GRL 0617 (BioDeep_00000687185)
代谢物信息卡片
5-Amino-2-Methyl-N-[(1r)-1-Naphthalen-1-Ylethyl]benzamide
化学式: C20H20N2O (304.157555)
中文名称: GRL0617
谱图信息:
最多检出来源 () 0%
分子结构信息
SMILES: CC1=C(C=C(C=C1)N)C(=O)NC(C)C2=CC=CC3=CC=CC=C32
InChI: InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
描述信息
COVID info from PDB, Protein Data Bank
Corona-virus
Coronavirus
SARS-CoV-2
COVID-19
SARS-CoV
COVID19
SARS2
SARS
同义名列表
数据库引用编号
5 个数据库交叉引用编号
- ChEBI: CHEBI:167176
- PubChem: 24941262
- DrugBank: DB08656
- ChEMBL: CHEMBL549695
- CAS: 1093070-16-6
分类词条
相关代谢途径
Reactome(0)
BioCyc(0)
PlantCyc(0)
代谢反应
0 个相关的代谢反应过程信息。
Reactome(0)
BioCyc(0)
WikiPathways(0)
Plant Reactome(0)
INOH(0)
PlantCyc(0)
COVID-19 Disease Map(0)
PathBank(0)
PharmGKB(0)
0 个相关的物种来源信息
在这里通过桑基图来展示出与当前的这个代谢物在我们的BioDeep知识库中具有相关联信息的其他代谢物。在这里进行关联的信息来源主要有：
- PubMed: 来源于PubMed文献库中的文献信息，我们通过自然语言数据挖掘得到的在同一篇文献中被同时提及的相关代谢物列表，这个列表按照代谢物同时出现的文献数量降序排序，取前10个代谢物作为相关研究中关联性很高的代谢物集合展示在桑基图中。
- NCBI Taxonomy: 通过文献数据挖掘，得到的代谢物物种来源信息关联。这个关联信息同样按照出现的次数降序排序，取前10个代谢物作为高关联度的代谢物集合展示在桑吉图上。
- Chemical Taxonomy: 在物质分类上处于同一个分类集合中的其他代谢物
- Chemical Reaction: 在化学反应过程中，存在为当前代谢物相关联的生化反应过程中的反应底物或者反应产物的关联代谢物信息。
点击图上的相关代谢物的名称，可以跳转到相关代谢物的信息页面。
文献列表
- Wenying Yu, Yucheng Zhao, Hui Ye, Nanping Wu, Yixian Liao, Nannan Chen, Zhiling Li, Ning Wan, Haiping Hao, Honggao Yan, Yibei Xiao, Maode Lai. Structure-Based Design of a Dual-Targeted Covalent Inhibitor Against Papain-like and Main Proteases of SARS-CoV-2.
Journal of medicinal chemistry.
2022 12; 65(24):16252-16267. doi:
10.1021/acs.jmedchem.2c00954. [PMID: 36503248] - Glaucio Monteiro Ferreira, Thanigaimalai Pillaiyar, Mario Hiroyuki Hirata, Antti Poso, Thales Kronenberger. Inhibitor induced conformational changes in SARS-COV-2 papain-like protease.
Scientific reports.
2022 Jul; 12(1):11585. doi:
10.1038/s41598-022-15181-y. [PMID: 35803957] - Shovonlal Bhowmick, Nora Abdullah AlFaris, Jozaa Zaidan ALTamimi, Zeid A ALOthman, Pritee Chunarkar Patil, Tahany Saleh Aldayel, Saikh Mohammad Wabaidur, Achintya Saha. Identification of bio-active food compounds as potential SARS-CoV-2 PLpro inhibitors-modulators via negative image-based screening and computational simulations.
Computers in biology and medicine.
2022 06; 145(?):105474. doi:
10.1016/j.compbiomed.2022.105474. [PMID: 35395517] - Nikola Beneš, Luboš Brim, Jakub Kadlecaj, Samuel Pastva, David Šafránek. Exploring attractor bifurcations in Boolean networks.
BMC bioinformatics.
2022 May; 23(1):173. doi:
10.1186/s12859-022-04708-9. [PMID: 35546394] - Sanjay Kumar, Pradipta Paul, Pardeep Yadav, Ridhima Kaul, S S Maitra, Saurabh Kumar Jha, Ali Chaari. A multi-targeted approach to identify potential flavonoids against three targets in the SARS-CoV-2 life cycle.
