3ZFV
 
 | | Crystal structure of an archaeal CRISPR-associated Cas6 nuclease | | Descriptor: | CRISPR-ASSOCIATED ENDORIBONUCLEASE CAS6 1, GLYCEROL | | Authors: | Reeks, J, Liu, H, White, M.F, Naismith, J.H. | | Deposit date: | 2012-12-12 | | Release date: | 2013-04-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of a Dimeric Crenarchaeal Cas6 Enzyme with an Atypical Active Site for Crispr RNA Processing
Biochem.J., 452, 2013
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3ZC4
 | | The structure of Csa5 from Sulfolobus solfataricus. | | Descriptor: | DI(HYDROXYETHYL)ETHER, SSO1398 | | Authors: | Reeks, J, Anderson, L, White, M.F, Naismith, J.H. | | Deposit date: | 2012-11-15 | | Release date: | 2013-02-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Structure of the Archaeal Cascade Subunit Csa5: Relating the Small Subunits of Crispr Effector Complexes.
RNA Biol., 10, 2013
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9HLA
 | | TRPML1 in complex with compound 9a | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DECANE, ... | | Authors: | Reeks, J, Mahajan, P, Clark, M, Cowan, S.R, Di Daniel, E, Earl, C.P, Fisher, S, Holvey, R.S, Jackson, S.M, Lloyd-Evans, E, Morgillo, C.M, Mortenson, P.N, O'Reilly, M, Richardson, C.J, Schopf, P, Tams, D.M, Waller-Evans, H, Ward, S.E, Whibley, S, Williams, P.A, Johnson, C.N. | | Deposit date: | 2024-12-04 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Enabling High Throughput Electron Cryo-microscopy for Structure-based Design
To Be Published
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9HLB
 | | TRPML1 in complex with compound 10 | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DECANE, ... | | Authors: | Reeks, J, Mahajan, P, Clark, M, Cowan, S.R, Di Daniel, E, Earl, C.P, Fisher, S, Holvey, R.S, Jackson, S.M, Lloyd-Evans, E, Morgillo, C.M, Mortenson, P.N, O'Reilly, M, Richardson, C.J, Schopf, P, Tams, D.M, Waller-Evans, H, Ward, S.E, Whibley, S, Williams, P.A, Johnson, C.N. | | Deposit date: | 2024-12-04 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.1 Å) | | Cite: | Enabling High Throughput Electron Cryo-microscopy for Structure-based Design
To Be Published
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9HL3
 | | TRPML1 in complex with compound 1a | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 2-[2-oxidanylidene-2-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Reeks, J, Mahajan, P, Clark, M, Cowan, S.R, Di Daniel, E, Earl, C.P, Fisher, S, Holvey, R.S, Jackson, S.M, Lloyd-Evans, E, Morgillo, C.M, Mortenson, P.N, O'Reilly, M, Richardson, C.J, Schopf, P, Tams, D.M, Waller-Evans, H, Ward, S.E, Whibley, S, Williams, P.A, Johnson, C.N. | | Deposit date: | 2024-12-04 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.1 Å) | | Cite: | Enabling High Throughput Electron Cryo-microscopy for Structure-based Design
To Be Published
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9HJ8
 | | TRPML1 in complex with compound 5 | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Reeks, J, Mahajan, P, Clark, M, Cowan, S.R, Di Daniel, E, Earl, C.P, Fisher, S, Holvey, R.S, Jackson, S.M, Lloyd-Evans, E, Morgillo, C.M, Mortenson, P.N, O'Reilly, M, Richardson, C.J, Schopf, P, Tams, D.M, Waller-Evans, H, Ward, S.E, Whibley, S, Williams, P.A, Johnson, C.N. | | Deposit date: | 2024-11-28 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.1 Å) | | Cite: | Enabling High Throughput Electron Cryo-microscopy for Structure-based Design
To Be Published
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9HJ6
 | | TRPML1 in complex with compound 2 | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HEXADECANE, ... | | Authors: | Reeks, J, Mahajan, P, Clark, M, Cowan, S.R, Di Daniel, E, Earl, C.P, Fisher, S, Holvey, R.S, Jackson, S.M, Lloyd-Evans, E, Morgillo, C.M, Mortenson, P.N, O'Reilly, M, Richardson, C.J, Schopf, P, Tams, D.M, Waller-Evans, H, Ward, S.E, Whibley, S, Williams, P.A, Johnson, C.N. | | Deposit date: | 2024-11-28 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Enabling High Throughput Electron Cryo-microscopy for Structure-based Design
To Be Published
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9HL4
 | | TRPML1 in complex with compound 3 | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DECANE, ... | | Authors: | Reeks, J, Mahajan, P, Clark, M, Cowan, S.R, Di Daniel, E, Earl, C.P, Fisher, S, Holvey, R.S, Jackson, S.M, Lloyd-Evans, E, Morgillo, C.M, Mortenson, P.N, O'Reilly, M, Richardson, C.J, Schopf, P, Tams, D.M, Waller-Evans, H, Ward, S.E, Whibley, S, Williams, P.A, Johnson, C.N. | | Deposit date: | 2024-12-04 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.1 Å) | | Cite: | Enabling High Throughput Electron Cryo-microscopy for Structure-based Design
To Be Published
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9HL6
 | | TRPML1 in complex with compound 4a | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[[(3R)-3-[1-(4-chloranyl-2-fluoranyl-phenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethyl-benzenesulfonamide, ... | | Authors: | Reeks, J, Mahajan, P, Clark, M, Cowan, S.R, Di Daniel, E, Earl, C.P, Fisher, S, Holvey, R.S, Jackson, S.M, Lloyd-Evans, E, Morgillo, C.M, Mortenson, P.N, O'Reilly, M, Richardson, C.J, Schopf, P, Tams, D.M, Waller-Evans, H, Ward, S.E, Whibley, S, Williams, P.A, Johnson, C.N. | | Deposit date: | 2024-12-04 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Enabling High Throughput Electron Cryo-microscopy for Structure-based Design
To Be Published
