7LZ7
 
 | | Tubulin-RB3_SLD-TTL in complex with compound 5k | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2021-03-09 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | X-ray Crystallography-Guided Design, Antitumor Efficacy, and QSAR Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone as a Potent Tubulin Polymerization Inhibitor.
J.Med.Chem., 64, 2021
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7LZ8
 | | Tubulin-RB3_SLD-TTL in complex with compound 5t | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2021-03-09 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | X-ray Crystallography-Guided Design, Antitumor Efficacy, and QSAR Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone as a Potent Tubulin Polymerization Inhibitor.
J.Med.Chem., 64, 2021
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3TYA
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6XER
 | | Tubulin-RB3_SLD in complex with colchicine | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-06-13 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents.
J.Med.Chem., 64, 2021
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6XET
 | | Tubulin-RB3_SLD in complex with compound 60c | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-06-13 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents.
J.Med.Chem., 64, 2021
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6XES
 | | Tubulin-RB3_SLD in complex with compound 40a | | Descriptor: | DIMETHYL SULFOXIDE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-06-13 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents.
J.Med.Chem., 64, 2021
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6DDJ
 | | Crystal Structure of the human BRD2 BD2 bromodimain in complex with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2 | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-10 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Cancer Res., 80, 2020
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6DB0
 | | N-Terminal bromodomain of Human BRD2 with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-02 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | N-Terminal bromodomain of Human BRD2 with a Tetrahydroquinoline analogue
To Be Published
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6DBC
 | | Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one, Bromodomain-containing protein 2 | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-03 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue
To Be Published
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7TTD
 | | Tubulin-RB3_SLD in complex with compound 12e | | Descriptor: | 7-methoxy-4-[2-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2022-02-01 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo.
Acs Pharmacol Transl Sci, 6, 2023
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7TTF
 | | Tubulin-RB3_SLD in complex with compound 12k | | Descriptor: | 7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2022-02-01 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo.
Acs Pharmacol Transl Sci, 6, 2023
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7TTE
 | | Tubulin-RB3_SLD in complex with compound 12j | | Descriptor: | 4-[2-(cyclopropylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2022-02-01 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Pyrimidine Dihydroquinoxalinone Derivatives as Tubulin Colchicine Site-Binding Agents That Displayed Potent Anticancer Activity Both In Vitro and In Vivo.
Acs Pharmacol Transl Sci, 6, 2023
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6DDI
 | | Crystal Structure of the human BRD2 BD1 bromodomain in complex with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-10 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Cancer Res., 80, 2020
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7UES
 | | PANK3 complex structure with compound PZ-4202 | | Descriptor: | MAGNESIUM ION, N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-22 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
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7UER
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7UEV
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7UEQ
 | | PANK3 complex structure with compound PZ-4061 | | Descriptor: | 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-22 | | Release date: | 2023-03-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators.
J.Med.Chem., 67, 2024
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7UET
 | | PANK3 complex structure with compound PZ-4140 | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-22 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
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7UEY
 | | PANK3 complex structure with compound PZ-4128 | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-hydroxyacetamide, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-22 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
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7UEU
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7UE6
 | | PANK3 complex structure with compound PZ-3802 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile, ACETATE ION, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-21 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators.
J.Med.Chem., 67, 2024
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7UEX
 | | PANK3 complex structure with compound PZ-4127 | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}anilino)-2-oxoethyl acetate, ACETATE ION, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-22 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
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6WWB
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the compound 3b | | Descriptor: | 1,2-ETHANEDIOL, 2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide, Bromodomain-containing protein 2 | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-05-08 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Phenyl-Glutarimides: Alternative Cereblon Binders for the Design of PROTACs.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7UE8
 | | PANK3 complex structure with compound PZ-3890 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropyl-3-fluorophenyl)ethan-1-one, ACETATE ION, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-21 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Relief of CoA sequestration and restoration of mitochondrial function in a mouse model of propionic acidemia.
J Inherit Metab Dis, 46, 2023
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7UEP
 | | PANK3 complex structure with compound PZ-3860 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one, MAGNESIUM ION, ... | | Authors: | White, S.W, Yun, M, Lee, R.E. | | Deposit date: | 2022-03-22 | | Release date: | 2023-03-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators.
J.Med.Chem., 67, 2024
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