LITHIUM CARBONATE (PD071654, XGZVUEUWXADBQD-UHFFFAOYSA-L)

<html> <head> <meta name="viewport" content="width=device-width, initial-scale=1, shrink-to-fit=yes" charset="UTF-8"> <title> LITHIUM CARBONATE (PD071654, XGZVUEUWXADBQD-UHFFFAOYSA-L) </title> <link rel="shortcut icon" href="/static/img/favicon.ico" /> <link rel="stylesheet" href="/static/bootstrap5/css/bootstrap.css"> <link rel="stylesheet" href="/static/bootstrap5/css/bootstrap-reboot.min.css"> <link rel="stylesheet" href="/static/css/pure-min.css"> <link rel="stylesheet" href="/static/css/style.css?version=02a.2024"> <link rel="stylesheet" href="/static/fonts/font-awesome5/css/fontawesome.min.css"> <link rel="stylesheet" href="/static/fonts/font-awesome5/css/solid.min.css"> <link rel="stylesheet" href="/static/fonts/font-awesome5/css/regular.min.css"> <link rel="stylesheet" href="/static/js/jquery-ui-1.12.1/jquery-ui.min.css"> <link rel="stylesheet" href="/static/css/jquery_ui_custom.css?version=02a.2024"> <link rel="stylesheet" href="/static/loading/loading.css"> <link type="text/css" rel="stylesheet" href="/static/css/vue-slider-component.css?version=02a.2024"/> <script src="/static/fonts/font-awesome5/js/fontawesome.min.js"></script> <script src="/static/js/jquery-3.4.1.min.js"></script> <script src="/static/js/jquery-ui-1.12.1/jquery-ui.min.js"></script> <script src="/static/js/popper.min.js"></script> <script src="/static/bootstrap5/js/bootstrap.min.js"></script>  <script src="/static/loading/loading.js"></script> <script src="/static/js/underscore.min.js"></script> <script src="/static/js/utils.js?version=02a.2024"></script> <script src="/static/js/help.js?version=02a.2024"></script> <script src="/static/js/vue.min.js"></script> <script src="/static/js/Sortable.min.js"></script> <script src="/static/js/vuedraggable.umd.min.js"></script> <script src="/static/js/vue-slider-component.umd.min.js"></script> <script src="/static/js/vue-tippy.min.js"></script> <script src="/static/js/vue_components.js?version=02a.2024"></script> <script src="/static/js/compounds.js?version=02a.2024"></script> <link type="text/css" rel="stylesheet" href="/static/css/compound.css?version=02a.2024"/> <script src="/static/js/clipboard.min.js"></script> <script src="/static/js/compound_view.js?version=02a.2024"></script> <script src="/static/js/scrollnav.min.umd.js"></script> </head> <script> BASE_URL = ""; $(document).ready(function(){ create_tooltip('[data-bs-toggle="tooltip"]'); }); VueTippy.tippy.setDefaults({ directive: "tippy", // => v-tippy boundary: 'window', arrowType:'sharp', arrow: true, onMount: function(ttp){ let text = ttp.props.content; if(text.startsWith("key2help")){ text = key2help[text.split(":")[1]].text; } else if(ttp.reference.classList.contains("fs") && text == ''){ text = "Add to filters" } ttp.setContent(`<div>${text}</div>`) } }); const COMPOUND_TYPE = 'standardized'; const COMPOUND_TYPE_HIERARCHY = ['original', 'standardized', 'nonisomeric']; let compound = {"compound_id": 25998, "pdid": "PD071654", "inchikey": "XGZVUEUWXADBQD-UHFFFAOYSA-L", "inchi": "InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "smiles": "O=C([O-])[O-].[Li+].[Li+]", "name": "LITHIUM CARBONATE", "molblock": "LITHIUM CARBONATE\n RDKit 2D\n\n 6 3 0 0 0 0 0 0 0 0999 V2000\n 1.2990 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 3.2500 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0\n -0.0000 1.0000 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 Li 0 0 0 0 0 15 0 0 0 0 0 0\n 1.0000 0.0000 0.0000 Li 0 0 0 0 0 15 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\nM CHG 4 3 -1 4 -1 5 1 6 1\nM END\n\n> <ID>\nPD071654\n\n> <Name>\nLITHIUM CARBONATE\n", "scaffold_id": 79072, "counts": {"names": 18, "target_pathways": 1, "ligand_pathways": 0, "targets": 1, "inactive_targets": 0, "cell_lines": 0, "links": 31, "organisms": 0, "compoundsets": 7}, "attributes": {"name": [{"value": "LITHIUM CARBONATE", "value_id": 87562, "attribute": "name"}, {"value": "Camcolit 400", "value_id": 132350, "attribute": "tradename"}, {"value": "Lithii carbonas", "value_id": 479953, "attribute": "tradename"}, {"value": "Lithium