{"id":"https://openalex.org/W4383313558","doi":"https://doi.org/10.1021/acs.jcim.3c00477","title":"Structure-Based Discovery of a Novel Allosteric Inhibitor against Human Dopamine Transporter","display_name":"Structure-Based Discovery of a Novel Allosteric Inhibitor against Human Dopamine Transporter","publication_year":2023,"publication_date":"2023-07-06","ids":{"openalex":"https://openalex.org/W4383313558","doi":"https://doi.org/10.1021/acs.jcim.3c00477","pmid":"https://pubmed.ncbi.nlm.nih.gov/37410882"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00477","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00477","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/A5068598869","display_name":"Shengzhe Deng","orcid":"https://orcid.org/0009-0007-3848-9197"},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shengzhe Deng","raw_affiliation_strings":["Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, School of Pharmaceutical Sciences, Chongqing University, Chongqing 401331, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, School of Pharmaceutical Sciences, Chongqing University, Chongqing 401331, China","institution_ids":["https://openalex.org/I158842170"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110096507","display_name":"Haiwei Zhang","orcid":null},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]},{"id":"https://openalex.org/I4210154480","display_name":"Chongqing Cancer Hospital","ror":"https://ror.org/047d8yx24","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210154480"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Haiwei Zhang","raw_affiliation_strings":["Chongqing Key Laboratory of Translational Research for Cancer Metastasis and Individualized Treatment, Department of Pathology, Chongqing University Cancer Hospital, Chongqing 400030, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chongqing Key Laboratory of Translational Research for Cancer Metastasis and Individualized Treatment, Department of Pathology, Chongqing University Cancer Hospital, Chongqing 400030, China","institution_ids":["https://openalex.org/I4210154480","https://openalex.org/I158842170"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092410113","display_name":"Rongpei Gou","orcid":null},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Rongpei Gou","raw_affiliation_strings":["Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, School of Pharmaceutical Sciences, Chongqing University, Chongqing 401331, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, School of Pharmaceutical Sciences, Chongqing University, Chongqing 401331, China","institution_ids":["https://openalex.org/I158842170"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100708355","display_name":"Ding Luo","orcid":"https://orcid.org/0009-0000-9326-319X"},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ding Luo","raw_affiliation_strings":["Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, School of Pharmaceutical Sciences, Chongqing University, Chongqing 401331, China"],"raw_orcid":"https://orcid.org/0009-0000-9326-319X","affiliations":[{"raw_affiliation_string":"Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, School of Pharmaceutical Sciences, Chongqing University, Chongqing 401331, China","institution_ids":["https://openalex.org/I158842170"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101445684","display_name":"Zerong Liu","orcid":"https://orcid.org/0000-0003-4343-7643"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zerong Liu","raw_affiliation_strings":["Central Nervous System Drug Key Laboratory of Sichuan Province, Sichuan Credit Pharmaceutical Co., Ltd., Luzhou 646000, China"],"raw_orcid":"https://orcid.org/0000-0003-4343-7643","affiliations":[{"raw_affiliation_string":"Central Nervous System Drug Key Laboratory of Sichuan Province, Sichuan Credit Pharmaceutical Co., Ltd., Luzhou 646000, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100755257","display_name":"Feng Zhu","orcid":"https://orcid.org/0000-0001-8069-0053"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Feng Zhu","raw_affiliation_strings":["College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"],"raw_orcid":"https://orcid.org/0000-0001-8069-0053","affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027345342","display_name":"Weiwei Xue","orcid":"https://orcid.org/0000-0002-3285-0574"},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Weiwei Xue","raw_affiliation_strings":["Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, School of Pharmaceutical Sciences, Chongqing University, Chongqing 401331, China"],"raw_orcid":"https://orcid.org/0000-0002-3285-0574","affiliations":[{"raw_affiliation_string":"Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, School of Pharmaceutical Sciences, Chongqing University, Chongqing 