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7A53
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BU of 7a53 by Molmil
Structure of DYRK1A in complex with compound 7
分子名称: (3~{E})-3-[(5-methylfuran-2-yl)methylidene]-1~{H}-indol-2-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A4R
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BU of 7a4r by Molmil
Structure of DYRK1A in complex with compound 1
分子名称: 2-amino-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A55
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BU of 7a55 by Molmil
Structure of DYRK1A in complex with compound 8
分子名称: 3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A4S
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BU of 7a4s by Molmil
Structure of DYRK1A in complex with compound 2
分子名称: 7-chlorothieno[3,2-c]pyridin-4-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A4Z
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BU of 7a4z by Molmil
Structure of DYRK1A in complex with compound 4
分子名称: 3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A4W
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BU of 7a4w by Molmil
Structure of DYRK1A in complex with compound 3
分子名称: 6-(4-methoxyphenyl)pyrimidine-2,4-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A5D
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BU of 7a5d by Molmil
Structure of DYRK1A in complex with compound 16
分子名称: 4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-21
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A52
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BU of 7a52 by Molmil
Structure of DYRK1A in complex with compound 6
分子名称: 3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ...
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A51
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BU of 7a51 by Molmil
Structure of DYRK1A in complex with compound 5
分子名称: 4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A5N
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BU of 7a5n by Molmil
Structure of DYRK1A in complex with compound 34
分子名称: 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-21
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A5L
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BU of 7a5l by Molmil
tructure of DYRK1A in complex with compound 24
分子名称: 4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-21
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A5B
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BU of 7a5b by Molmil
Structure of DYRK1A in complex with complex 10
分子名称: 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
8HVA
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BU of 8hva by Molmil
Crystal structure of EGFR_TMX in complex with covalently bound compound 14
分子名称: Epidermal growth factor receptor, ~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
著者Takahashi, M, Dokurno, P.
登録日2022-12-26
公開日2023-12-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.77 Å)
主引用文献A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
8HV4
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BU of 8hv4 by Molmil
Crystal structure of EGFR_TMX in complex with covalently bound fragment 4
分子名称: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Dokurno, P.
登録日2022-12-26
公開日2023-12-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
8HV1
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BU of 8hv1 by Molmil
Crystal structure of EGFR_DMX in complex with covalently bound fragment 1
分子名称: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione, Epidermal growth factor receptor, ...
著者Dokurno, P.
登録日2022-12-26
公開日2023-12-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
8HV5
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BU of 8hv5 by Molmil
Crystal structure of EGFR_DMX in complex with compound 7
分子名称: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Epidermal growth factor receptor, ~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
著者Dokurno, P.
登録日2022-12-26
公開日2023-12-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
8HV6
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BU of 8hv6 by Molmil
Crystal structure of EGFR_TMX in complex with covalently bound fragment 8
分子名称: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ...
著者Dokurno, P.
登録日2022-12-26
公開日2023-12-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
8HV3
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BU of 8hv3 by Molmil
Crystal structure of EGFR_DMX in complex with covalently bound fragment 4
分子名称: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ...
著者Dokurno, P.
登録日2022-12-26
公開日2023-12-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
8HV2
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BU of 8hv2 by Molmil
Crystal structure of EGFR_wt in complex with covalently bound fragment 4
分子名称: Epidermal growth factor receptor, ~{N}-pyridin-2-ylprop-2-enamide
著者Dokurno, P.
登録日2022-12-26
公開日2023-12-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
8HV8
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BU of 8hv8 by Molmil
Crystal structure of EGFR_TMX in complex with covalently bound fragment 10
分子名称: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Epidermal growth factor receptor, ~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
著者Dokurno, P.
登録日2022-12-26
公開日2023-12-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
8HV9
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BU of 8hv9 by Molmil
Crystal structure of EGFR_TMX in complex with covalently bound fragment 12
分子名称: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ...
著者Dokurno, P.
登録日2022-12-26
公開日2023-12-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
8HV7
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BU of 8hv7 by Molmil
Crystal structure of EGFR_TMX in complex with covalently bound fragment 9
分子名称: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ...
著者Dokurno, P.
登録日2022-12-26
公開日2023-12-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
6QYL
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BU of 6qyl by Molmil
Structure of MBP-Mcl-1 in complex with compound 8a
分子名称: (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ...
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-09
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QZ8
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BU of 6qz8 by Molmil
Structure of Mcl-1 in complex with compound 10d
分子名称: (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-11
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QYK
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BU of 6qyk by Molmil
Structure of MBP-Mcl-1 in complex with compound 7a
分子名称: (2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-09
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019

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