{"id":"https://openalex.org/W4315700724","doi":"https://doi.org/10.1021/acs.jcim.2c00458","title":"Discovery and Computational Studies of Potent Covalent Kinase Inhibitors with \u03b1-Substituent Electrophiles Targeting Cysteine","display_name":"Discovery and Computational Studies of Potent Covalent Kinase Inhibitors with \u03b1-Substituent Electrophiles Targeting Cysteine","publication_year":2023,"publication_date":"2023-01-12","ids":{"openalex":"https://openalex.org/W4315700724","doi":"https://doi.org/10.1021/acs.jcim.2c00458","pmid":"https://pubmed.ncbi.nlm.nih.gov/36632804"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00458","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1021/acs.jcim.2c00458","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5025948767","display_name":"Yangcheng Ai","orcid":null},"institutions":[{"id":"https://openalex.org/I58200834","display_name":"Southern Medical University","ror":"https://ror.org/01vjw4z39","country_code":"CN","type":"education","lineage":["https://openalex.org/I58200834"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yangcheng Ai","raw_affiliation_strings":["NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China"],"affiliations":[{"raw_affiliation_string":"NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China","institution_ids":["https://openalex.org/I58200834"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101976484","display_name":"Zichao Yang","orcid":"https://orcid.org/0000-0002-7410-9231"},"institutions":[{"id":"https://openalex.org/I58200834","display_name":"Southern Medical University","ror":"https://ror.org/01vjw4z39","country_code":"CN","type":"education","lineage":["https://openalex.org/I58200834"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zichao Yang","raw_affiliation_strings":["NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China"],"affiliations":[{"raw_affiliation_string":"NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China","institution_ids":["https://openalex.org/I58200834"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069743740","display_name":"Zilong Yang","orcid":"https://orcid.org/0000-0002-7037-0459"},"institutions":[{"id":"https://openalex.org/I58200834","display_name":"Southern Medical University","ror":"https://ror.org/01vjw4z39","country_code":"CN","type":"education","lineage":["https://openalex.org/I58200834"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zilong Yang","raw_affiliation_strings":["NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China"],"affiliations":[{"raw_affiliation_string":"NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China","institution_ids":["https://openalex.org/I58200834"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075447034","display_name":"Shanhe Wan","orcid":"https://orcid.org/0000-0003-3914-8128"},"institutions":[{"id":"https://openalex.org/I58200834","display_name":"Southern Medical University","ror":"https://ror.org/01vjw4z39","country_code":"CN","type":"education","lineage":["https://openalex.org/I58200834"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shanhe Wan","raw_affiliation_strings":["NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China"],"affiliations":[{"raw_affiliation_string":"NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China","institution_ids":["https://openalex.org/I58200834"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103157401","display_name":"Chunhui Huang","orcid":"https://orcid.org/0000-0002-0518-3219"},"institutions":[{"id":"https://openalex.org/I58200834","display_name":"Southern Medical University","ror":"https://ror.org/01vjw4z39","country_code":"CN","type":"education","lineage":["https://openalex.org/I58200834"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chunhui Huang","raw_affiliation_strings":["NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China"],"affiliations":[{"raw_affiliation_string":"NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China","institution_ids":["https://openalex.org/I58200834"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043558118","display_name":"Chuan Huang","orcid":"https://orcid.org/0000-0003-3013-3093"},"institutions":[{"id":"https://openalex.org/I58200834","display_name":"Southern Medical University","ror":"https://ror.org/01vjw4z39","country_code":"CN","type":"education","lineage":["https://openalex.org/I58200834"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chuan Huang","raw_affiliation_strings":["NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China"],"affiliations":[{"raw_affiliation_string":"NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China","institution_ids":["https://openalex.org/I58200834"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101595794","display_name":"Mingxia Li","orcid":"https://orcid.org/0000-0002-6941-7344"},"institutions":[{"id":"https://openalex.org/I58200834","display_name":"Southern Medical University","ror":"https://ror.org/01vjw4z39","country_code":"CN","type":"education","lineage":["https://openalex.org/I58200834"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mingxia Li","raw_affiliation_strings":["NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China"],"affiliations":[{"raw_affiliation_string":"NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China","institution_ids":["https://openalex.org/I58200834"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052354142","display_name":"Zhonghuang Li","orcid":null},"institutions":[{"id":"https://openalex.org/I58200834","display_name":"Southern Medical University","ror":"https://ror.org/01vjw4z39","country_code":"CN","type":"education","lineage":["https://openalex.org/I58200834"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Zhonghuang