6XEC
| STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH KETONE INHIBITOR (COMPOUND O) | Descriptor: | (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Clausen, D. | Deposit date: | 2020-06-12 | Release date: | 2020-08-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6XEB
| STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH KETONE INHIBITOR (COMPOUND E) | Descriptor: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Clausen, D. | Deposit date: | 2020-06-12 | Release date: | 2020-08-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6WBW
| Structure of Human HDAC2 in complex with an ethyl ketone inhibitor | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2020-03-27 | Release date: | 2020-05-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6WBZ
| Structure of Human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2020-03-28 | Release date: | 2020-05-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 30, 2020
|
|
7JS8
| STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2020-08-14 | Release date: | 2021-08-11 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.634 Å) | Cite: | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity. J.Med.Chem., 64, 2021
|
|
6XDM
| |
7MOY
| Structure of HDAC2 in complex with an inhibitor (compound 19) | Descriptor: | (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
|
|
7MOT
| Structure of HDAC2 in complex with an inhibitor (compound 9) | Descriptor: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
|
|
7MOS
| Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | Descriptor: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.704 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
|
|
7MOX
| Structure of HDAC2 in complex with an inhibitor (compound 14) | Descriptor: | (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
|
|
7MOZ
| Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25) | Descriptor: | (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name), CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.543 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
|
|