5HO7
 
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide, SULFATE ION | | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | Deposit date: | 2016-01-19 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5HNG
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole, SULFATE ION | | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | Deposit date: | 2016-01-18 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5HKM
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine, SULFATE ION | | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | Deposit date: | 2016-01-14 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5HO8
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, SULFATE ION | | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | Deposit date: | 2016-01-19 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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7OCV
 | | Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | | Descriptor: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ... | | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | | Deposit date: | 2021-04-28 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.432 Å) | | Cite: | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models.
J.Med.Chem., 64, 2021
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6QXU
 | | Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one | | Descriptor: | 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one, BETA-MERCAPTOETHANOL, Poly [ADP-ribose] polymerase tankyrase-1, ... | | Authors: | Musil, D, Lehmann, D, Buchstaller, H.-P. | | Deposit date: | 2019-03-08 | | Release date: | 2019-08-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Discovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity.
J.Med.Chem., 62, 2019
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8CK3
 | | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | | Authors: | Musil, D, Lehmannn, M, Diehl, L. | | Deposit date: | 2023-02-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
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8CK8
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8CK4
 | | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (4S)-1-(3,5-difluorophenyl)-5,5-difluoro-3-methanesulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol | | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | | Authors: | Musil, D. | | Deposit date: | 2023-02-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
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6ELP
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5OD7
 | | Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time | | Descriptor: | Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | | Authors: | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Buchstaller, H.-P, Eggenweiler, H.-M, Frech, M, Ecker, G.F, Lehmann, M. | | Deposit date: | 2017-07-04 | | Release date: | 2018-11-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J.Med.Chem., 61, 2018
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3L9H
 | | X-ray structure of mitotic kinesin-5 (KSP, KIF11, Eg5)in complex with the hexahydro-2H-pyrano[3,2-c]quinoline EMD 534085 | | Descriptor: | 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11 | | Authors: | Knoechel, T. | | Deposit date: | 2010-01-05 | | Release date: | 2010-03-02 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The discovery and optimization of hexahydro-2H-pyrano[3,2-c]quinolines (HHPQs) as potent and selective inhibitors of the mitotic kinesin-5.
Bioorg.Med.Chem.Lett., 20, 2010
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6EY9
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6EY8
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | | Deposit date: | 2017-11-11 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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6EYA
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6EYB
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7ZW8
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7ZY6
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5ODX
 | | Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | | Descriptor: | 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Schuetz, D. | | Deposit date: | 2017-07-07 | | Release date: | 2018-04-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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5NYH
 | | Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | | Descriptor: | Heat shock protein HSP 90-alpha, ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide | | Authors: | Amaral, M. | | Deposit date: | 2017-05-11 | | Release date: | 2018-04-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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5OCI
 | | Human Heat Shock Protein 90 bound to 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide | | Descriptor: | 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide, Heat shock protein HSP 90-alpha | | Authors: | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Frech, M, Ecker, G.F. | | Deposit date: | 2017-07-03 | | Release date: | 2018-05-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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5LNZ
 | | HSP90 WITH indazole derivative | | Descriptor: | Heat shock protein HSP 90-alpha, ~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide | | Authors: | Graedler, U, Amaral, M, Schuetz, D. | | Deposit date: | 2016-08-08 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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5LO1
 | | HSP90 WITH indazole derivative | | Descriptor: | 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide, Heat shock protein HSP 90-alpha | | Authors: | Graedler, U, Amaral, M, Schuetz, D. | | Deposit date: | 2016-08-08 | | Release date: | 2017-11-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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5LO5
 | | HSP90 WITH indole derivative | | Descriptor: | 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile, Heat shock protein HSP 90-alpha | | Authors: | Graedler, U, Amaral, M. | | Deposit date: | 2016-08-08 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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5LYW
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 6-((R)-2-o-Tolyloxymethyl-pyrrolidin-1-yl)-9H-purine | | Descriptor: | 6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine, MANGANESE (II) ION, Methionine aminopeptidase 2 | | Authors: | Musil, D, Heinrich, T, Knoechel, T, Lehmann, M. | | Deposit date: | 2016-09-28 | | Release date: | 2017-08-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.
Bioorg. Med. Chem. Lett., 27, 2017
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