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5HCT
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BU of 5hct by Molmil
Endothiapepsin in complex with biacylhydrazone
分子名称: 1,2-ETHANEDIOL, 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name), ACETATE ION, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2016-01-04
公開日2016-07-20
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry.
Angew.Chem.Int.Ed.Engl., 55, 2016
5DQ5
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BU of 5dq5 by Molmil
Endothiapepsin in complex with fragment 209
分子名称: 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2015-09-14
公開日2016-09-28
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
to be published
5DQ4
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BU of 5dq4 by Molmil
Endothiapepsin in complex with fragment 66
分子名称: 1-[6-(furan-2-yl)pyridin-3-yl]methanamine, Endothiapepsin, GLYCEROL
著者Radeva, N, Heine, A, Klebe, G.
登録日2015-09-14
公開日2016-09-28
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
to be published
4KUP
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BU of 4kup by Molmil
Endothiapepsin in complex with 20mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2013-05-22
公開日2014-04-02
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.311 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
4LBT
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BU of 4lbt by Molmil
Endothiapepsin in complex with 100mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Radeva, N, Heine, A, Winquist, J, Klebe, G.
登録日2013-06-21
公開日2014-04-02
最終更新日2024-11-27
実験手法X-RAY DIFFRACTION (1.251 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
4LHH
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BU of 4lhh by Molmil
Endothiapepsin in complex with 2mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2013-07-01
公開日2014-04-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
5LWR
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BU of 5lwr by Molmil
Endothiapepsin in complex with a derivative of fragment 177
分子名称: 1,2-ETHANEDIOL, 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, ACETATE ION, ...
著者Ehrmann, F.R, Schiebel, J, Heine, A, Klebe, G.
登録日2016-09-19
公開日2017-08-09
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.249 Å)
主引用文献A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LWS
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BU of 5lws by Molmil
Endothiapepsin in complex with fragment 177 and a derivative thereof
分子名称: 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-09-19
公開日2017-08-09
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LWU
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BU of 5lwu by Molmil
Structure resulting from an endothiapepsin crystal soaked with a dimeric derivative of fragment 177
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-09-19
公開日2017-08-09
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.109 Å)
主引用文献A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LWT
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BU of 5lwt by Molmil
Endothiapepsin in complex with a methoxylated derivative of fragment 177
分子名称: 4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-09-19
公開日2017-08-09
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.069 Å)
主引用文献A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5OZB
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BU of 5ozb by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 22
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.488 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZP
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BU of 5ozp by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 36
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P03
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BU of 5p03 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 50
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P0I
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BU of 5p0i by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 65
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.149 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P0U
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BU of 5p0u by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 77
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P19
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BU of 5p19 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 92
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.129 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P1P
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BU of 5p1p by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 108
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.319 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P23
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BU of 5p23 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 121
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.713 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P2F
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BU of 5p2f by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 133
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.797 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P2T
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BU of 5p2t by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 146
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.098 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P35
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BU of 5p35 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 158
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P3L
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BU of 5p3l by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 174
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P40
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BU of 5p40 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 189
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.228 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P4I
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BU of 5p4i by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 207
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.416 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P51
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BU of 5p51 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 226
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.119 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016

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