8RZW
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![BU of 8rzw by Molmil](/molmil-images/mine/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
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![BU of 8s06 by Molmil](/molmil-images/mine/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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8RZY
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![BU of 8rzy by Molmil](/molmil-images/mine/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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8S07
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![BU of 8s07 by Molmil](/molmil-images/mine/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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8S0I
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![BU of 8s0i by Molmil](/molmil-images/mine/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
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![BU of 8s01 by Molmil](/molmil-images/mine/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: | 2024-04-10 | 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
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![BU of 8s0q by Molmil](/molmil-images/mine/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: | 2024-04-10 | 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
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![BU of 8s0k by Molmil](/molmil-images/mine/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
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![BU of 8s0s by Molmil](/molmil-images/mine/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: | 2024-04-10 | 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
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![BU of 8s0h by Molmil](/molmil-images/mine/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: | 2024-04-10 | 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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8S04
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![BU of 8s04 by Molmil](/molmil-images/mine/8s04) | A fragment-based inhibitor of SHP2 | Descriptor: | N-(1H-indol-7-yl)methanesulfonamide, 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 (1.89 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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2XD6
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![BU of 2xd6 by Molmil](/molmil-images/mine/2xd6) | Hsp90 complexed with a resorcylic acid macrolactone. | Descriptor: | (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H, Moody, C.J. | Deposit date: | 2010-04-29 | Release date: | 2010-08-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Inhibition of Hsp90 with Resorcylic Acid Macrolactones. Synthesis and Binding Studies. Chemistry, 16, 2010
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3KXO
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![BU of 3kxo by Molmil](/molmil-images/mine/3kxo) | An orally active inhibitor bound at the active site of HPGDS | Descriptor: | 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide, GLUTATHIONE, Glutathione-requiring prostaglandin D synthase, ... | Authors: | Kiefer, J.R, Day, J.E, Thorarensen, A. | Deposit date: | 2009-12-03 | Release date: | 2010-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of an oral potent selective inhibitor of hematopoietic prostaglandin D synthase TO BE PUBLISHED
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5BVN
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![BU of 5bvn by Molmil](/molmil-images/mine/5bvn) | Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5BVK
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![BU of 5bvk by Molmil](/molmil-images/mine/5bvk) | Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | 1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea, Epithelial discoidin domain-containing receptor 1, IODIDE ION | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5BVO
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![BU of 5bvo by Molmil](/molmil-images/mine/5bvo) | Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5BVW
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![BU of 5bvw by Molmil](/molmil-images/mine/5bvw) | Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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7NR3
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![BU of 7nr3 by Molmil](/molmil-images/mine/7nr3) | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M. | Deposit date: | 2021-03-02 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7NQQ
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![BU of 7nqq by Molmil](/molmil-images/mine/7nqq) | |
7NR9
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![BU of 7nr9 by Molmil](/molmil-images/mine/7nr9) | |
7NR5
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![BU of 7nr5 by Molmil](/molmil-images/mine/7nr5) | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A. | Deposit date: | 2021-03-03 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.766 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7NR8
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![BU of 7nr8 by Molmil](/molmil-images/mine/7nr8) | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | O'Reilly, M, Cleasby, A. | Deposit date: | 2021-03-03 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.627 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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7NQW
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![BU of 7nqw by Molmil](/molmil-images/mine/7nqw) | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | Authors: | O'Reilly, M. | Deposit date: | 2021-03-02 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.775 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
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3LXN
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![BU of 3lxn by Molmil](/molmil-images/mine/3lxn) | |
3LXP
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![BU of 3lxp by Molmil](/molmil-images/mine/3lxp) | |