7BJ0
 
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | (3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Williams, P.A. | | Deposit date: | 2021-01-13 | | Release date: | 2021-04-07 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7BMG
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Williams, P.A. | | Deposit date: | 2021-01-20 | | Release date: | 2021-04-07 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
7BIR
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | 1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Williams, P.A. | | Deposit date: | 2021-01-13 | | Release date: | 2021-04-07 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
|
|
6SG4
 | | Structure of CDK2/cyclin A M246Q, S247EN | | Descriptor: | Cyclin-A2, Cyclin-dependent kinase 2 | | Authors: | Salamina, M, Basle, A, Massa, B, Noble, M.E.M, Endicott, J.A. | | Deposit date: | 2019-08-02 | | Release date: | 2021-01-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discriminative SKP2 Interactions with CDK-Cyclin Complexes Support a Cyclin A-Specific Role in p27KIP1 Degradation.
J.Mol.Biol., 433, 2021
|
|
8A0B
 | | Inhibitor binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-27 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.746 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
7ZZO
 | | HDAC2 in complex with an inhibitor | | Descriptor: | 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
7ZZU
 | | Inhibitory Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
7ZZT
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
7ZZP
 | | Structure of HDAC2 complexed with an inhibitory ligand | | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
7ZZR
 | | HDAC2 in complex with inhibitory ligand | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.168 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
7ZZW
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
7ZZS
 | | HDAC2 complexed with an inhibitory ligand | | Descriptor: | (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one, 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
9F9Z
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | (2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-09 | | Release date: | 2024-07-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.279 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 67, 2024
|
|
9FDI
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(phenylmethyl)piperidine, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-17 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 67, 2024
|
|
9FAY
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 67, 2024
|
|
9FB2
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-11 | | Release date: | 2024-07-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 67, 2024
|
|
9FA3
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 67, 2024
|
|
9FAL
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 67, 2024
|
|
9FA6
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 67, 2024
|
|
9FAD
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 67, 2024
|
|
9FAZ
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 67, 2024
|
|
