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1W7X
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BU of 1w7x by Molmil
Factor7 - 413 complex
分子名称: (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION, ...
著者Ackermann, J, Alig, L, Banner, D.W, Boehm, H.-J, Groebke-Zbinden, K, Hilpert, K, Lave, T, Kuehne, H, Obst-Sander, U, Riederer, M.A, Stahl, M, Tschopp, T.B, Weber, L, Wessel, H.P.
登録日2004-09-14
公開日2005-10-25
最終更新日2017-06-28
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Selective and Orally Bioavailable Phenylglycine Tissue Factor/Factor Viia Inhibitors.
Bioorg.Med.Chem.Lett., 15, 2005
1VZQ
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BU of 1vzq by Molmil
Complex of thrombin with designed inhibitor 7165
分子名称: 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN VARIANT-2, ...
著者Shaerer, K, Morgenthaler, M, Seiler, P, Diederich, F, Banner, D.W, Tschopp, T, Obst-Sander, U.
登録日2004-05-24
公開日2005-06-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Enantiomerically Pure Thrombin Inhibitors for Exploring the Molecular-Recognition Features of the Oxyanion Hole
Helv.Chim.Acta, 87, 2004
1W8B
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Factor7 - 413 complex
分子名称: (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION
著者Ackermann, J, Alig, L, Banner, D.W, Boehm, H.-J, Groebke-Zbinden, K, Hilpert, K, Lave, T, Kuehne, H, Obst-Sander, U, Riederer, M.A, Stahl, M, Tschopp, T.B, Weber, L, Wessel, H.P.
登録日2004-09-17
公開日2005-10-25
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Selective and Orally Bioavailable Phenylglycine Tissue Factor/Factor Viia Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2BOK
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BU of 2bok by Molmil
Factor Xa - cation
分子名称: COAGULATION FACTOR X, SODIUM ION, [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM
著者Morgenthaler, M, Schaerer, K, Paulini, R, Obst-Sander, U, Banner, D.W, Schlatter, D, Benz, J, Stihle, M, Diederich, F.
登録日2005-04-12
公開日2005-06-16
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Quantification of Cation-Pi Interactions in Protein-Ligand Complexes: Crystal-Structure Analysis of Factor Xa Bound to a Quaternary Ammonium Ion Ligand
Angew.Chem.Int.Ed.Engl., 44, 2005
2BZ6
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BU of 2bz6 by Molmil
Orally available Factor7a inhibitor
分子名称: (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION, ...
著者Groebke-Zbinden, K, Obst-Sander, U, Hilpert, K, Kuehne, H, Banner, D.W, Boehm, H.J, Stahl, M, Ackermann, J, Alig, L, Weber, L, Wessel, H.P, Riederer, M.A, Tschopp, T.B, Lave, T.
登録日2005-08-11
公開日2006-02-22
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Dose-Dependant Antithrombotic Activity of an Orally Active Tissue Factor/Factor Viia Inhibitor without Concomitant Enhancement of Bleeding Propensity.
Bioorg.Med.Chem., 14, 2006
2CF9
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Complex of recombinant human thrombin with an inhibitor
分子名称: 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ...
著者Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
登録日2006-02-17
公開日2006-06-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
2CF8
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Complex of recombinant human thrombin with an inhibitor
分子名称: 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ...
著者Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
登録日2006-02-17
公開日2006-06-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
2CN0
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Complex of Recombinant Human Thrombin with a Designed Inhibitor
分子名称: 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE, CALCIUM ION, HIRUDIN IIA, ...
著者Hoffmann-Roder, A, Schweizer, E, Egger, J, Seiler, P, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
登録日2006-05-17
公開日2006-11-06
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Mapping the Fluorophilicity of a Hydrophobic Pocket: Synthesis and Biological Evaluation of Tricyclic Thrombin Inhibitors Directing Fluorinated Alkyl Groups Into the P Pocket
Chemmedchem, 1, 2006
8A27
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BU of 8a27 by Molmil
EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide
分子名称: (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, Epidermal growth factor receptor, ...
著者Kuglstatter, A, Ehler, A.
登録日2022-06-02
公開日2022-10-19
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
8A2A
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BU of 8a2a by Molmil
EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide (form 2)
分子名称: (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, Epidermal growth factor receptor, SULFATE ION
著者Kuglstatter, A, Ehler, A.
登録日2022-06-03
公開日2022-10-19
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
8A2D
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BU of 8a2d by Molmil
EGFR kinase domain (L858R/V948R) in complex with 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-thiazol-2-yl-acetamide
分子名称: (2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
著者Kuglstatter, A, Ehler, A.