Li","raw_affiliation_strings":["NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China"],"affiliations":[{"raw_affiliation_string":"NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China","institution_ids":["https://openalex.org/I58200834"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100626088","display_name":"Jiajie Zhang","orcid":"https://orcid.org/0000-0002-3510-4040"},"institutions":[{"id":"https://openalex.org/I58200834","display_name":"Southern Medical University","ror":"https://ror.org/01vjw4z39","country_code":"CN","type":"education","lineage":["https://openalex.org/I58200834"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jiajie Zhang","raw_affiliation_strings":["NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China"],"affiliations":[{"raw_affiliation_string":"NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China","institution_ids":["https://openalex.org/I58200834"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100329652","display_name":"Tingting Zhang","orcid":"https://orcid.org/0000-0003-2012-0846"},"institutions":[{"id":"https://openalex.org/I58200834","display_name":"Southern Medical University","ror":"https://ror.org/01vjw4z39","country_code":"CN","type":"education","lineage":["https://openalex.org/I58200834"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tingting Zhang","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of New Drug Design and Evaluation, Guangzhou510006, PR China","NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China"],"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of New Drug Design and Evaluation, Guangzhou510006, PR China","institution_ids":[]},{"raw_affiliation_string":"NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou510515, PR China","institution_ids":["https://openalex.org/I58200834"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5052354142","https://openalex.org/A5100329652","https://openalex.org/A5100626088"],"corresponding_institution_ids":["https://openalex.org/I58200834"],"apc_list":null,"apc_paid":null,"fwci":0.1541,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.41937139,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"63","issue":"2","first_page":"493","last_page":"506"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10274","display_name":"Synthesis and biological activity","score":0.9936000108718872,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.993399977684021,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/electrophile","display_name":"Electrophile","score":0.7778232097625732},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7771464586257935},{"id":"https://openalex.org/keywords/covalent-bond","display_name":"Covalent bond","score":0.6976702809333801},{"id":"https://openalex.org/keywords/steric-effects","display_name":"Steric effects","score":0.6144005656242371},{"id":"https://openalex.org/keywords/non-covalent-interactions","display_name":"Non-covalent interactions","score":0.6103795170783997},{"id":"https://openalex.org/keywords/substituent","display_name":"Substituent","score":0.5791054368019104},{"id":"https://openalex.org/keywords/cysteine","display_name":"Cysteine","score":0.5619879961013794},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.47227227687835693},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.46644043922424316},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4598122537136078},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.449799507856369},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.2700015902519226},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.26813405752182007},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.15035918354988098},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.14048203825950623},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.09294700622558594}],"concepts":[{"id":"https://openalex.org/C50027330","wikidata":"https://www.wikidata.org/wiki/Q908086","display_name":"Electrophile","level":3,"score":0.7778232097625732},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7771464586257935},{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.6976702809333801},{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.6144005656242371},{"id":"https://openalex.org/C137277065","wikidata":"https://www.wikidata.org/wiki/Q2915446","display_name":"Non-covalent interactions","level":4,"score":0.6103795170783997},{"id":"https://openalex.org/C2778689049","wikidata":"https://www.wikidata.org/wiki/Q898422","display_name":"Substituent","level":2,"score":0.5791054368019104},{"id":"https://openalex.org/C2779201268","wikidata":"https://www.wikidata.org/wiki/Q186474","display_name":"Cysteine","level":3,"score":0.5619879961013794},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.47227227687835693},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.46644043922424316},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4598122537136078},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.449799507856369},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2700015902519226},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.26813405752182007},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15035918354988098},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.14048203825950623},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.09294700622558594},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D013438","descriptor_name":"Sulfhydryl Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013438","descriptor_name":"Sulfhydryl Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013438","descriptor_name":"Sulfhydryl Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c00458","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1021/acs.jcim.2c00458","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:36632804","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36632804","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6","score":0.4399999976158142}],"awards":[{"id":"https://openalex.org/G2713013842","display_name":null,"funder_award_id":"2020B1212060034","funder_id":"https://openalex.org/F4320329841","funder_display_name":"Guangdong