7A5L
 
 | | tructure of DYRK1A in complex with compound 24 | | Descriptor: | 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 | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-21 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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3FZL
 | | Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, BAG family molecular chaperone regulator 1, ... | | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2009-01-26 | | Release date: | 2009-03-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
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3FZM
 | | Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | | Descriptor: | 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein | | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2009-01-26 | | Release date: | 2009-03-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
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3FZH
 | | Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | | Descriptor: | (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein | | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2009-01-26 | | Release date: | 2009-03-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
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3FZF
 | | Crystal Structure of Hsc70/Bag1 in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein | | Authors: | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2009-01-26 | | Release date: | 2009-03-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
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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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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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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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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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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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3LDN
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in apo form | | Descriptor: | 78 kDa glucose-regulated protein | | Authors: | Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S. | | Deposit date: | 2010-01-13 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
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3LDQ
 | | Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor | | Descriptor: | 8-[(quinolin-2-ylmethyl)amino]adenosine, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein | | Authors: | Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S. | | Deposit date: | 2010-01-13 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
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3LDP
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with small molecule inhibitor | | Descriptor: | 78 kDa glucose-regulated protein, 8-[(quinolin-2-ylmethyl)amino]adenosine | | Authors: | Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S. | | Deposit date: | 2010-01-13 | | Release date: | 2011-01-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
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6TMP
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Method: | X-RAY DIFFRACTION (2.076 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN0
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Method: | X-RAY DIFFRACTION (1.905 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN4
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, Heat shock protein HSP 90-alpha | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Method: | X-RAY DIFFRACTION (1.274 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TMQ
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Method: | X-RAY DIFFRACTION (2.112 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TMZ
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN2
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Method: | X-RAY DIFFRACTION (1.768 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN5
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | CHLORIDE ION, Heat shock protein HSP 90-alpha, ~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Method: | X-RAY DIFFRACTION (1.165 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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2UZB
 | | Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | | Descriptor: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2007-04-27 | | Release date: | 2007-06-26 | | Last modified: | 2019-04-03 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping.
Bioorg.Med.Chem.Lett., 17, 2007
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2UZD
 | | Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | | Descriptor: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2007-04-27 | | Release date: | 2007-06-26 | | Last modified: | 2019-04-03 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping.
Bioorg.Med.Chem.Lett., 17, 2007
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