401331, China","institution_ids":["https://openalex.org/I158842170"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5027345342","https://openalex.org/A5110096507"],"corresponding_institution_ids":["https://openalex.org/I158842170","https://openalex.org/I4210154480"],"apc_list":null,"apc_paid":null,"fwci":3.2238,"has_fulltext":false,"cited_by_count":22,"citation_normalized_percentile":{"value":0.92250123,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"63","issue":"14","first_page":"4458","last_page":"4467"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9991999864578247,"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"}},"topics":[{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9991999864578247,"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"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9972000122070312,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10077","display_name":"Neuroscience and Neuropharmacology Research","score":0.9954000115394592,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/allosteric-regulation","display_name":"Allosteric regulation","score":0.9666324853897095},{"id":"https://openalex.org/keywords/druggability","display_name":"Druggability","score":0.70377516746521},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6633591651916504},{"id":"https://openalex.org/keywords/dopamine-transporter","display_name":"Dopamine transporter","score":0.643868088722229},{"id":"https://openalex.org/keywords/nomifensine","display_name":"Nomifensine","score":0.608124852180481},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5749232172966003},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5140858292579651},{"id":"https://openalex.org/keywords/allosteric-modulator","display_name":"Allosteric modulator","score":0.49881601333618164},{"id":"https://openalex.org/keywords/transporter","display_name":"Transporter","score":0.43486812710762024},{"id":"https://openalex.org/keywords/dopamine","display_name":"Dopamine","score":0.42770716547966003},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.33639174699783325},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.270449161529541},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2329064905643463},{"id":"https://openalex.org/keywords/neuroscience","display_name":"Neuroscience","score":0.15856939554214478},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.13895612955093384},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.06320324540138245}],"concepts":[{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.9666324853897095},{"id":"https://openalex.org/C10679952","wikidata":"https://www.wikidata.org/wiki/Q5308937","display_name":"Druggability","level":3,"score":0.70377516746521},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6633591651916504},{"id":"https://openalex.org/C2776755682","wikidata":"https://www.wikidata.org/wiki/Q2271947","display_name":"Dopamine transporter","level":4,"score":0.643868088722229},{"id":"https://openalex.org/C2777078754","wikidata":"https://www.wikidata.org/wiki/Q409948","display_name":"Nomifensine","level":4,"score":0.608124852180481},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5749232172966003},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5140858292579651},{"id":"https://openalex.org/C2776038425","wikidata":"https://www.wikidata.org/wiki/Q2649417","display_name":"Allosteric modulator","level":4,"score":0.49881601333618164},{"id":"https://openalex.org/C149011108","wikidata":"https://www.wikidata.org/wiki/Q652985","display_name":"Transporter","level":3,"score":0.43486812710762024},{"id":"https://openalex.org/C513476851","wikidata":"https://www.wikidata.org/wiki/Q170304","display_name":"Dopamine","level":2,"score":0.42770716547966003},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.33639174699783325},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.270449161529541},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2329064905643463},{"id":"https://openalex.org/C169760540","wikidata":"https://www.wikidata.org/wiki/Q207011","display_name":"Neuroscience","level":1,"score":0.15856939554214478},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.13895612955093384},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.06320324540138245},{"id":"https://openalex.org/C137183658","wikidata":"https://www.wikidata.org/wiki/Q461076","display_name":"Dopaminergic","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009627","descriptor_name":"Nomifensine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009627","descriptor_name":"Nomifensine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009627","descriptor_name":"Nomifensine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D050483","descriptor_name":"Dopamine Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D050483","descriptor_name":"Dopamine Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D050483","descriptor_name":"Dopamine Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c00477","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00477","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:37410882","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37410882","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":[{"id":"https://metadata.un.org/sdg/7","score":0.6899999976158142,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G8386304759","display_name":null,"funder_award_id":"21505009","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