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PDB: 17 件
5MW4
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BU of 5mw4 by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD7 [N-(3-(((R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)(methyl)amino)propyl)-2-(3-(2-chloro-3-(2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)ureido)acetamide]
分子名称: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide, ...
著者Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C.
登録日2017-01-18
公開日2017-03-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
5MW3
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BU of 5mw3 by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine]
分子名称: (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C.
登録日2017-01-18
公開日2017-03-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
5MVS
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BU of 5mvs by Molmil
Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine]
分子名称: ADENOSINE, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C.
登録日2017-01-17
公開日2017-03-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
3KGA
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BU of 3kga by Molmil
Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor
分子名称: 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2
著者Kroemer, M, Velcicky, J, Izaac, A, Be, C, Huppertz, C, Pflieger, D, Schlapbach, A, Scheufler, C.
登録日2009-10-28
公開日2010-01-26
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy.
Bioorg.Med.Chem.Lett., 20, 2010
4MTA
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BU of 4mta by Molmil
Crystal structure of Pim-1 kinase domain in complex with 2-methyl-5-phenylfuran-3-carboxylic acid
分子名称: 2-methyl-5-phenylfuran-3-carboxylic acid, GLYCEROL, Serine/threonine-protein kinase pim-1
著者Scheufler, C, Be, C.
登録日2013-09-19
公開日2015-01-14
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Large scale meta-analysis of fragment-based screening campaigns: privileged fragments and complementary technologies.
J Biomol Screen, 20, 2015
5DTR
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BU of 5dtr by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD5 [N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine]
分子名称: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine
著者Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
登録日2015-09-18
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5DTQ
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BU of 5dtq by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD3 [(2,6-dichlorophenyl)(quinolin-6-yl)methanone]
分子名称: (2,6-dichlorophenyl)(quinolin-6-yl)methanone, Histone-lysine N-methyltransferase, H3 lysine-79 specific
著者Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
登録日2015-09-18
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5DTM
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BU of 5dtm by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD1 [4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide]
分子名称: 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific
著者Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
登録日2015-09-18
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
3M42
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BU of 3m42 by Molmil
Crystal structure of MAPKAP kinase 2 (MK2) complexed with a tetracyclic ATP site inhibitor
分子名称: 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2
著者Scheufler, C, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Kroemer, M.
登録日2010-03-10
公開日2011-03-23
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Novel pyrrolo[2,3-f]isoquinoline based MAPKAP-K2 (MK2) inhibitors with potent in vitro and in vivo activity
To be Published
5DT2
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BU of 5dt2 by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD11 [N4-methyl-N2-(2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl)pyrimidine-2,4-diamine]
分子名称: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine, ...
著者Scheufler, C, Gaul, C, Be, C, Moebitz, H.
登録日2015-09-17
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
5DRY
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BU of 5dry by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD3 [N-(1-(2-chlorophenyl)-1H-indol-6-yl)-2-(2-(5-(2-chlorophenyl)-1H-tetrazol-1-yl)acetyl)hydrazinecarboxamide]
分子名称: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide, ...
著者Scheufler, C, Gaul, C, Be, C, Moebitz, H.
登録日2015-09-16
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
5DSX
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BU of 5dsx by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD10 [6'-chloro-1,4-dimethyl-5'-(2-methyl-6-((4-(methylamino)pyrimidin-2-yl)amino)-1H-indol-1-yl)-[3,3'-bipyridin]-2(1H)-one]
分子名称: 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Scheufler, C, Gaul, C, Be, C, Moebitz, H.
登録日2015-09-17
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
6TE6
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BU of 6te6 by Molmil
Crystal structure of Dot1L in complex with an inhibitor (compound 3).
分子名称: Histone-lysine N-methyltransferase, H3 lysine-79 specific, ~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine
著者Scheufler, C, Stauffer, F, Be, C, Moebitz, H.
登録日2019-11-11
公開日2019-12-11
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
5DRT
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BU of 5drt by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD2 [2-(2-(5-((2-chlorophenoxy)methyl)-1H-tetrazol-1-yl)acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide]
分子名称: 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Scheufler, C, Gaul, C, Be, C, Moebitz, H.
登録日2015-09-16
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
6TEL
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BU of 6tel by Molmil
Crystal structure of Dot1L in complex with an inhibitor (compound 10).
分子名称: Histone-lysine N-methyltransferase, H3 lysine-79 specific, POTASSIUM ION, ...
著者Scheufler, C, Stauffer, F, Be, C, Moebitz, H.
登録日2019-11-12
公開日2019-12-11
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
6TEN
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BU of 6ten by Molmil
Crystal structure of Dot1L in complex with an inhibitor (compound 11).
分子名称: 3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Scheufler, C, Stauffer, F, Be, C, Moebitz, H.
登録日2019-11-12
公開日2019-12-11
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
3M2W
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BU of 3m2w by Molmil
Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor
分子名称: 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2
著者Kroemer, M, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Scheufler, C.
登録日2010-03-08
公開日2010-07-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II.
Bioorg.Med.Chem.Lett., 20, 2010

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