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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6GL8
 | | Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746 | | Descriptor: | Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide | | Authors: | Casara, P, Davidson, J, Claperon, A, Le Toumelin-Braizat, G, Vogler, M, Bruno, A, Chanrion, M, Lysiak-Auvity, G, Le Diguarher, T, Starck, J.B, Chen, I, Whitehead, N, Graham, C, Matassova, N, Dokurno, P, Pedder, C, Wang, Y, Qiu, S, Girard, A.M, Schneider, E, Grave, F, Studeny, A, Guasconi, G, Rocchetti, F, Maiga, S, Henlin, J.M, Colland, F, Kraus-Berthier, L, Le Gouill, S, Dyer, M.J.S, Hubbard, R, Wood, M, Amiot, M, Cohen, G.M, Hickman, J.A, Morris, E, Murray, J, Geneste, O. | | Deposit date: | 2018-05-23 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9, 2018
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1H6G
 | | alpha-catenin M-domain | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ALPHA-1 CATENIN, CALCIUM ION, ... | | Authors: | Yang, J, Dokurno, P, Tonks, N.K, Barford, D. | | Deposit date: | 2001-06-14 | | Release date: | 2001-08-07 | | Last modified: | 2016-02-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of the M-Fragment of Alpha-Catenin: Implications for Modulation of Cell Adhesion.
Embo J., 20, 2001
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3ODK
 | | Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | | Deposit date: | 2010-08-11 | | Release date: | 2010-10-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution.
Bioorg.Med.Chem.Lett., 20, 2010
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1E32
 | | Structure of the N-Terminal domain and the D1 AAA domain of membrane fusion ATPase p97 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, P97 | | Authors: | Zhang, X, Shaw, A, Bates, P.A, Gorman, M.A, Kondo, H, Dokurno, P, Leonard M, G, Sternberg, J.E, Freemont, P.S. | | Deposit date: | 2000-06-05 | | Release date: | 2001-05-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the Aaa ATPase P97
Mol.Cell, 6, 2000
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1Y8Y
 | | Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | | Descriptor: | (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE, Cell division protein kinase 2 | | Authors: | Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E. | | Deposit date: | 2004-12-14 | | Release date: | 2005-02-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
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1Y91
 | | Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | | Descriptor: | 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE, Cell division protein kinase 2 | | Authors: | Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E. | | Deposit date: | 2004-12-14 | | Release date: | 2005-02-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
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2IZX
 | | Molecular Basis of AKAP Specificity for PKA Regulatory Subunits | | Descriptor: | AKAP-IS, CAMP-DEPENDENT PROTEIN KINASE TYPE II-ALPHA REGULATORY SUBUNIT, DITHIANE DIOL | | Authors: | Gold, M.G, Lygren, B, Dokurno, P, Hoshi, N, McConnachie, G, Tasken, K, Carlson, C.R, Scott, J.D, Barford, D. | | Deposit date: | 2006-07-27 | | Release date: | 2006-11-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular Basis of Akap Specificity for Pka Regulatory Subunits.
Mol.Cell, 24, 2006
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2IZY
 | | Molecular Basis of AKAP Specificity for PKA Regulatory Subunits | | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE REGULATORY SUBUNIT II | | Authors: | Gold, M.G, Lygren, B, Dokurno, P, Hoshi, N, McConnachie, G, Tasken, K, Carlson, C.R, Scott, J.D, Barford, D. | | Deposit date: | 2006-07-27 | | Release date: | 2006-11-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular Basis of Akap Specificity for Pka Regululatory Subunits
Mol.Cell, 24, 2006
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8HVA
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3KCE
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 5-methyl-1H-indole-2-carboxylic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-21 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3KAD
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3KAB
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 6-methyl-1H-indole-2-carboxylic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ... | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3KAG
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3KAF
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3KAH
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3KAI
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3KAC
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | Descriptor: | 3-(1H-benzimidazol-2-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | Deposit date: | 2009-10-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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2C68
 | | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | | Descriptor: | (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2005-11-08 | | Release date: | 2005-12-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Triazolo[1,5-A]Pyrimidines as Novel Cdk2 Inhibitors: Protein Structure-Guided Design and Sar.
Bioorg.Med.Chem.Lett., 16, 2006
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2C69
 | | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | | Descriptor: | (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2005-11-08 | | Release date: | 2005-12-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Triazolo[1,5-a]pyrimidines as novel CDK2 inhibitors: protein structure-guided design and SAR.
Bioorg. Med. Chem. Lett., 16, 2006
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