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9HLC
 | | TRPML1 in complex with compound 11 | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Reeks, J, Mahajan, P, Clark, M, Cowan, S.R, Di Daniel, E, Earl, C.P, Fisher, S, Holvey, R.S, Jackson, S.M, Lloyd-Evans, E, Morgillo, C.M, Mortenson, P.N, O'Reilly, M, Richardson, C.J, Schopf, P, Tams, D.M, Waller-Evans, H, Ward, S.E, Whibley, S, Williams, P.A, Johnson, C.N. | | Deposit date: | 2024-12-04 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.1 Å) | | Cite: | Enabling High Throughput Electron Cryo-microscopy for Structure-based Design
To Be Published
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9HL8
 | | TRPML1 in complex with compound 8 | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DECANE, ... | | Authors: | Reeks, J, Mahajan, P, Clark, M, Cowan, S.R, Di Daniel, E, Earl, C.P, Fisher, S, Holvey, R.S, Jackson, S.M, Lloyd-Evans, E, Morgillo, C.M, Mortenson, P.N, O'Reilly, M, Richardson, C.J, Schopf, P, Tams, D.M, Waller-Evans, H, Ward, S.E, Whibley, S, Williams, P.A, Johnson, C.N. | | Deposit date: | 2024-12-04 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Enabling High Throughput Electron Cryo-microscopy for Structure-based Design
To Be Published
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9HLD
 | | TRPML1 in complex with compound 13 | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 1-[(8R,9S,13S,14S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Reeks, J, Mahajan, P, Clark, M, Cowan, S.R, Di Daniel, E, Earl, C.P, Fisher, S, Holvey, R.S, Jackson, S.M, Lloyd-Evans, E, Morgillo, C.M, Mortenson, P.N, O'Reilly, M, Richardson, C.J, Schopf, P, Tams, D.M, Waller-Evans, H, Ward, S.E, Whibley, S, Williams, P.A, Johnson, C.N. | | Deposit date: | 2024-12-04 | | Release date: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Enabling High Throughput Electron Cryo-microscopy for Structure-based Design
To Be Published
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2XVO
 | | SSO1725, a protein involved in the CRISPR/Cas pathway | | Descriptor: | BETA-MERCAPTOETHANOL, SSO1725, SULFATE ION | | Authors: | Reeks, J, Liu, H, Naismith, J, White, M, McMahon, S. | | Deposit date: | 2010-10-26 | | Release date: | 2010-12-29 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure and Mechanism of the Cmr Complex for Crispr-Mediated Antiviral Immunity.
Mol.Cell, 45, 2012
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4UD7
 | | Structure of the stapled peptide YS-02 bound to MDM2 | | Descriptor: | MDM2, YS-02 | | Authors: | Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C. | | Deposit date: | 2014-12-08 | | Release date: | 2016-01-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.
J Phys Chem Lett, 7, 2016
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4UE1
 | | Structure of the stapled peptide YS-01 bound to MDM2 | | Descriptor: | E3 UBIQUITIN-PROTEIN LIGASE MDM2, YS-01 | | Authors: | Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C. | | Deposit date: | 2014-12-14 | | Release date: | 2016-01-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.
J Phys Chem Lett, 7, 2016
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6TSH
 | | Beta-galactosidase in complex with deoxygalacto-nojirimycin | | Descriptor: | (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol, Beta-galactosidase, MAGNESIUM ION | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-20 | | Release date: | 2020-01-08 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TTH
 | | PKM2 in complex with L-threonine | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, Pyruvate kinase PKM, THREONINE | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TTQ
 | | PKM2 in complex with Compound 10 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 1-propan-2-yl-3-pyridin-4-yl-urea, Pyruvate kinase PKM | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-30 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TTE
 | | Beta-galactosidase in complex with PETG | | Descriptor: | 2-phenylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, MAGNESIUM ION | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TSK
 | | Beta-galactosidase in complex with L-ribose | | Descriptor: | Beta-galactosidase, MAGNESIUM ION, beta-L-ribopyranose | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-20 | | Release date: | 2020-01-08 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TTF
 | | PKM2 in complex with Compound 5 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 5-hydroxynaphthalene-1-sulfonamide, Pyruvate kinase PKM | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TTI
 | | PKM2 in complex with Compound 6 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, DIMETHYL SULFOXIDE, Pyruvate kinase PKM, ... | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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7BJ6
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Williams, P.A. | | Deposit date: | 2021-01-14 | | Release date: | 2021-04-07 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7BIT
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, 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 (2.13 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7BIV
 | | Inhibitor of MDM2-p53 Interaction | | Descriptor: | 1,2-ETHANEDIOL, 6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Williams, P.A. | | Deposit date: | 2021-01-13 | | Release date: | 2021-04-07 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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