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6GE9
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BU of 6ge9 by Molmil
Structure of Mycobacterium tuberculosis GlmU bound to Glc-1P and Ac-CoA
分子名称: 1,2-ETHANEDIOL, 1-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, ...
著者Craggs, P.D, Mouilleron, S, Rejzek, M, de Chiara, C, Young, R.J, Field, R.A, Argyrou, A, de Carvalho, L.P.S.
登録日2018-04-25
公開日2018-05-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献The Mechanism of Acetyl Transfer Catalyzed by Mycobacterium tuberculosis GlmU.
Biochemistry, 57, 2018
4UYD
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BU of 4uyd by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide
分子名称: 1,2-ETHANEDIOL, 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, BROMODOMAIN-CONTAINING PROTEIN 4, ...
著者Chung, C, Bamborough, P, Demont, E.
登録日2014-08-30
公開日2014-09-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
7P4S
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BU of 7p4s by Molmil
BROMODOMAIN OF HUMAN TAF1 (2) WITH naphthyridinone compound
分子名称: 8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one, Isoform 2a of Transcription initiation factor TFIID subunit 1
著者Chung, C.
登録日2021-07-13
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Optimization of Naphthyridones into Selective TATA-Binding Protein Associated Factor 1 (TAF1) Bromodomain Inhibitors.
Acs Med.Chem.Lett., 12, 2021
7QDL
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BU of 7qdl by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567
分子名称: (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4
著者Chung, C.
登録日2021-11-27
公開日2022-12-14
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate.
J.Med.Chem., 65, 2022
6QM8
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BU of 6qm8 by Molmil
Leishmania tarentolae proteasome 20S subunit apo structure
分子名称: Proteasome alpha1 chain, Proteasome alpha2 chain, Proteasome alpha3 chain, ...
著者Rowland, P, Goswami, P.
登録日2019-02-01
公開日2019-04-17
最終更新日2019-12-18
実験手法ELECTRON MICROSCOPY (3.3 Å)
主引用文献Preclinical candidate for the treatment of visceral leishmaniasis that acts through proteasome inhibition.
Proc.Natl.Acad.Sci.USA, 116, 2019
6QM7
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BU of 6qm7 by Molmil
Leishmania tarentolae proteasome 20S subunit complexed with GSK3494245
分子名称: Proteasome alpha1 chain, Proteasome alpha2 chain, Proteasome alpha3 chain, ...
著者Rowland, P, Goswami, P.
登録日2019-02-01
公開日2019-04-17
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (2.8 Å)
主引用文献Preclinical candidate for the treatment of visceral leishmaniasis that acts through proteasome inhibition.
Proc.Natl.Acad.Sci.USA, 116, 2019
4UYE
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BU of 4uye by Molmil
BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-2-oxo-6-(piperidin-1- yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2-methoxybenzamide
分子名称: 1,2-ETHANEDIOL, N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide, PEREGRIN
著者Chung, C, Bamborough, P, Demont, E.
登録日2014-08-30
公開日2014-09-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
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
8PXA
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BU of 8pxa by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (S)-5-(1-((1-(1-isopropylpiperidine-4-carbonyl)piperidin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
分子名称: 1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one, Bromodomain-containing protein 4
著者Chung, C.
登録日2023-07-22
公開日2023-10-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe.
J.Med.Chem., 66, 2023
8PX2
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BU of 8px2 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
分子名称: 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2
著者Chung, C.W.
登録日2023-07-22
公開日2023-10-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.622 Å)
主引用文献Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe.
J.Med.Chem., 66, 2023
8PX8
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BU of 8px8 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-5-(1-((1-acetylpiperidin-3-yl)methyl)-5-bromo-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, ...
著者Chung, C.W.
登録日2023-07-22
公開日2023-10-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.603 Å)
主引用文献Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe.
J.Med.Chem., 66, 2023
8OLU
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BU of 8olu by Molmil
Leishmania tarentolae proteasome 20S subunit in complex with 1-Benzyl-N-(3-(cyclopropylcarbamoyl)phenyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
分子名称: Proteasome alpha 1 subunit, putative, Proteasome alpha 5 subunit, ...
著者Rowland, P.
登録日2023-03-30
公開日2023-08-09
最終更新日2023-08-23
実験手法ELECTRON MICROSCOPY (2.59 Å)
主引用文献Structure-Guided Design and Synthesis of a Pyridazinone Series of Trypanosoma cruzi Proteasome Inhibitors.
