7QZY
 
 | | ATAD2 in complex with FragLite29 | | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1-(2-methoxyethyl)pyridin-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-02-01 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7R05
 | | ATAD2 in complex with PepLite-Ile | | Descriptor: | (2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-02-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7R0Y
 | | ATAD2 in complex with PepLite-Glu | | Descriptor: | (2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-02-02 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7QZZ
 | | ATAD2 in complex with FragLite31 | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-02-01 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7R00
 | | ATAD2 in complex with FragLite33 | | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-02-01 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6Q4B
 | | CDK2 in complex with FragLite13 | | Descriptor: | 5-bromanylpyrimidine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4J
 | | CDK2 in complex with FragLite34 | | Descriptor: | 2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q3C
 | | CDK2 in complex with FragLite1 | | Descriptor: | 4-bromo-1H-pyrazole, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q3B
 | | CDK2 in complex with FragLite2 | | Descriptor: | 4-IODOPYRAZOLE, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q49
 | | CDK2 in complex with FragLite6 | | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4G
 | | CDK2 in complex with FragLite37 | | Descriptor: | 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4E
 | | CDK2 in complex with FragLite33 | | Descriptor: | 6-iodanyl-7~{H}-purin-2-amine, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4K
 | | CDK2 in complex with FragLite38 | | Descriptor: | (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q3F
 | | CDK2 in complex with FragLite2 | | Descriptor: | 4-bromanylpyridin-2-amine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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7ZA8
 | | BRD4 in complex with FragLite6 | | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Isoform C of Bromodomain-containing protein 4 | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-03-22 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6Q4D
 | | CDK2 in complex with FragLite31 | | Descriptor: | 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4A
 | | CDK2 in complex with FragLite14 | | Descriptor: | 5-iodanylpyrimidine, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4C
 | | CDK2 in complex with FragLite16 | | Descriptor: | 4-bromanyl-1,8-naphthyridine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4I
 | | CDK2 in complex with FragLite35 | | Descriptor: | 2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4F
 | | CDK2 in complex with FragLite32 | | Descriptor: | Cyclin-dependent kinase 2, PYRIDINE-2,6-DIAMINE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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7ZPC
 | | CDK2 in complex 9K-DOS | | Descriptor: | Cyclin-dependent kinase 2, ~{N}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide | | Authors: | Watt, J.E, Martin, M.P, Noble, M.E.N. | | Deposit date: | 2022-04-27 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Build-Couple-Transform: A Paradigm for Lead-like Library Synthesis with Scaffold Diversity.
J.Med.Chem., 65, 2022
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6Q48
 | | CDK2 in complex with FragLite7 | | Descriptor: | 4-iodanyl-3~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4H
 | | CDK2 in complex with FragLite36 | | Descriptor: | 2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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7Z9I
 | | ATAD2 in complex with PepLite-Ala | | Descriptor: | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-03-21 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7Z9U
 | | ATAD2 in complex with Acetyl-Lys | | Descriptor: | (2S)-2,6-diacetamido-N-methyl-hexanamide, 1,2-ETHANEDIOL, ARGININE, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-03-21 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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