with endosomal ionic buffer | | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3 | | Authors: | Domanska, A, Plavec, Z, Ruokolainen, V, Loflund, B, Marjomaki, V.S, Butcher, S.J. | | Deposit date: | 2022-09-01 | | Release date: | 2022-10-19 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural Studies Reveal that Endosomal Cations Promote Formation of Infectious Coxsackievirus A9 A-Particles, Facilitating RNA and VP4 Release.
J.Virol., 96, 2022
|
|
6GOI
 | | X-ray structure of the adduct formed upon reaction of lysozyme with a Pd(II) complex bearing N,N-pyridylbenzimidazole derivative with an alkylated triphenylphosphonium cation | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | | Authors: | Merlino, A, Ferraro, G. | | Deposit date: | 2018-06-01 | | Release date: | 2018-07-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Exploring the interactions between model proteins and Pd(ii) or Pt(ii) compounds bearing charged N,N-pyridylbenzimidazole bidentate ligands by X-ray crystallography.
Dalton Trans, 47, 2018
|
|
8AO7
 | | Specific covalent inhibitor (8) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
8AOE
 | | Specific covalent inhibitor(15) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.687 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
|
|