J.Med.Chem., 66, 2023
7AX4
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BU of 7ax4 by Molmil
Human TYK2 pseudokinase domain (575-869) in complex with 5-(4-Fluoro-phenyl)-2-ureido-thiophene-3-carboxylic acid amide.
分子名称: 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide, CALCIUM ION, Non-receptor tyrosine-protein kinase TYK2
著者Rowland, P.
登録日2020-11-09
公開日2021-04-14
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Reducing False Positives through the Application of Fluorescence Lifetime Technology: A Comparative Study Using TYK2 Kinase as a Model System.
SLAS Discov, 26, 2021
5G4R
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BU of 5g4r by Molmil
BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2- methoxybenzamide
分子名称: N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-2-methoxy-benzamide, PEREGRIN
著者Chung, C.
登録日2016-05-16
公開日2016-07-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 7, 2016
5G4S
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BU of 5g4s by Molmil
BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-N- ethyl-2-methoxybenzamide
分子名称: 1,2-ETHANEDIOL, N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide, PEREGRIN
著者Chung, C.
登録日2016-05-16
公開日2016-07-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 7, 2016
5MKZ
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BU of 5mkz by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 4-chloro-2-methyl-5-(((3-methylthiophen-2-yl)methyl)amino)pyridazin-3(2H)-one
分子名称: 4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one, Bromodomain-containing protein 4, GLYCEROL
著者Chung, C.-W.
登録日2016-12-05
公開日2017-12-20
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
5ML0
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BU of 5ml0 by Molmil
Bromodomain of Mouse PCAF with (R)-4-chloro-2-methyl-5-((1-methylpiperidin-3-yl)amino)pyridazin-3(2H)-one
分子名称: 1,2-ETHANEDIOL, 4-chlorol-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one, Histone acetyltransferase KAT2B
著者Chung, C.-W.
登録日2016-12-05
公開日2017-12-20
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
5MLJ
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BU of 5mlj by Molmil
Bromodomain of Human GCN5 with 4-bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one
分子名称: 1,2-ETHANEDIOL, 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one, Histone acetyltransferase KAT2A
著者Chung, C.-W.
登録日2016-12-06
公開日2017-12-20
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
5MLI
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BU of 5mli by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 4-chloro-2-methyl-5-(methylamino)pyridazin-3(2H)-one
分子名称: 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one, Bromodomain-containing protein 4
著者Chung, C.-W.
登録日2016-12-06
公開日2017-12-20
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
6YQS
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BU of 6yqs by Molmil
BRD9 with methylpiperazinyl-benzyl-amino-dimethylpyridazinone
分子名称: 2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one, Bromodomain-containing protein 9
著者Chung, C.
登録日2020-04-18
公開日2021-03-24
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.683 Å)
主引用文献Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.
J.Med.Chem., 63, 2020
6YQR
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BU of 6yqr by Molmil
BRD9 with Biphenyl-methylamino-dimethylpyridazinone
分子名称: 2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one, Bromodomain-containing protein 9
著者Chung, C.
登録日2020-04-18
公開日2021-03-24
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.684 Å)
主引用文献Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.
J.Med.Chem., 63, 2020
6YQZ
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BU of 6yqz by Molmil
N-terminal domain of BRD4 with biphenyl-methyamino-dimethylpyridazinone
分子名称: 1,2-ETHANEDIOL, 2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one, Bromodomain-containing protein 4
著者Chung, C.
登録日2020-04-18
公開日2021-03-24
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.
J.Med.Chem., 63, 2020
6YQW
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BRD9 with 4-chloro-2-methyl-methylamino-pyridazinone
分子名称: 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one, Bromodomain-containing protein 9
著者Chung, C.
登録日2020-04-18
公開日2021-04-14
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.
J.Med.Chem., 63, 2020
6Z7G
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BU of 6z7g by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
分子名称: Bromodomain-containing protein 4, N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
著者Chung, C.
登録日2020-05-30
公開日2020-07-29
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Design and Synthesis of a Highly Selective andIn Vivo-Capable Inhibitor of the Second Bromodomain of the Bromodomain and Extra Terminal Domain Family of Proteins.
J.Med.Chem., 63, 2020

 

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