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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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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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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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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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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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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6H6R
 | | Fragment Derived XIAP inhibitor | | Descriptor: | 2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2018-07-30 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660).
J. Med. Chem., 61, 2018
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6H6Q
 | | Fragment Derived XIAP inhibitor | | Descriptor: | 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Williams, P.A. | | Deposit date: | 2018-07-30 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660).
J. Med. Chem., 61, 2018
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8S0P
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0O
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine, FORMIC ACID, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.834 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0J
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8RZW
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3,5-bis(chloranyl)pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S06
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 1H-pyrrolo[3,2-b]pyridin-7-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S07
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 7-azanyl-N-pyridin-3-yl-3H-pyrrolo[3,2-b]pyridine-2-carboxamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8RZY
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 1H-pyrrolo[3,2-b]pyridin-5-amine, DIMETHYL SULFOXIDE, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0I
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-phenyl-1H-pyrrolo[3,2-b]pyridine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.929 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S01
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-(4-chlorophenyl)-1H-pyrazole, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0Q
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | (1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.872 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0K
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0S
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | (1R,5S)-8-[7-(4-chloranyl-2-methyl-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0H
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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