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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
8QUH
 | | Hexameric HIV-1 CA in complex with DDD00057456 | | Descriptor: | 4-methylquinolin-2-ol, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
8QUI
 | | Hexameric HIV-1 CA in complex with DDD00024969 | | Descriptor: | Spacer peptide 1, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
8QUX
 | | Hexameric HIV-1 CA in complex with DDD00100333 | | Descriptor: | 1,2-ETHANEDIOL, 4-benzyl-3,4-dihydroquinoxalin-2(1H)-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
8QV9
 | | Hexameric HIV-1 CA in complex with DDD01829021 | | Descriptor: | 1,2-ETHANEDIOL, 7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
8QUK
 | | Hexameric HIV-1 CA in complex with DDD00100439 | | Descriptor: | (phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate, 1,2-ETHANEDIOL, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
8QV4
 | | Hexameric HIV-1 CA in complex with DDD01728503 | | Descriptor: | 1,2-ETHANEDIOL, Spacer peptide 1, ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
8QUY
 | | Hexameric HIV-1 CA in complex with DDD01728501 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
8QVA
 | | Hexameric HIV-1 CA in complex with DDD01829894 | | Descriptor: | 1,2-ETHANEDIOL, 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
8QUB
 | | Hexameric HIV-1 CA in complex with DDD00074110 | | Descriptor: | (1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
8QUJ
 | | Hexameric HIV-1 CA in complex with DDD00100452 | | Descriptor: | 1,2-ETHANEDIOL, 3-(phenylmethyl)-1~{H}-imidazol-2-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
8QUL
 | | Hexameric HIV-1 CA in complex with DDD00100555 | | Descriptor: | 3-(BENZYLOXY)PYRIDIN-2-AMINE, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