Provincial Key Laboratory of Construction Foundation"},{"id":"https://openalex.org/G3345799226","display_name":null,"funder_award_id":"2017B030314030","funder_id":"https://openalex.org/F4320329841","funder_display_name":"Guangdong Provincial Key Laboratory of Construction Foundation"},{"id":"https://openalex.org/G5940408140","display_name":null,"funder_award_id":"21603095","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320329841","display_name":"Guangdong Provincial Key Laboratory of Construction Foundation","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W1125613796","https://openalex.org/W1557061959","https://openalex.org/W1967394241","https://openalex.org/W1975580333","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1995042715","https://openalex.org/W1995770177","https://openalex.org/W1996846370","https://openalex.org/W1996935441","https://openalex.org/W2005236619","https://openalex.org/W2010007525","https://openalex.org/W2011527976","https://openalex.org/W2016408686","https://openalex.org/W2017196167","https://openalex.org/W2019792957","https://openalex.org/W2023271753","https://openalex.org/W2025624195","https://openalex.org/W2034287995","https://openalex.org/W2043509228","https://openalex.org/W2048072131","https://openalex.org/W2057079741","https://openalex.org/W2062482627","https://openalex.org/W2065838297","https://openalex.org/W2066314848","https://openalex.org/W2067174909","https://openalex.org/W2074136156","https://openalex.org/W2075962297","https://openalex.org/W2086957099","https://openalex.org/W2088307139","https://openalex.org/W2088540000","https://openalex.org/W2102377211","https://openalex.org/W2102639464","https://openalex.org/W2105103540","https://openalex.org/W2106140689","https://openalex.org/W2109480388","https://openalex.org/W2127732584","https://openalex.org/W2128307445","https://openalex.org/W2133641393","https://openalex.org/W2142868265","https://openalex.org/W2143981217","https://openalex.org/W2146332813","https://openalex.org/W2147993766","https://openalex.org/W2151220474","https://openalex.org/W2153977062","https://openalex.org/W2157824687","https://openalex.org/W2161605421","https://openalex.org/W2164270482","https://openalex.org/W2517550655","https://openalex.org/W2744292397","https://openalex.org/W2789493946","https://openalex.org/W2796108867","https://openalex.org/W2996084775","https://openalex.org/W3040872576","https://openalex.org/W3096583666","https://openalex.org/W3149078497","https://openalex.org/W3196948241","https://openalex.org/W3207110989"],"related_works":["https://openalex.org/W2143619931","https://openalex.org/W2311228442","https://openalex.org/W1984949433","https://openalex.org/W1974573029","https://openalex.org/W4311320620","https://openalex.org/W783624308","https://openalex.org/W2914212586","https://openalex.org/W1996937817","https://openalex.org/W2150888266","https://openalex.org/W4233202688"],"abstract_inverted_index":{"Both":[0],"reversible":[1,15],"noncovalent":[2,82],"inhibitors":[3,7,17,50,74,134,228],"and":[4,66,71,85,93,98,135,145,172,185,198],"irreversible":[5],"covalent":[6,16,88,217],"targeting":[8,227],"tyrosine":[9],"kinases":[10],"have":[11],"their":[12],"disadvantages.":[13],"The":[14,68,139,162,196,219],"with":[18,25,51,75,95,164],"electrophilic":[19,41,125],"group":[20],"cyanoacrylamide":[21],"as":[22],"warheads":[23],"reacting":[24],"cysteine":[26,226],"residues":[27],"could":[28,180,204],"solve":[29],"the":[30,40,57,61,76,80,86,103,108,121,130,133,143,148,156,160,165,176,183,192,209,212,216,230],"dilemmas.":[31],"However,":[32],"there":[33],"are":[34],"still":[35],"several":[36],"unresolved":[37],"issues":[38],"regarding":[39],"groups.":[42],"In":[43,119],"this":[44,202],"manuscript,":[45],"a":[46],"series":[47],"of":[48,73,107,123,127,147,208,211],"EGFR":[49],"double":[52],"electron-withdrawing":[53,149,166,213],"substituents":[54,126],"introduced":[55],"into":[56],"C<sub>\u03b1</sub>":[58,128],"position":[59],"on":[60,129],"olefin":[62],"bond":[63],"were":[64,91,111,137],"designed":[65],"synthesized.":[67],"binding":[69,83,89,131],"structures":[70],"characteristics":[72],"kinase":[77,136,177,193],"in":[78,155,191,201,215,229],"both":[79],"first":[81],"phase":[84],"second":[87],"step":[90],"explored":[92],"combined":[94],"molecular":[96,99],"docking":[97],"dynamics":[100],"simulations.":[101],"Then,":[102],"reverse":[104],"\u03b2-elimination":[105],"reactions":[106],"thiol-Michael":[109],"adducts":[110],"investigated":[112],"by":[113],"applying":[114],"density":[115],"functional":[116],"theory":[117],"calculations.":[118],"addition,":[120],"effects":[122],"different":[124],"between":[132],"elucidated.":[138],"results":[140,220],"suggested":[141],"that":[142,168],"electrophilicity":[144],"size":[146],"groups":[150,167,214],"play":[151],"an":[152],"important":[153],"role":[154],"specific":[157],"interactions":[158],"during":[159],"reaction.":[161],"compounds":[163],"had":[169],"medium":[170],"electrostatic":[171],"steric":[173],"complementarity":[174],"to":[175,223],"active":[178],"site":[179],"cooperatively":[181],"stabilize":[182],"complexes":[184],"showed":[186],"relatively":[187],"good":[188],"potent":[189],"activities":[190],"assay":[194],"experiment.":[195],"mechanical":[197],"structural":[199],"information":[200],"study":[203],"enhance":[205],"our":[206],"understanding":[207],"functioning":[210],"inhibitors.":[218],"might":[221],"help":[222],"design":[224],"efficient":[225],"future.":[231]},"counts_by_year":[{"year":2024,"cited_by_count":1}],"updated_date":"2025-12-21T01:58:51.020947","created_date":"2025-10-10T00:00:00"}