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PDB: 103 件
6AY3
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BU of 6ay3 by Molmil
CREBBP bromodomain in complex with Cpd16 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1H-indole-3-carboxamide)
分子名称: 1,2-ETHANEDIOL, 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide, CREB-binding protein, ...
著者Murray, J.M.
登録日2017-09-07
公開日2018-02-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.391 Å)
主引用文献A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
J. Med. Chem., 60, 2017
6BQA
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BU of 6bqa by Molmil
BRD9 bromodomain in complex with 3-(6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide
分子名称: 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Bromodomain-containing protein 9
著者Murray, J.M, Tang, Y.
登録日2017-11-27
公開日2018-11-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.031 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
6BQD
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BU of 6bqd by Molmil
TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide
分子名称: 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1
著者Murray, J.M, Tang, Y.
登録日2017-11-27
公開日2019-02-20
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.136 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
6DF4
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BU of 6df4 by Molmil
TAF1-BD2 in complex with Cpd8 (6-(but-3-en-1-yl)-4-(3-(morpholine-4-carbonyl)phenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one)
分子名称: 6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Transcription initiation factor TFIID subunit
著者Murray, J.M, Tang, Y.
登録日2018-05-14
公開日2018-10-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献GNE-371, a Potent and Selective Chemical Probe for the Second Bromodomains of Human Transcription-Initiation-Factor TFIID Subunit 1 and Transcription-Initiation-Factor TFIID Subunit 1-like.
J. Med. Chem., 61, 2018
6DF7
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BU of 6df7 by Molmil
TAF1-BD2 in complex with Cpd27 (6-(but-3-en-1-yl)-4-(1-methyl-6-(morpholine-4-carbonyl)-1H-benzo[d]imidazol-4-yl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one)
分子名称: 6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Transcription initiation factor TFIID subunit
著者Murray, J.M.
登録日2018-05-14
公開日2018-11-14
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献GNE-371, a Potent and Selective Chemical Probe for the Second Bromodomains of Human Transcription-Initiation-Factor TFIID Subunit 1 and Transcription-Initiation-Factor TFIID Subunit 1-like.
J. Med. Chem., 61, 2018
5I80
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BU of 5i80 by Molmil
BRD4 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide)
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ...
著者Murray, J.M.
登録日2016-02-18
公開日2016-10-12
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.4501 Å)
主引用文献Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
5J7T
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BU of 5j7t by Molmil
Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation
分子名称: Ubiquitin carboxyl-terminal hydrolase 7
著者Murray, J.M, Rouge, L.
登録日2016-04-06
公開日2016-08-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.2001 Å)
主引用文献Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation.
Structure, 24, 2016
5JTJ
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USP7CD-CTP in complex with Ubiquitin
分子名称: CALCIUM ION, Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7
著者Murray, J.M, Rouge, L.
登録日2016-05-09
公開日2016-08-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.321 Å)
主引用文献Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation.
Structure, 24, 2016
5JTV
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USP7CD-UBL45 in complex with Ubiquitin
分子名称: Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 7
著者Murray, J.M, Rouge, L.
登録日2016-05-09
公開日2016-10-12
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.312 Å)
主引用文献Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation.
Structure, 24, 2016
5KU3
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BU of 5ku3 by Molmil
BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone)
分子名称: 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ...
著者Murray, J.M, Huang, W.
登録日2016-07-12
公開日2016-11-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
5KTX
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BU of 5ktx by Molmil
CREBBP bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone)
分子名称: 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, CREB-binding protein, ...
著者Murray, J.M, Noland, C.
登録日2016-07-12
公開日2016-11-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
5KTW
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BU of 5ktw by Molmil
CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)amino)-N-isopropylbenzamide)
分子名称: 1,2-ETHANEDIOL, 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide, CREB-binding protein
著者Murray, J.M, Boenig, G.