carbonicum", "value_id": 479954, "attribute": "tradename"}, {"value": "CP-1546761", "value_id": 132343, "attribute": "tradename"}, {"value": "Liskonum", "value_id": 132354, "attribute": "tradename"}, {"value": "Carbonic acid, dilithium salt", "value_id": 479955, "attribute": "tradename"}, {"value": "Eskalith Cr", "value_id": 132353, "attribute": "tradename"}, {"value": "Eskalith", "value_id": 132345, "attribute": "tradename"}, {"value": "Lithotabs", "value_id": 132351, "attribute": "tradename"}, {"value": "NSC-16895", "value_id": 281025, "attribute": "tradename"}, {"value": "Lithobid", "value_id": 222322, "attribute": "name"}, {"value": "Phasal", "value_id": 132344, "attribute": "tradename"}, {"value": "Lithonate", "value_id": 132346, "attribute": "tradename"}, {"value": "Lithane", "value_id": 132347, "attribute": "tradename"}, {"value": "CP-15467-61", "value_id": 132352, "attribute": "tradename"}, {"value": "CP-15,467-61", "value_id": 305673, "attribute": "tradename"}, {"value": "Camcolit 250", "value_id": 132349, "attribute": "tradename"}], "cas": [{"value": "554-13-2", "value_id": 155003, "attribute": "cas"}, {"value": "12767-19-0", "value_id": 155002, "attribute": "cas"}], "attribute": {"Primary Target": [{"value": "Glycogen Synthase Kinase 3", "value_id": 332554, "attribute": "Primary Target"}], "MOA": [{"value": "Inhibitor", "value_id": 196127, "attribute": "MOA"}]}, "special": {"targets": "2"}, "drug_tag": {"Drug Status": {"values": ["approved"], "attributeid": 4, "attribute": "Drug Status", "sortable": false, "attribute_type": "drug_tag"}, "Max Phase": {"values": ["4.0"], "attributeid": 107, "attribute": "Max Phase", "sortable": true, "attribute_type": "drug_tag_sortable"}, "Drug indication": {"values": ["Antimanic"], "attributeid": 53, "attribute": "Drug indication", "sortable": false, "attribute_type": "drug_tag"}, "First approval": {"values": ["1970"], "attributeid": 51, "attribute": "First approval", "sortable": true, "attribute_type": "drug_tag_sortable"}}, "tag": {"Availability": {"values": ["available"], "attributeid": 34, "attribute": "Availability", "sortable": false, "attribute_type": "tag"}, "Compound Type": {"values": ["drug"], "attributeid": 3, "attribute": "Compound Type", "sortable": false, "attribute_type": "tag"}}, "probe_tag": {}}, "desc": [{"compound_id": 25998, "value": "Lithium's mechanism of action is still unknown[FDA Label]. Lithium's therapeutic action may be due to a number of effects, ranging from inhibition of enzymes such as glycogen synthase kinase 3, inositol phosphatases, or modulation of glutamate receptors[A176642,A176651].; ;", "attribute": "Pharmacodynamics", "compoundset": null, "compoundsetid": null, "compoundsettype": null, "db": null, "dbid": null}, {"compound_id": 25998, "value": "Lithium's mechanism of action is still unknown[FDA Label]. However, the \u00e2\u0080\u009cinositol depletion theory\u00e2\u0080\u009d suggests 3 main potential targets[A176642]. These targets are inositol monophosphatase, inositol polyphosphatase, and glycogen synthase kinase 3(GSK-3)[A176642,L5843].; ; The \u00e2\u0080\u009cInositol depletion theory\u00e2\u0080\u009d suggests lithium behaves as an uncompetitive inhibitor of inositol monophosphatase in a manner inversely proportional to the degree of stimulus[A176642]. This inhibition lowers levels of inositol triphosphate[L5843]. However, stronger inhibitors of inositol monophosphatase are not as clinically effective and low levels of inositol triphosphate are associated with memory impairment[A176642,L5843].; ; Lithium acts on inositol polyphosphatase as an uncompetitive inhibitor[A176642]. This inhibition is thought to have multiple downstream effects that have yet to be clarified[A176642].; ; Lithium regulates phosphorylation of GSK-3 which regulates other enzymes through phosphorylation[A176642]. Lithium can also inhibit GSK-3 through interfering with the magnesium ion in the active site[A176642].", "attribute": "MOA", "compoundset": null, "compoundsetid": null, "compoundsettype": null, "db": null, "dbid": null}, {"compound_id": 25998, "value": "Lithium is