"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W1178456644","https://openalex.org/W1974880836","https://openalex.org/W1975691556","https://openalex.org/W1982970909","https://openalex.org/W1985176332","https://openalex.org/W1990771438","https://openalex.org/W1995593325","https://openalex.org/W2004608396","https://openalex.org/W2009423060","https://openalex.org/W2012424263","https://openalex.org/W2027423337","https://openalex.org/W2030073764","https://openalex.org/W2031168104","https://openalex.org/W2052500414","https://openalex.org/W2053210492","https://openalex.org/W2079953901","https://openalex.org/W2085902776","https://openalex.org/W2095253451","https://openalex.org/W2102100183","https://openalex.org/W2102377211","https://openalex.org/W2104622728","https://openalex.org/W2132629607","https://openalex.org/W2140831051","https://openalex.org/W2147993766","https://openalex.org/W2154714625","https://openalex.org/W2159975817","https://openalex.org/W2222589778","https://openalex.org/W2323104785","https://openalex.org/W2332712348","https://openalex.org/W2335200606","https://openalex.org/W2404280981","https://openalex.org/W2782438044","https://openalex.org/W2785390464","https://openalex.org/W2789866723","https://openalex.org/W2793495810","https://openalex.org/W2885362413","https://openalex.org/W2897536596","https://openalex.org/W2899478552","https://openalex.org/W2905777899","https://openalex.org/W2940516695","https://openalex.org/W2951064616","https://openalex.org/W2952344173","https://openalex.org/W2954094311","https://openalex.org/W2955244195","https://openalex.org/W3002927469","https://openalex.org/W3030003660","https://openalex.org/W3162293500","https://openalex.org/W3177489574","https://openalex.org/W3185383228","https://openalex.org/W3210331473","https://openalex.org/W4206628652","https://openalex.org/W4211196614","https://openalex.org/W4366082991"],"related_works":["https://openalex.org/W1977182351","https://openalex.org/W2025483729","https://openalex.org/W2905356589","https://openalex.org/W2071335729","https://openalex.org/W2029516351","https://openalex.org/W2068575298","https://openalex.org/W1561875607","https://openalex.org/W2408062498","https://openalex.org/W2017414308","https://openalex.org/W2137819234"],"abstract_inverted_index":{"Human":[0],"dopamine":[1,9],"transporter":[2,97],"(hDAT)":[3],"regulates":[4],"the":[5,34,38,45,78,81,88,94,109,117,121,175,179,219,222,225],"reuptake":[6],"of":[7,26,48,80,93,111,116,133,182,221,228,232],"extracellular":[8],"(DA)":[10],"and":[11,70,99,152,186,194],"is":[12,40],"an":[13,171],"essential":[14],"therapeutic":[15,234],"target":[16],"for":[17,31,108,148,213,224],"central":[18],"nervous":[19],"system":[20],"(CNS)":[21],"diseases.":[22],"The":[23,199],"allosteric":[24,49,62,75,124,180,230],"modulation":[25],"hDAT":[27,65,82,127,159,183],"has":[28],"been":[29],"identified":[30],"decades.":[32],"However,":[33],"molecular":[35,101],"mechanism":[36],"underlying":[37,178],"transportation":[39],"still":[41],"elusive,":[42],"which":[43],"hinders":[44],"rational":[46],"design":[47],"modulators":[50,231],"against":[51],"hDAT.":[52],"Here,":[53],"a":[54,209],"systematic":[55],"structure-based":[56,226],"method":[57,223],"was":[58,84,105,140,168,188],"performed":[59],"to":[60,71,156],"explore":[61],"sites":[63],"on":[64,87,126],"in":[66,128,143,149,203],"inward-open":[67],"(IO)":[68],"conformation":[69],"screen":[72],"compounds":[73,145],"with":[74,120,153],"affinity.":[76],"First,":[77],"model":[79],"structure":[83,92],"constructed":[85],"based":[86],"recently":[89],"reported":[90],"Cryo-EM":[91],"human":[95],"serotonin":[96],"(hSERT)":[98],"Gaussian-accelerated":[100],"dynamics":[102],"(GaMD)":[103],"simulation":[104,193],"further":[106],"utilized":[107],"identification":[110],"intermediate":[112],"energetic":[113],"stable":[114],"states":[115],"transporter.":[118],"Then,":[119],"potential":[122],"druggable":[123],"site":[125],"IO":[129],"conformation,":[130],"virtual":[131],"screening":[132],"seven":[134],"enamine":[135],"chemical":[136],"libraries":[137],"(\u223c440,000":[138],"compounds)":[139],"processed,":[141],"resulting":[142],"10":[144],"being":[146],"purchased":[147],"vitro":[150],"assay":[151],"Z1078601926":[154,185],"discovered":[155,202],"allosterically":[157],"inhibit":[158],"(IC50":[160],"=":[161],"0.527":[162],"[0.284;":[163],"0.988]":[164],"\u03bcM)":[165],"when":[166],"nomifensine":[167,187],"introduced":[169],"as":[170],"orthosteric":[172],"ligand.":[173],"Finally,":[174],"synergistic":[176],"effect":[177],"inhibition":[181],"by":[184],"explored":[189],"using":[190],"additional":[191],"GaMD":[192],"postbinding":[195],"free":[196],"energy":[197],"analysis.":[198],"hit":[200],"compound":[201],"this":[204],"work":[205],"not":[206],"only":[207],"provides":[208],"good":[210],"starting":[211],"point":[212],"lead":[214],"optimization":[215],"but":[216],"also":[217],"demonstrates":[218],"usability":[220],"discovery":[227],"novel":[229],"other":[233],"targets.":[235]},"counts_by_year":[{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":2}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}