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4K8A
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BU of 4k8a by Molmil
Fragment-based discovery of Focal Adhesion Kinase Inhibitors
分子名称: 3-bromo-5-(2H-tetrazol-5-yl)pyridine, Focal adhesion kinase 1
著者Graedler, U, Bomke, J, Musil, D, Dresing, V, Lehmann, M, Hoelzemann, G, Esdar, C, Krier, M, Heinrich, T.
登録日2013-04-18
公開日2013-09-11
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.91 Å)
主引用文献Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4KAO
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BU of 4kao by Molmil
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(4-pyridin-3- yl-phenyl)-urea
分子名称: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea, Focal adhesion kinase 1, SULFATE ION
著者Musil, D, Graedler, U, Heinrich, T, Lehmann, M, Dresing, V.
登録日2013-04-22
公開日2013-09-11
最終更新日2013-10-09
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4K9Y
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BU of 4k9y by Molmil
FOCAL ADHESION KINASE Catalytic domain in complex with 1-[4-(6-Amino-purin-9-yl)-phenyl]-3-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-urea
分子名称: 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Focal adhesion kinase 1
著者Musil, D, Graedler, U, Lehmann, M, Heinrich, T, Dresing, V.
登録日2013-04-21
公開日2013-09-11
最終更新日2013-10-09
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4KAB
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BU of 4kab by Molmil
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 3-Methyl-1,4-dihydro-pyrazolo[4,5-c]pyrazole
分子名称: 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole, Focal adhesion kinase 1
著者Musil, D, Graedler, U, Heinrich, T, Lehmann, M, Dresing, V.
登録日2013-04-22
公開日2013-09-11
最終更新日2013-10-09
実験手法X-RAY DIFFRACTION (2.71 Å)
主引用文献Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
6QEG
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BU of 6qeg by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 2-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid (2-thiophen-2-yl-ethyl)-amide
分子名称: (3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide, GLYCEROL, MANGANESE (II) ION, ...
著者Musil, D, Heinrich, T, Lehmann, M.
登録日2019-01-07
公開日2019-05-01
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
6QEI
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BU of 6qei by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5,6-Difluoro-3-(2-isopropoxy-4-piperazin-1-yl-phenyl)-1H-indole-2-carboxylic acid amide
分子名称: 1,2-ETHANEDIOL, 5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide, DIMETHYL SULFOXIDE, ...
著者Musil, D, Heinrich, T, Lehmann, M.
登録日2019-01-07
公開日2019-05-01
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
6QEH
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BU of 6qeh by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5-Chloro-quinolin-8-ol
分子名称: 5-chloranylquinolin-8-ol, GLYCEROL, MANGANESE (II) ION, ...
著者Musil, D, Heinrich, T, Lehmann, M.
登録日2019-01-07
公開日2019-05-01
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
6QEJ
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BU of 6qej by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR Thiophene-2-sulfonic acid (4-fluoro-benzyl)-(4H-[1,2,4]triazol-3-ylmethyl)-amide
分子名称: 1,2-ETHANEDIOL, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
著者Musil, D, Heinrich, T, Lehmann, M.
登録日2019-01-07
公開日2019-05-01
最終更新日2019-06-05
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
6QEF
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BU of 6qef by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-phenyl-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide
分子名称: (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ...
著者Musil, D, Heinrich, T, Lehmann, M.
登録日2019-01-07
公開日2019-05-01
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
6QED
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BU of 6qed by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-yl)-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide
分子名称: (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
著者Musil, D, Heinrich, T, Lehmann, M.
登録日2019-01-07
公開日2019-05-01
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
7OCV
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BU of 7ocv by Molmil
Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
分子名称: 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ...
著者Musil, D, Lehmann, M, Buchstaller, H.-P.
登録日2021-04-28
公開日2021-07-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.432 Å)
主引用文献Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models.
J.Med.Chem., 64, 2021
6YLC
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BU of 6ylc by Molmil
Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors
分子名称: 5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile, Mitogen-activated protein kinase 6
著者Graedler, U.
登録日2020-04-07
公開日2020-09-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6YKY
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BU of 6yky by Molmil
Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors
分子名称: 3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, Mitogen-activated protein kinase 6
著者Graedler, U.
登録日2020-04-06
公開日2020-09-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6YLL
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BU of 6yll by Molmil
Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors
分子名称: Mitogen-activated protein kinase 6, ~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
著者Graedler, U.
登録日2020-04-07
公開日2020-09-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6QXU
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BU of 6qxu by Molmil
Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one
分子名称: 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one, BETA-MERCAPTOETHANOL, Poly [ADP-ribose] polymerase tankyrase-1, ...
著者Musil, D, Lehmann, D, Buchstaller, H.-P.
登録日2019-03-08
公開日2019-08-14
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Discovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity.
J.Med.Chem., 62, 2019
5LYW
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BU of 5lyw by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 6-((R)-2-o-Tolyloxymethyl-pyrrolidin-1-yl)-9H-purine
分子名称: 6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine, MANGANESE (II) ION, Methionine aminopeptidase 2
著者Musil, D, Heinrich, T, Knoechel, T, Lehmann, M.
登録日2016-09-28
公開日2017-08-16
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.
Bioorg. Med. Chem. Lett., 27, 2017
5LYX
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BU of 5lyx by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 5-((R)-1-[1,2,4]Triazolo[1,5-a]pyrimidin-7-yl-pyrrolidin-2-ylmethoxy)-isoquinoline
分子名称: 5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline, MANGANESE (II) ION, Methionine aminopeptidase 2
著者Musil, D, Heinrich, T, Lehmann, M.
登録日2016-09-29
公開日2017-08-16
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.
Bioorg. Med. Chem. Lett., 27, 2017
1SES
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BU of 1ses by Molmil
CRYSTAL STRUCTURES AT 2.5 ANGSTROMS RESOLUTION OF SERYL-TRNA SYNTHETASE COMPLEXED WITH TWO DIFFERENT ANALOGUES OF SERYL-ADENYLATE
分子名称: ADENOSINE MONOPHOSPHATE, SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE, SERYL-tRNA SYNTHETASE
著者Cusack, S, Belrhali, H.
登録日1994-02-21
公開日1994-07-31
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal structures at 2.5 angstrom resolution of seryl-tRNA synthetase complexed with two analogs of seryl adenylate.
Science, 263, 1994
1SET
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BU of 1set by Molmil
CRYSTAL STRUCTURES AT 2.5 ANGSTROMS RESOLUTION OF SERYL-TRNA SYNTHETASE COMPLEXED WITH TWO DIFFERENT ANALOGUES OF SERYL-ADENYLATE
分子名称: 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, SERYL-tRNA SYNTHETASE
著者Cusack, S, Belrhali, H.
登録日1994-02-21
公開日1994-07-31
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Crystal structures at 2.5 angstrom resolution of seryl-tRNA synthetase complexed with two analogs of seryl adenylate.
Science, 263, 1994
6ELP
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BU of 6elp by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol, Heat shock protein HSP 90-alpha
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-29
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EL5
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BU of 6el5 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-27
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EI5
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BU of 6ei5 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-17
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6ELO
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BU of 6elo by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-29
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6ELN
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BU of 6eln by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-29
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EY9
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BU of 6ey9 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: Heat shock protein HSP 90-alpha, SULFATE ION, ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
著者Musil, D, Lehmann, M, Buchstaller, H.-P.
登録日2017-11-11
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018

 

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