used as a mood stabilizer, and is indicated for the treatment of manic episodes and maintenance of bipolar disorder[FDA Label].", "attribute": "Indication", "compoundset": null, "compoundsetid": null, "compoundsettype": null, "db": null, "dbid": null}, {"compound_id": 25998, "value": "Lithium is primarily eliminated through the kidneys and elimination in the feces is insignificant[FDA Label].", "attribute": "ROE", "compoundset": null, "compoundsetid": null, "compoundsettype": null, "db": null, "dbid": null}, {"compound_id": 25998, "value": "In rats, the oral LD50 is 525mg/kg and the inhalation LC50 is >2.17mg/L over 4 hours[MSDS].; ; There is insufficient data regarding the carcinogenicity, mutagenicity, or fertility impairment of lithium carbonate[FDA Label]. However, studies in rats and mice have shown repeated daily dosing of lithium carbonate result in adverse effects on male reproductive organs, spermatogenesis, and testosterone levels[FDA Label].; ; There is conflicting evidence regarding the incidence of cardiovascular abnormalities in first trimester administration of lithium[FDA Label]. Animal studies have shown adverse effects on the fetus and fertility overall[FDA Label]. The risk and benefit of lithium use in pregnancy must be weighed and should lithium treatment continue in pregnancy, serum lithium concentrations should be regularly monitored, dosages should be adjusted, and lithium should be decreased or stopped 2 or 3 days before delivery to avoid maternal and/or neonatal toxicity[FDA Label].; ; Breastfeeding is not recommended with maternal lithium use but if it is continued, the infant should be monitored for thyroid function and symptoms of lithium toxicity such as hypertonia, hypothermia, cyanosis, and ECG changes[FDA Label].; ; Safety in effectiveness in patients under 12 years has not been established, however dosing for patients 12 years and older is similar to that of adult patients[FDA Label].; ; Safety in geriatric patients has not been established, however caution is advised when using lithium as this population is more likely to have impaired renal function[FDA Label].; ; Patients with creatinine clearance between 30mL/min and 89mL/min should be started at a lower dose and slowly titrated to the correct dose while monitoring serum lithium levels[FDA Label]. Patients with a creatinine clearance less than 30mL/min should not take lithium, especially in the case of a low sodium diet[FDA Label].", "attribute": "Toxicity", "compoundset": null, "compoundsetid": null, "compoundsettype": null, "db": null, "dbid": null}, {"compound_id": 25998, "value": "Lithium carbonate is not metabolized before excretion[FDA Label].", "attribute": "Metabolism", "compoundset": null, "compoundsetid": null, "compoundsettype": null, "db": null, "dbid": null}, {"compound_id": 25998, "value": "Lithium absorption is rapid and oral bioavailability is close to 100%[A176639].", "attribute": "Absorption", "compoundset": null, "compoundsetid": null, "compoundsettype": null, "db": null, "dbid": null}, {"compound_id": 25998, "value": "The half life of lithium carbonate is 18 to 36 hours[FDA Label]. Other sources say it may be 7 to 20 hours[L5858].", "attribute": "Half-Life", "compoundset": null, "compoundsetid": null, "compoundsettype": null, "db": null, "dbid": null}, {"compound_id": 25998, "value": "Selective inhibitor of OXE-R Gbetagamma signaling", "attribute": "description", "compoundset": "Tocris Bioactive Compound Library", "compoundsetid": 285, "compoundsettype": "commercial", "db": null, "dbid": null, "source": "Tocris Bioactive Compound Library", "url": "https://www.tocris.com/search.php?Value=4740&Type=QuickSearch"}], "children": {"original": [25998], "standardized": [25998], "nonisomeric": [25998]}, "scaffold_siblings_count": 6556, "compoundsets": [{"compound_id": 25998, "free_of_charge": false, "compoundset_id": 27, "name": "ChEMBL Approved Drugs", "type": "drug", "urls": {"CHEMBL1200826": "https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL1200826"}}, {"compound_id": 25998, "free_of_charge": false, "compoundset_id": 515, "name": "ChEMBL