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6ZBV
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BU of 6zbv by Molmil
Inward-open structure of human glycine transporter 1 in complex with a benzoylisoindoline inhibitor and sybody Sb_GlyT1#7
分子名称: Sodium- and chloride-dependent glycine transporter 1,Sodium- and chloride-dependent glycine transporter 1, Sybody Sb_GlyT1#7, [5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[2,2,3,3,3-pentakis(fluoranyl)propoxy]phenyl]methanone
著者Shahsavar, A, Stohler, P, Bourenkov, G, Zimmermann, I, Siegrist, M, Guba, W, Pinard, E, Sinning, S, Seeger, M.A, Schneider, T.R, Dawson, R.J.P, Nissen, P.
登録日2020-06-09
公開日2021-03-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Structural insights into the inhibition of glycine reuptake.
Nature, 591, 2021
6ZPL
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BU of 6zpl by Molmil
Inward-open structure of human glycine transporter 1 in complex with a benzoylisoindoline inhibitor, sybody Sb_GlyT1#7 and bound Na and Cl ions.
分子名称: CHLORIDE ION, Endoglucanase H, SODIUM ION, ...
著者Shahsavar, A, Stohler, P, Bourenkov, G, Zimmermann, I, Siegrist, M, Guba, W, Pinard, E, Sinning, S, Seeger, M.A, Schneider, T.R, Dawson, R.J.P, Nissen, P.
登録日2020-07-08
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.945 Å)
主引用文献Structural insights into the inhibition of glycine reuptake.
Nature, 591, 2021
5I2R
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BU of 5i2r by Molmil
human PDE10A in complex with 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
分子名称: 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Koerner, M, Rudolph, M.G.
登録日2016-02-09
公開日2016-03-09
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
4BFD
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BU of 4bfd by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
分子名称: BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide, ...
著者Banner, D.W, Benz, J, Stihle, M.
登録日2013-03-18
公開日2013-06-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Bioorg.Med.Chem.Lett., 23, 2013
4BEK
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BU of 4bek by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
分子名称: (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ...
著者Banner, D.W, Benz, J, Stihle, M.
登録日2013-03-11
公開日2013-06-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Bioorg.Med.Chem.Lett., 23, 2013
3ZLQ
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BU of 3zlq by Molmil
BACE2 XAPERONE COMPLEX
分子名称: 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, BETA-SECRETASE 2, XA4813
著者Kuglstatter, A, Stihle, M.
登録日2013-02-04
公開日2013-05-01
最終更新日2013-06-05
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
J.Med.Chem., 56, 2013
3ZMG
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BU of 3zmg by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
分子名称: BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, ...
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M.
登録日2013-02-08
公開日2013-05-01
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
J.Med.Chem., 56, 2013
5EDE
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BU of 5ede by Molmil
human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A
分子名称: 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ...
著者Joseph, C, Rudolph, M.G.
登録日2015-10-21
公開日2016-03-09
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDH
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BU of 5edh by Molmil
human PDE10A, 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, 2.03A, H3, Rfree=22.7%
分子名称: 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Rudolph, M.G.
登録日2015-10-21
公開日2016-03-09
最終更新日2016-05-25
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDI
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BU of 5edi by Molmil
human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5%
分子名称: 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Rudolph, M.G.
登録日2015-10-21
公開日2016-03-09
最終更新日2016-05-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDC
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BU of 5edc by Molmil
human FABP4 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid at 1.29A
分子名称: 6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid, Fatty acid-binding protein, adipocyte, ...
著者Rudolph, M.G, Ehler, A.
登録日2015-10-21
公開日2016-03-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EZZ
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BU of 5ezz by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine
分子名称: (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
著者Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2016-05-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F03
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BU of 5f03 by Molmil
TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid
分子名称: (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one, Tryptase beta-2
著者Banner, D, Benz, J, Joseph, C, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F00
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BU of 5f00 by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
分子名称: (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
著者Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F02
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BU of 5f02 by Molmil
CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
分子名称: (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL
著者Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2016-05-25
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EZX
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BU of 5ezx by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ...
著者Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2016-05-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F01
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BU of 5f01 by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide
分子名称: (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide, ACETATE ION, Beta-secretase 1, ...
著者Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
登録日2015-11-27
公開日2016-02-24
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDB
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BU of 5edb by Molmil
human fatty acid binding protein 4 in complex with 6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid at 1.18A
分子名称: 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid, Fatty acid-binding protein, adipocyte
著者Rudolph, M.G, Ehler, A.
登録日2015-10-21
公開日2016-03-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDG
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BU of 5edg by Molmil
human PDE10A in complex with 3-(2-Chloro-5-phenyl-3H-imidazol-4-yl)-1-(3-trifluoromethoxy-phenyl)-1H-pyridazin-4-one at 2.30A
分子名称: 3-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Rudolph, M.G.
登録日2015-10-21
公開日2016-03-09
最終更新日2016-05-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
6DMI
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BU of 6dmi by Molmil
A multiconformer ligand model of 5T5 bound to BACE-1
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ...
著者Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
登録日2018-06-05
公開日2018-12-19
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
4J0P
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BU of 4j0p by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
著者Kuglstatter, A, Stihle, M.
登録日2013-01-31
公開日2013-12-25
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献beta-Secretase (BACE1) inhibitors with high in vivo efficacy suitable for clinical evaluation in Alzheimer's disease.
J.Med.Chem., 56, 2013
4J1H
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BU of 4j1h by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6R)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
著者Kuglstatter, A, Stihle, M.
登録日2013-02-01
公開日2013-05-01
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J1K
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BU of 4j1k by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
著者Kuglstatter, A, Stihle, M.
登録日2013-02-01
公開日2013-05-01
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J17
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BU of 4j17 by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
著者Kuglstatter, A, Stihle, M.
登録日2013-02-01
公開日2013-05-01
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
4J0Z
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BU of 4j0z by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,5R)-2-amino-5-fluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
著者Kuglstatter, A, Stihle, M.
登録日2013-01-31
公開日2013-05-01
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013

 

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