登録日2016-07-12
公開日2016-11-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.087 Å)
主引用文献Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
6OQI
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BU of 6oqi by Molmil
CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine)
分子名称: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2
著者Murray, J.M.
登録日2019-04-26
公開日2020-07-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
6OQL
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BU of 6oql by Molmil
CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
分子名称: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6
著者Murray, J.M.
登録日2019-04-26
公開日2020-07-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.707 Å)
主引用文献Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
6OQO
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BU of 6oqo by Molmil
CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine
分子名称: Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
著者Murray, J.M, Boenig, G.D.L.
登録日2019-04-26
公開日2020-07-29
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.977 Å)
主引用文献Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
4D9Q
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BU of 4d9q by Molmil
Inhibiting Alternative Pathway Complement Activation by Targeting the Exosite on Factor D
分子名称: Anti-Factor D, heavy chain, light chain, ...
著者Murray, J.M, Wiesmann, C.
登録日2012-01-11
公開日2012-02-22
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Inhibiting alternative pathway complement activation by targeting the factor d exosite.
J.Biol.Chem., 287, 2012
4D9R
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BU of 4d9r by Molmil
Inhibiting Alternative Pathway Complement Activation by Targeting the Exosite on Factor D
分子名称: CHLORIDE ION, Complement factor D, Fab heavy chain, ...
著者Murray, J.M, Wiesmann, C.
登録日2012-01-11
公開日2012-02-22
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Inhibiting alternative pathway complement activation by targeting the factor d exosite.
J.Biol.Chem., 287, 2012
4E5W
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BU of 4e5w by Molmil
JAK1 kinase (JH1 domain) in complex with compound 26
分子名称: DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
著者Murray, J.M.
登録日2012-03-14
公開日2012-05-30
最終更新日2012-07-11
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E6D
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BU of 4e6d by Molmil
JAK2 kinase (JH1 domain) triple mutant in complex with compound 7
分子名称: 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile, GLYCEROL, Tyrosine-protein kinase JAK2
著者Murray, J.M.
登録日2012-03-15
公開日2012-05-30
最終更新日2023-03-01
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E6Q
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BU of 4e6q by Molmil
JAK2 kinase (JH1 domain) triple mutant in complex with compound 12
分子名称: 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
著者Murray, J.M.
登録日2012-03-15
公開日2012-05-30
最終更新日2012-07-11
実験手法X-RAY DIFFRACTION (1.948 Å)
主引用文献Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4EZK
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BU of 4ezk by Molmil
Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf
分子名称: 2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M.
登録日2012-05-02
公開日2013-04-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.803 Å)
主引用文献Potent and selective inhibitors of PI3K-delta: obtaining isoform selectivity from the affinity pocket and tryptophan shelf
Bioorg.Med.Chem.Lett., 22, 2012
4EZL
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BU of 4ezl by Molmil
Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf
分子名称: 2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M.
登録日2012-05-02
公開日2013-04-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.94 Å)
主引用文献Potent and selective inhibitors of PI3K-delta: obtaining isoform selectivity from the affinity pocket and tryptophan shelf
Bioorg.Med.Chem.Lett., 22, 2012
4EZJ
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BU of 4ezj by Molmil
Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf
分子名称: 2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M.
登録日2012-05-02
公開日2013-04-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.67 Å)
主引用文献Potent and selective inhibitors of PI3K-delta: obtaining isoform selectivity from the affinity pocket and tryptophan shelf
Bioorg.Med.Chem.Lett., 22, 2012
3T8M
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BU of 3t8m by Molmil
Rational Design of PI3K-alpha Inhibitors that Exhibit Selectivity Over the PI3K-beta Isoform
分子名称: N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M, Wiesmann, C.
登録日2011-08-01
公開日2011-11-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Rational Design of PI3K-alpha Inhibitors that Exhibit Selectivity Over the PI3K-beta Isoform
To be Published
3L16
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BU of 3l16 by Molmil
Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
分子名称: 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M, Wiesmann, C.
登録日2009-12-10
公開日2010-02-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010

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