Computers in biology and medicine.
2022 03; 142(?):105231. doi:
10.1016/j.compbiomed.2022.105231. [PMID: 35032740] - Priyashi Rao, Rohit Patel, Arpit Shukla, Paritosh Parmar, Rakesh M Rawal, Meenu Saraf, Dweipayan Goswami. Identifying structural-functional analogue of GRL0617, the only well-established inhibitor for papain-like protease (PLpro) of SARS-CoV2 from the pool of fungal metabolites using docking and molecular dynamics simulation.
Molecular diversity.
2022 Feb; 26(1):309-329. doi:
10.1007/s11030-021-10220-8. [PMID: 33825097] - Paritosh Parmar, Priyashi Rao, Abhilasha Sharma, Arpit Shukla, Rakesh M Rawal, Meenu Saraf, Baldev V Patel, Dweipayan Goswami. Meticulous assessment of natural compounds from NPASS database for identifying analogue of GRL0617, the only known inhibitor for SARS-CoV2 papain-like protease (PLpro) using rigorous computational workflow.
Molecular diversity.
2022 Feb; 26(1):389-407. doi:
10.1007/s11030-021-10233-3. [PMID: 34008129] - Na Liu, Yichi Zhang, Yingshou Lei, Rui Wang, Meimiao Zhan, Jianbo Liu, Yuhao An, Yaoqi Zhou, Jian Zhan, Feng Yin, Zigang Li. Design and Evaluation of a Novel Peptide-Drug Conjugate Covalently Targeting SARS-CoV-2 Papain-like Protease.
Journal of medicinal chemistry.
2022 01; 65(1):876-884. doi:
10.1021/acs.jmedchem.1c02022. [PMID: 34981929] - Kamonpan Sanachai, Panupong Mahalapbutr, Vannajan Sanghiran Lee, Thanyada Rungrotmongkol, Supot Hannongbua. In Silico Elucidation of Potent Inhibitors and Rational Drug Design against SARS-CoV-2 Papain-like Protease.
The journal of physical chemistry. B.
2021 12; 125(50):13644-13656. doi:
10.1021/acs.jpcb.1c07060. [PMID: 34904832] - Chew Theng Lim, Kang Wei Tan, Mary Wu, Rachel Ulferts, Lee A Armstrong, Eiko Ozono, Lucy S Drury, Jennifer C Milligan, Theresa U Zeisner, Jingkun Zeng, Florian Weissmann, Berta Canal, Ganka Bineva-Todd, Michael Howell, Nicola O'Reilly, Rupert Beale, Yogesh Kulathu, Karim Labib, John F X Diffley. Identifying SARS-CoV-2 antiviral compounds by screening for small molecule inhibitors of Nsp3 papain-like protease.
The Biochemical journal.
2021 07; 478(13):2517-2531. doi:
10.1042/bcj20210244. [PMID: 34198325] - Hengyue Shan, Jianping Liu, Jiali Shen, Jialin Dai, Gang Xu, Kuankuan Lu, Chao Han, Yaru Wang, Xiaolong Xu, Yilun Tong, Huaijiang Xiang, Zhiyuan Ai, Guanglei Zhuang, Junhao Hu, Zheng Zhang, Ying Li, Lifeng Pan, Li Tan. Development of potent and selective inhibitors targeting the papain-like protease of SARS-CoV-2.
Cell chemical biology.
2021 06; 28(6):855-865.e9. doi:
10.1016/j.chembiol.2021.04.020. [PMID: 33979649] - Brendan T Freitas, Ian A Durie, Jackelyn Murray, Jaron E Longo, Holden C Miller, David Crich, Robert Jeff Hogan, Ralph A Tripp, Scott D Pegan. Characterization and Noncovalent Inhibition of the Deubiquitinase and deISGylase Activity of SARS-CoV-2 Papain-Like Protease.
ACS infectious diseases.
2020 08; 6(8):2099-2109. doi:
10.1021/acsinfecdis.0c00168. [PMID: 32428392] - Krishna Kumar, Tania J Lupoli. Exploiting Existing Molecular Scaffolds for Long-Term COVID Treatment.
ACS medicinal chemistry letters.
2020 Jul; 11(7):1357-1360. doi:
10.1021/acsmedchemlett.0c00254. [PMID: 32665808]