登録日2022-06-03
公開日2022-10-19
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.11 Å)
主引用文献Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
8A2B
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EGFR kinase domain (L858R/V948R) in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide
分子名称: (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, Epidermal growth factor receptor
著者Kuglstatter, A, Ehler, A.
登録日2022-06-03
公開日2022-10-19
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
8S1K
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BU of 8s1k by Molmil
Crystal Structure of human FABP4 in complex with 2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
分子名称: (6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者Ehler, A, Benz, J, Obst-Sander, U, Rudolph, M.G.
登録日2024-02-15
公開日2024-03-06
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published
1OYT
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COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED FLUORINATED INHIBITOR
分子名称: (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE, CALCIUM ION, Hirudin IIB, ...
著者Banner, D.W, Olsen, J.A.
登録日2003-04-07
公開日2003-06-24
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献A Fluorine Scan of Thrombin Inhibitors to Map the Fluorophilicity/Fluorophobicity of an Enzyme Active Site: Evidence for CF...C=O Interactions.
Angew.Chem.Int.Ed.Engl., 42, 2003
1Y3U
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TRYPSIN INHIBITOR COMPLEX
分子名称: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsin, ...
著者Fokkens, J, Obst, U, Heine, A, Diederich, F, Klebe, G.
登録日2004-11-26
公開日2005-12-06
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural and Thermodynamic Characterisation of Protein-Inhibitor-Complexes of Thrombin and Trypsin Inhibitors
To be Published
5HZ5
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FABP5 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-3-(1H-tetrazol-5-yl)-quinoline
分子名称: 6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者Ehler, A, Rudolph, M.G.
登録日2016-02-02
公開日2017-01-25
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
5HZ6
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FABP4 in complex with 6-Chloro-2-isopropyl-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid
分子名称: 6-Chloro-2-isopropyl-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid, Fatty acid-binding protein, adipocyte
著者Ehler, A, Rudolph, M.G.
登録日2016-02-02
公開日2016-12-14
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
5HZ8
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FABP4_3 in complex with 6,8-Dichloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid
分子名称: 6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者Ehler, A, Rudolph, M.G.
登録日2016-02-02
公開日2016-12-14
最終更新日2017-03-08
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
5HZ9
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human FABP3 in complex with 6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid
分子名称: 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid, CHLORIDE ION, Fatty acid-binding protein, ...
著者Ehler, A, Rudolph, M.G.
登録日2016-02-02
公開日2016-12-14
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
7FXN
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BU of 7fxn by Molmil
Crystal Structure of human FABP4 in complex with 2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
分子名称: (3P)-2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, DIMETHYL SULFOXIDE, FORMIC ACID, ...
著者Ehler, A, Benz, J, Obst, U, Obst-Sander, U, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.02 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published
7FY0
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Crystal Structure of human FABP5 in complex with (2R)-1-[(3,5-dichloro-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
分子名称: 1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-D-proline, DIMETHYL SULFOXIDE, Fatty acid-binding protein 5, ...
著者Ehler, A, Benz, J, Obst, U, Obst-Sander, U, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Crystal Structure of a human FABP5 complex
To be published
7FXI
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Crystal Structure of human FABP4 in complex with rac-(1R,3S)-2,2-dimethyl-3-[(2-phenylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
分子名称: (1S,3R)-3-[([1,1'-biphenyl]-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid, CHLORIDE ION, Fatty acid-binding protein, ...
著者Ehler, A, Benz, J, Obst, U, Obst-Sander, U, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published
7FYF
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Crystal Structure of human FABP4 in complex with 4-(4-fluorophenyl)-2-piperidin-1-yl-3-(1H-tetrazol-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine
分子名称: (3M)-4-(4-fluorophenyl)-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine, 1,2-ETHANEDIOL, FORMIC ACID, ...
著者Ehler, A, Benz, J, Obst, U, Obst-Sander, U, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.02 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published
7G10
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Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 1-[(4-chloro-2-phenoxyphenyl)methyl]-4-hydroxypyridin-2-one
分子名称: 4-hydroxy-1-[(2-phenoxyphenyl)methyl]pyridin-2(1H)-one, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者Ehler, A, Benz, J, Obst, U, Obst-Sander, U, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Crystal Structure of a human FABP4 binding site mutated to that of FABP3 complex
To be published
7FWG
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Crystal Structure of human FABP4 in complex with 1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2-one
分子名称: 1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2(1H)-one, Fatty acid-binding protein, adipocyte, ...
著者Ehler, A, Benz, J, Obst, U, Obst-Sander, U, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published

 

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