8BZP
 
 | | JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety | | Descriptor: | 1,2-ETHANEDIOL, 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide, BETA-MERCAPTOETHANOL, ... | | Authors: | Stahlecker, J, Vaas, S, Stehle, T, Boeckler, F.M. | | Deposit date: | 2022-12-15 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery.
J.Med.Chem., 66, 2023
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8A92
 | | p53-Y220C Core Domain in Complex with a Bromo-trifluoro-pyrazole-amine | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-bromanyl-5-(trifluoromethyl)-1H-pyrazol-3-amine, Cellular tumor antigen p53, ... | | Authors: | Stahlecker, J, Braun, M.B, Stehle, T, Boeckler, F.M. | | Deposit date: | 2022-06-27 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Revisiting a challenging p53 binding site: a diversity-optimized HEFLib reveals diverse binding modes in T-p53C-Y220C.
Rsc Med Chem, 13, 2022
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7ZH8
 | | DYRK1a in Complex with a Bromo-Triazolo-Pyridine | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-bromanyl-3H-[1,2,3]triazolo[4,5-b]pyridine, CHLORIDE ION, ... | | Authors: | Dammann, M, Stahlecker, J, Stehle, T, Boeckler, F.M. | | Deposit date: | 2022-04-05 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes.
J.Med.Chem., 65, 2022
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