5LOF
| Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1 | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Dokurno, P, Kotschy, A, Szlavik, Z, Murray, J, Davidson, J, Csekei, M, Paczal, A, Szabo, Z, Sipos, S, Radics, G, Proszenyak, A, Balint, B, Ondi, L, Blasko, G, Robertson, A, Surgenor, A, Chen, I, Matassova, N, Smith, J, Pedder, C, Graham, C, Geneste, O. | Deposit date: | 2016-08-09 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models. Nature, 538, 2016
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7NB4
| Structure of Mcl-1 complex with compound 1 | Descriptor: | (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, Induced myeloid leukemia cell differentiation protein Mcl-1, ... | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2021-01-25 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues. Acs Omega, 6, 2021
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7NB7
| Structure of Mcl-1 complex with compound 6b | Descriptor: | (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2021-01-25 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues. Acs Omega, 6, 2021
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7AKE
| Structure of DYRK1A in complex with compound 58 | Descriptor: | 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJ4
| Structure of DYRK1A in complex with compound 5 | Descriptor: | 4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AKH
| Structure of DYRK2 in complex with compound 58 | Descriptor: | 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-10-01 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AKB
| Structure of DYRK1A in complex with compound 56 | Descriptor: | 4-[3-[2-(6-bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJY
| Structure of DYRK1A in complex with compound 51 | Descriptor: | 4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AKL
| Structure of DYRK1A in complex with compound 50 | Descriptor: | 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-10-01 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJ2
| Structure of DYRK1A in complex with compound 3 | Descriptor: | 4-(4-methoxyphenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJ8
| Structure of DYRK1A in complex with compound 25 | Descriptor: | 4-(1-benzofuran-5-yl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AKF
| Structure of DYRK2 in complex with compound 50 | Descriptor: | 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJ7
| Structure of DYRK1A in complex with compound 16 | Descriptor: | 4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJS
| Structure of DYRK1A in complex with compound 33 | Descriptor: | 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJ5
| Structure of DYRK1A in complex with compound 10 | Descriptor: | 4-(1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJM
| Structure of DYRK1A in complex with compound 32 | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AKA
| Structure of DYRK1A in complex with compound 54 | Descriptor: | 4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-30 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AK2
| Structure of DYRK1A in complex with compound 53 | Descriptor: | 4-[2-methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJV
| Structure of DYRK1A in complex with compound 38 | Descriptor: | 4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJA
| Structure of DYRK1A in complex with compound 28 | Descriptor: | 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-28 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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7AJW
| Structure of DYRK1A in complex with compound 46 | Descriptor: | 4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | Deposit date: | 2020-09-29 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem., 64, 2021
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6QYL
| Structure of MBP-Mcl-1 in complex with compound 8a | Descriptor: | (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, ... | Authors: | 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. | Deposit date: | 2019-03-09 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6QZ7
| Structure of MBP-Mcl-1 in complex with compound 8b | Descriptor: | (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, ... | Authors: | 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. | Deposit date: | 2019-03-11 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6QZB
| Structure of Mcl-1 in complex with compound 8d | Descriptor: | (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | 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. | Deposit date: | 2019-03-11 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6QXJ
| Structure of MBP-Mcl-1 in complex with compound 6a | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | 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. | Deposit date: | 2019-03-07 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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