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PDB: 286 results

6WWB
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BU of 6wwb by Molmil
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
8DIQ
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BU of 8diq by Molmil
Tubulin-RB3_SLD-TTL in complex with SB226
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[2-(ethylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ...
Authors:White, S.W, Yun, M.
Deposit date:2022-06-29
Release date:2023-01-18
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.395 Å)
Cite:SB226, an inhibitor of tubulin polymerization, inhibits paclitaxel-resistant melanoma growth and spontaneous metastasis.
Cancer Lett., 555, 2022
6B3V
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BU of 6b3v by Molmil
PANK3 complex with compound PZ-2891
Descriptor: 1,2-ETHANEDIOL, 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile, MAGNESIUM ION, ...
Authors:White, S.W, Yun, M.
Deposit date:2017-09-25
Release date:2018-08-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:A therapeutic approach to pantothenate kinase associated neurodegeneration.
Nat Commun, 9, 2018
6DDI
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BU of 6ddi by Molmil
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
6DDJ
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BU of 6ddj by Molmil
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
6DB0
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BU of 6db0 by Molmil
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
6DBC
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BU of 6dbc by Molmil
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
7TTD
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BU of 7ttd by Molmil
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
7TTF
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BU of 7ttf by Molmil
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
7TTE
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BU of 7tte by Molmil
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
6X1C
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BU of 6x1c by Molmil
Tubulin-RB3_SLD-TTL in complex with compound 5j
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ...
Authors:White, S.W, Yun, M.
Deposit date:2020-05-18
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.9 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
6X1F
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BU of 6x1f by Molmil
Tubulin-RB3_SLD-TTL in complex with compound 5m
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ...
Authors:White, S.W, Yun, M.
Deposit date:2020-05-18
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 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
6X1E
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BU of 6x1e by Molmil
Tubulin-RB3_SLD-TTL in complex with compound 5l
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ...
Authors:White, S.W, Yun, M.
Deposit date:2020-05-18
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.9 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
6X4J
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BU of 6x4j by Molmil
PANK3 complex structure with compound PZ-2863
Descriptor: 1,2-ETHANEDIOL, 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile, MAGNESIUM ION, ...
Authors:White, S.W, Yun, M.
Deposit date:2020-05-22
Release date:2021-11-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Bioorg.Med.Chem., 52, 2021
6XER
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BU of 6xer by Molmil
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
6XET
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BU of 6xet by Molmil
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
6XES
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BU of 6xes by Molmil
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
7UES
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BU of 7ues by Molmil
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
7UER
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BU of 7uer by Molmil
PANK3 complex structure with compound PZ-4071
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, MAGNESIUM 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 (1.7 Å)
Cite:Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
7UEV
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BU of 7uev by Molmil
PANK3 complex structure with compound PZ-4200
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE 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 (1.8 Å)
Cite:Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
7UEQ
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BU of 7ueq by Molmil
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
7UET
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BU of 7uet by Molmil
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
7UEY
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BU of 7uey by Molmil
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
7UE6
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BU of 7ue6 by Molmil
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
7UEU
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BU of 7ueu by Molmil
PANK3 complex structure with compound PZ-4215
Descriptor: 1,2-ETHANEDIOL, AMP PHOSPHORAMIDATE, MAGNESIUM 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 (2 Å)
Cite:Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published

226707

数据于2024-10-30公开中

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