4L8Z
 
 | | Crystal structure of Human Hsp90 with RL1 | | 分子名称: | Heat shock protein HSP 90-alpha, [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone | | 著者 | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | 登録日 | 2013-06-18 | | 公開日 | 2014-06-18 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.703 Å) | | 主引用文献 | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
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4L93
 | | Crystal structure of Human Hsp90 with S36 | | 分子名称: | 3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone, Heat shock protein HSP 90-alpha | | 著者 | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | 登録日 | 2013-06-18 | | 公開日 | 2014-06-18 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.845 Å) | | 主引用文献 | Crystal structure of Human Hsp90 with S36
To be Published
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4HXM
 | | Brd4 Bromodomain 1 complex with N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}BUTANAMIDE inhibitor | | 分子名称: | Bromodomain-containing protein 4, N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide | | 著者 | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | | 登録日 | 2012-11-12 | | 公開日 | 2013-04-03 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
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4R3M
 | | Crystal structure of Human Hsp90 with JR9 | | 分子名称: | Heat shock protein HSP 90-alpha, N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine | | 著者 | Li, J, Yang, M, Ren, J, Xiong, B, He, J. | | 登録日 | 2014-08-16 | | 公開日 | 2014-11-05 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Multi-substituted 8-aminoimidazo[1,2-a]pyrazines by Groebke-Blackburn-Bienayme reaction and their Hsp90 inhibitory activity.
Org.Biomol.Chem., 13, 2015
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7DNO
 | | Characterization of Peptide Ligands Against WDR5 Isolated Using Phage Display Technique | | 分子名称: | CYS-ARG-THR-LEU-PRO-PHE, WD repeat-containing protein 5 | | 著者 | Cao, J, Cao, D, Xiong, B, Li, Y, Fan, T. | | 登録日 | 2020-12-10 | | 公開日 | 2021-02-10 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Phage-Display Based Discovery and Characterization of Peptide Ligands against WDR5.
Molecules, 26, 2021
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7FAI
 | | CARM1 bound with compound 9 | | 分子名称: | Histone-arginine methyltransferase CARM1, N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine | | 著者 | Cao, D.Y, Li, J, Xiong, B. | | 登録日 | 2021-07-06 | | 公開日 | 2021-11-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.09749269 Å) | | 主引用文献 | Structure-Based Discovery of Potent CARM1 Inhibitors for Solid Tumor and Cancer Immunology Therapy.
J.Med.Chem., 64, 2021
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7VLN
 | | NSD2-PWWP1 domain bound with an imidazol-5-yl benzonitrile compound | | 分子名称: | 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile, Histone-lysine N-methyltransferase NSD2 | | 著者 | Cao, D.Y, Li, Y.L, Li, J, Xiong, B. | | 登録日 | 2021-10-05 | | 公開日 | 2022-07-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.09 Å) | | 主引用文献 | Structure-Based Discovery of a Series of NSD2-PWWP1 Inhibitors.
J.Med.Chem., 65, 2022
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8HJE
 | | Vismodegib binds to the catalytical domain of human Ubiquitin-Specific Protease 28 | | 分子名称: | 2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide, Ubiquitin carboxyl-terminal hydrolase 28 | | 著者 | Shi, L, Wang, H, Xu, Z, Xiong, B, Zhang, N. | | 登録日 | 2022-11-23 | | 公開日 | 2023-05-03 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Structure-based discovery of potent USP28 inhibitors derived from Vismodegib.
Eur.J.Med.Chem., 254, 2023
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8IBQ
 | | Bromodomain and Extra-terminal Domain (BET) BRD4 | | 分子名称: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | | 著者 | Cao, D, Zhiyan, D, Xiong, B. | | 登録日 | 2023-02-10 | | 公開日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain.
J.Med.Chem., 66, 2023
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8IDH
 | | Bromodomain and Extra-terminal Domain (BET) BRD4 | | 分子名称: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | | 著者 | Cao, D, Zhiyan, D, Xiong, B. | | 登録日 | 2023-02-13 | | 公開日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain.
J.Med.Chem., 66, 2023
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7X6T
 | | Discovery of Selective BRD4 BD1 Inhibitor Based on [1,2,4] triazolo [4,3-b] pyridazine Scaffold | | 分子名称: | (2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide, Isoform C of Bromodomain-containing protein 4 | | 著者 | Cao, D, Xiong, B. | | 登録日 | 2022-03-08 | | 公開日 | 2023-03-22 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Discovery of Selective BRD4 BD1 Inhibitor Based on [1,2,4] triazolo [4,3-b] pyridazine Scaffold
To Be Published
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5XHY
 | | BRD4 bound with compound Bdi1 | | 分子名称: | Bromodomain-containing protein 4, ~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-benzenesulfonamide | | 著者 | Xiong, B, Cao, D, Li, Y. | | 登録日 | 2017-04-25 | | 公開日 | 2018-05-02 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.976 Å) | | 主引用文献 | BRD4 bound with compound Bdi1
To Be Published
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5Z0S
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4I59
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4I58
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4IVT
 | | Crystal structure of BACE1 with its inhibitor | | 分子名称: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide, SULFATE ION | | 著者 | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | | 登録日 | 2013-01-23 | | 公開日 | 2013-11-13 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Molecules, 18, 2013
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4IVS
 | | Crystal structure of BACE1 with its inhibitor | | 分子名称: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide | | 著者 | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | | 登録日 | 2013-01-23 | | 公開日 | 2013-11-13 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.636 Å) | | 主引用文献 | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Molecules, 18, 2013
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7C2Q
 | | The crystal structure of COVID-19 main protease in the apo state | | 分子名称: | 3C-like proteinase | | 著者 | Zhou, X.L, Zhong, F.L, Lin, C, Hu, X.H, Zhou, H, Wang, Q.S, Li, j, Zhang, J. | | 登録日 | 2020-05-08 | | 公開日 | 2020-09-02 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Structure of SARS-CoV-2 main protease in the apo state.
Sci China Life Sci, 64, 2021
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8INZ
 | | Cryo-EM structure of human HCN3 channel in apo state | | 分子名称: | 4-[[(2~{S},4~{a}~{R},6~{S},8~{a}~{S})-6-[(4~{S},5~{R})-4-[(2~{S})-butan-2-yl]-5,9-dimethyl-decyl]-4~{a}-methyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-2-yl]oxy]-4-oxidanylidene-butanoic acid, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 3 | | 著者 | Yu, B, Lu, Q.Y, Li, J, Zhang, J. | | 登録日 | 2023-03-10 | | 公開日 | 2024-04-10 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY (2.72 Å) | | 主引用文献 | Cryo-EM structure of human HCN3 channel and its regulation by cAMP.
J.Biol.Chem., 300, 2024
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8WIU
 | | Bromodomain and Extra-terminal Domain (BET) BRD4 | | 分子名称: | 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine, Isoform C of Bromodomain-containing protein 4 | | 著者 | Cao, D, Zhiyan, D, Xiong, B. | | 登録日 | 2023-09-25 | | 公開日 | 2024-01-03 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Discovery of a brain-permeable bromodomain and extra terminal domain (BET) inhibitor with selectivity for BD1 for the treatment of multiple sclerosis.
Eur.J.Med.Chem., 265, 2023
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