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1LVJ
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BU of 1lvj by Molmil
STRUCTURE OF TAR RNA COMPLEXED WITH A TAT-TAR INTERACTION NANOMOLAR INHIBITOR THAT WAS IDENTIFIED BY COMPUTATIONAL SCREENING
分子名称: 1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE, HIV-1 Trans Activating Region RNA
著者Du, Z, Lind, K.E, James, T.L.
登録日2002-05-28
公開日2002-12-11
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Structure of TAR RNA complexed with a Tat-TAR interaction nanomolar inhibitor that was identified by computational screening
CHEM.BIOL., 9, 2002
4YKN
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BU of 4ykn by Molmil
Pi3K alpha lipid kinase with Active Site Inhibitor
分子名称: 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein
著者Elkins, P.A.
登録日2015-03-04
公開日2015-06-17
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT).
Acs Med.Chem.Lett., 6, 2015
4X8C
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BU of 4x8c by Molmil
Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK147
分子名称: CALCIUM ION, Protein-arginine deiminase type-4, [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone
著者Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J.
登録日2014-12-10
公開日2015-01-28
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation.
Nat.Chem.Biol., 11, 2015
4X8G
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BU of 4x8g by Molmil
Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK199
分子名称: CALCIUM ION, Protein-arginine deiminase type-4, [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone
著者Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J.
登録日2014-12-10
公開日2015-01-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.29 Å)
主引用文献Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation.
Nat.Chem.Biol., 11, 2015
3PWY
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BU of 3pwy by Molmil
Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2
分子名称: 3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
著者Elling, R.A, Penny, D.M, Simmons, R.L, Erlanson, D.A, Romanowski, M.J.
登録日2010-12-09
公開日2011-04-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
3QC4
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BU of 3qc4 by Molmil
PDK1 in complex with DFG-OUT inhibitor xxx
分子名称: 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1
著者Arndt, J.W.
登録日2011-01-15
公開日2011-04-20
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
4JT8
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BU of 4jt8 by Molmil
Crystal Structure of human SIRT3 with ELT inhibitor 28 [4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide[
分子名称: 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ...
著者Dai, H.
登録日2013-03-22
公開日2013-04-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3.
J.Med.Chem., 56, 2013
2ZJL
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BU of 2zjl by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
分子名称: Beta-secretase 1, N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
著者Randal, M, Lam, M.B, Lu, W, Romanowski, M.J.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJM
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BU of 2zjm by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide
分子名称: Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide
著者Allison, T.J, Pham, P, Romanowski, M.J, Munshi, S.K.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJI
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BU of 2zji by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
分子名称: Beta-secretase 1, N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
著者Randal, M, Lam, M.B, Romanowski, M.J.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJN
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BU of 2zjn by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide
分子名称: Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
著者Randal, M, Lam, M.B, Fahr, B.T, Romanowski, M.J.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJH
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BU of 2zjh by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide
分子名称: Beta-secretase 1, N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
著者Randal, M, Lam, M.B, Romanowski, M.J.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
4JT9
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BU of 4jt9 by Molmil
Crystal Structure of human SIRT3 with ELT inhibitor 3 [14-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide]
分子名称: 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, GLYCEROL, NAD-dependent protein deacetylase sirtuin-3, ...
著者Dai, H.
登録日2013-03-22
公開日2013-04-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3.
J.Med.Chem., 56, 2013
2ZJK
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BU of 2zjk by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide
分子名称: (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide, Beta-secretase 1
著者Randal, M, Lam, M.B, Lu, W, Romanowski, M.J.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
4JSR
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BU of 4jsr by Molmil
Crystal Structure of human SIRT3 with ELT inhibitor 11c [N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide]
分子名称: N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ...
著者Dai, H.
登録日2013-03-22
公開日2013-04-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3.
J.Med.Chem., 56, 2013
2ZJJ
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BU of 2zjj by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid (2-mercapto-ethyl)-amide
分子名称: (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide, Beta-secretase 1
著者Randal, M, Lam, M.B, Romanowski, M.J.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published

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