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8PXI
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BU of 8pxi by Molmil
Crystal structure of Endothiapepsin soaked with FRG283
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol, DIMETHYL SULFOXIDE, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-23
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q12
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BU of 8q12 by Molmil
Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-146.2)
分子名称: (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q14
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BU of 8q14 by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-171)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q0X
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BU of 8q0x by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(propyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-087)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q0Y
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BU of 8q0y by Molmil
Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-085.1)
分子名称: (3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q0Z
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BU of 8q0z by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-089)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q11
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BU of 8q11 by Molmil
Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-126)
分子名称: (3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q10
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BU of 8q10 by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-(hydroxymethyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-125)
分子名称: (3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q13
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BU of 8q13 by Molmil
Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-amino-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-168)
分子名称: (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q0V
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BU of 8q0v by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-073)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q0W
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BU of 8q0w by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((allyl(methyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-086)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published

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件を2024-08-07に公開中

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