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4Y5A
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BU of 4y5a by Molmil
Endothiapepsin in complex with fragment 206
分子名称: 1,2-ETHANEDIOL, 1-[5-(trifluoromethyl)furan-2-yl]methanamine, ACETATE ION, ...
著者Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
To Be Published
4Y5L
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BU of 4y5l by Molmil
Endothiapepsin in its apo form
分子名称: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (0.99 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4YCT
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BU of 4yct by Molmil
Endothiapepsin in complex with fragment 216
分子名称: 1,2-ETHANEDIOL, 4-(trifluoromethyl)benzenecarboximidamide, ACETATE ION, ...
著者Stieler, M, Heine, A, Klebe, G.
登録日2015-02-20
公開日2016-03-02
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4YD3
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BU of 4yd3 by Molmil
Endothiapepsin in complex with fragment 224
分子名称: 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Stieler, M, Heine, A, Klebe, G.
登録日2015-02-20
公開日2016-03-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.248 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3R
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BU of 4y3r by Molmil
Endothiapepsin in complex with fragment 306
分子名称: 2-chlorobenzyl carbamimidothioate, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Wang, X, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y44
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BU of 4y44 by Molmil
Endothiapepsin in complex with fragment 164
分子名称: 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y50
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BU of 4y50 by Molmil
Endothiapepsin in complex with fragment 81
分子名称: 1,2-ETHANEDIOL, 3-(dimethylamino)benzohydrazide, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5AHG
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BU of 5ahg by Molmil
Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine
分子名称: ((4-Chlorophenyl)sulfamoyl))dimethylamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2015-02-06
公開日2015-08-26
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
4Y3S
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BU of 4y3s by Molmil
Endothiapepsin in complex with fragment 266
分子名称: 6-(dimethylamino)pyridine-3-carboxylic acid, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y47
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BU of 4y47 by Molmil
Endothiapepsin in complex with fragment 162
分子名称: 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Krug, M, Uehlein, M, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5A2M
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BU of 5a2m by Molmil
Thrombin Inhibitor
分子名称: (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2015-05-20
公開日2016-06-01
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Thrombin Inhibition
To be Published
4Y53
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BU of 4y53 by Molmil
Endothiapepsin in complex with fragment 54
分子名称: 1,2-ETHANEDIOL, 3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine, Endothiapepsin, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y5C
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BU of 4y5c by Molmil
Endothiapepsin in complex with fragment 267
分子名称: 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, ACETATE ION, Endothiapepsin, ...
著者Wang, X, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
to be published
4Y5M
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BU of 4y5m by Molmil
Endothiapepsin in complex with fragment 328
分子名称: 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Fu, K, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3N
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BU of 4y3n by Molmil
Endothiapepsin in complex with fragment 273
分子名称: 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3Z
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BU of 4y3z by Molmil
Endothiapepsin in complex with fragment 41
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Endothiapepsin, ...
著者Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4W
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BU of 4y4w by Molmil
Endothiapepsin in complex with fragment 125
分子名称: 1,2-ETHANEDIOL, 4-methylpiperidine-1-carboximidamide, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.451 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y56
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BU of 4y56 by Molmil
Endothiapepsin in complex with fragment 58
分子名称: 1,2-ETHANEDIOL, 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y45
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BU of 4y45 by Molmil
Endothiapepsin in complex with fragment 291
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Wang, X, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y43
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BU of 4y43 by Molmil
Endothiapepsin in complex with fragment 42
分子名称: (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine, 1,2-ETHANEDIOL, Endothiapepsin, ...
著者Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4E
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BU of 4y4e by Molmil
Endothiapepsin in complex with fragment 131
分子名称: ACETATE ION, Endothiapepsin, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4YCK
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BU of 4yck by Molmil
Endothiapepsin in complex with fragment 211
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Stieler, M, Heine, A, Klebe, G.
登録日2015-02-20
公開日2016-03-02
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4X
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BU of 4y4x by Molmil
Endothiapepsin in complex with fragment 51
分子名称: 1,2-ETHANEDIOL, 5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y57
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BU of 4y57 by Molmil
Endothiapepsin in complex with fragment 63
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Endothiapepsin, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y5G
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BU of 4y5g by Molmil
Endothiapepsin in complex with fragment 272
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Wang, X, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
to be published

238582

件を2025-07-09に公開中

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