9F3X
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![BU of 9f3x by Molmil](/molmil-images/mine/9f3x) | |
9F3Y
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![BU of 9f3y by Molmil](/molmil-images/mine/9f3y) | |
9F4F
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![BU of 9f4f by Molmil](/molmil-images/mine/9f4f) | UP1 in complex with Z86417414 | Descriptor: | 2-fluoranyl-~{N}-(1,3,4-thiadiazol-2-yl)benzamide, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-27 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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9F4K
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![BU of 9f4k by Molmil](/molmil-images/mine/9f4k) | UP1 in complex with ZINC72259689 | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, ~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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9F4M
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![BU of 9f4m by Molmil](/molmil-images/mine/9f4m) | UP1 in complex with Z1401276297 | Descriptor: | (5~{R})-7-pyrazin-2-yl-2-oxa-7-azaspiro[4.4]nonane, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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9F4O
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![BU of 9f4o by Molmil](/molmil-images/mine/9f4o) | UP1 in complex with Z991506900 | Descriptor: | (3~{R})-3-methyl-1-(6-methylpyridin-2-yl)piperazine, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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9F4Q
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![BU of 9f4q by Molmil](/molmil-images/mine/9f4q) | UP1 in complex with Z641239276 | Descriptor: | 5-(2-phenylethylamino)pyrimidine-2,4-diol, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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9F51
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![BU of 9f51 by Molmil](/molmil-images/mine/9f51) | UP1 in complex with Z608065044 | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, ~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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9F52
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![BU of 9f52 by Molmil](/molmil-images/mine/9f52) | UP1 in complex with Z734147462 | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, [4-(methylamino)oxan-4-yl]methanol | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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9F55
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![BU of 9f55 by Molmil](/molmil-images/mine/9f55) | UP1 in complex with Z235361315 | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, ~{N}-(3-azanyl-2-methyl-phenyl)propanamide | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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9F5D
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![BU of 9f5d by Molmil](/molmil-images/mine/9f5d) | UP1 in complex with Z641230552 | Descriptor: | 5-[(phenylmethyl)amino]-1~{H}-pyrimidine-2,4-dione, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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9F99
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![BU of 9f99 by Molmil](/molmil-images/mine/9f99) | Crystal structure of MUS81-EME1 bound by compound 10. | Descriptor: | 2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | Authors: | Collie, G.W. | Deposit date: | 2024-05-07 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.803 Å) | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors Acs Med.Chem.Lett., 2024
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9F9A
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![BU of 9f9a by Molmil](/molmil-images/mine/9f9a) | Crystal structure of MUS81-EME1 bound by compound 12. | Descriptor: | 2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | Authors: | Collie, G.W. | Deposit date: | 2024-05-07 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.911 Å) | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors Acs Med.Chem.Lett., 2024
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9F9K
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![BU of 9f9k by Molmil](/molmil-images/mine/9f9k) | Crystal structure of MUS81-EME1 bound by compound 15. | Descriptor: | 5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | Authors: | Collie, G.W. | Deposit date: | 2024-05-07 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.728 Å) | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors Acs Med.Chem.Lett., 2024
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9F9L
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![BU of 9f9l by Molmil](/molmil-images/mine/9f9l) | Crystal structure of MUS81-EME1 bound by compound 16. | Descriptor: | 2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | Authors: | Collie, G.W. | Deposit date: | 2024-05-07 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors Acs Med.Chem.Lett., 2024
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9F9M
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![BU of 9f9m by Molmil](/molmil-images/mine/9f9m) | Crystal structure of MUS81-EME1 bound by compound 21. | Descriptor: | 5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | Authors: | Collie, G.W. | Deposit date: | 2024-05-08 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.469 Å) | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors Acs Med.Chem.Lett., 2024
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9F9Z
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![BU of 9f9z by Molmil](/molmil-images/mine/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 | 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., 2024
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9FA3
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![BU of 9fa3 by Molmil](/molmil-images/mine/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 | 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., 2024
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9FA6
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![BU of 9fa6 by Molmil](/molmil-images/mine/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 | 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., 2024
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9FAD
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![BU of 9fad by Molmil](/molmil-images/mine/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 | 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., 2024
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9FAL
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![BU of 9fal by Molmil](/molmil-images/mine/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 | 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., 2024
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9FAY
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![BU of 9fay by Molmil](/molmil-images/mine/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 | 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., 2024
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9FAZ
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![BU of 9faz by Molmil](/molmil-images/mine/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 | 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., 2024
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9FB2
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![BU of 9fb2 by Molmil](/molmil-images/mine/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 | 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., 2024
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9FBF
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![BU of 9fbf by Molmil](/molmil-images/mine/9fbf) | VDR complex with UG-481 | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2024-05-13 | Release date: | 2024-06-19 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain. J.Med.Chem., 67, 2024
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