Drugs", "type": "drug", "urls": {"CHEMBL1200826": "https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL1200826"}}, {"compound_id": 25998, "free_of_charge": false, "compoundset_id": 24, "name": "DrugBank", "type": "drug", "urls": {"DB14509": "http://www.drugbank.ca/drugs/DB14509"}}, {"compound_id": 25998, "free_of_charge": false, "compoundset_id": 516, "name": "DrugBank Approved Drugs", "type": "drug", "urls": {"DB14509": "http://www.drugbank.ca/drugs/DB14509"}}, {"compound_id": 25998, "free_of_charge": false, "compoundset_id": 201, "name": "DrugMatrix", "type": "noncommercial"}, {"compound_id": 25998, "free_of_charge": false, "compoundset_id": 200, "name": "TargetMol Bioactive Compound Library", "type": "commercial", "urls": {"T8131": "https://www.targetmol.com/search2?keyword=T8131"}}, {"compound_id": 25998, "free_of_charge": false, "compoundset_id": 285, "name": "Tocris Bioactive Compound Library", "type": "commercial", "urls": {"4740": "https://www.tocris.com/search.php?Value=4740&Type=QuickSearch"}}], "properties": [{"acronym": "mw", "label": "Molecular Weight", "value": 74.02}, {"acronym": "hba", "label": "Hydrogen Bond Acceptors", "value": 3}, {"acronym": "hbd", "label": "Hydrogen Bond Donors", "value": 0}, {"acronym": "rb", "label": "Rotatable Bonds", "value": 0}, {"acronym": "rc", "label": "Ring Count", "value": 0}, {"acronym": "arc", "label": "Aromatic Ring Count", "value": 0}, {"acronym": "logp", "label": "cLogP", "value": -8.44}, {"acronym": "tpsa", "label": "TPSA", "value": 63.19}, {"acronym": "fcsp3", "label": "Fraction CSP3", "value": 0.0}, {"acronym": "ncc", "label": "Chiral centers", "value": 0.0}, {"acronym": "lrs", "label": "Largest ring", "value": 0.0}, {"acronym": "qed", "label": "QED", "value": 0.27}], "links": {"ACToR": [{"externaldb_id": 27, "ligand_id": "12767-19-0", "compound_id": 25998, "pk": 2502595, "db": "ACToR", "url": "http://actor.epa.gov/actor/chemical.xhtml?casrn=12767-19-0"}, {"externaldb_id": 27, "ligand_id": "554-13-2", "compound_id": 25998, "pk": 2502596, "db": "ACToR", "url": "http://actor.epa.gov/actor/chemical.xhtml?casrn=554-13-2"}], "Brenda": [{"externaldb_id": 37, "ligand_id": "172057", "compound_id": 25998, "pk": 2502600, "db": "Brenda", "url": "http://www.brenda-enzymes.org/ligand.php?brenda_ligand_id=172057"}], "ChEBI": [{"externaldb_id": 7, "ligand_id": "6504", "compound_id": 25998, "pk": 2502588, "db": "ChEBI", "url": "http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6504"}], "ChEMBL": [{"externaldb_id": 2, "ligand_id": "CHEMBL1200826", "compound_id": 25998, "pk": 8796648, "db": "ChEMBL", "url": "https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL1200826"}], "ChemicalBook": [{"externaldb_id": 39, "ligand_id": "CB5852228", "compound_id": 25998, "pk": 4384978, "db": "ChemicalBook", "url": "https://www.chemicalbook.com/ChemicalProductProperty_EN_CB5852228.htm"}], "ChemSpider": [{"externaldb_id": 11, "ligand_id": "10654", "compound_id": 25998, "pk": 2502584, "db": "ChemSpider", "url": "http://www.chemspider.com/Chemical-Structure.10654.html"}], "ClinicalTrials.gov": [{"externaldb_id": 43, "ligand_id": "LITHOBID", "compound_id": 25998, "pk": 7454948, "db": "ClinicalTrials.gov", "url": "https://www.clinicaltrials.gov/ct2/results?&type=Intr&intr=LITHOBID"}, {"externaldb_id": 43, "ligand_id": "ESKALITH", "compound_id": 25998, "pk": 7454949, "db": "ClinicalTrials.gov", "url": "https://www.clinicaltrials.gov/ct2/results?&type=Intr&intr=ESKALITH"}, {"externaldb_id": 43, "ligand_id": "NSC-16895", "compound_id": 25998, "pk": 7454950, "db": "ClinicalTrials.gov", "url": "https://www.clinicaltrials.gov/ct2/results?&type=Intr&intr=NSC-16895"}, {"externaldb_id": 43, "ligand_id": "LITHONATE", "compound_id": 25998, "pk": 7454951, "db": "ClinicalTrials.gov", "url": "https://www.clinicaltrials.gov/ct2/results?&type=Intr&intr=LITHONATE"}, {"externaldb_id": 43, "ligand_id": "LITHIUM CARBONATE", "compound_id": 25998, "pk": 7454952, "db": "ClinicalTrials.gov", "url": "https://www.clinicaltrials.gov/ct2/results?&type=Intr&intr=LITHIUM CARBONATE"}, {"externaldb_id": 43, "ligand_id": "LITHOTABS", "compound_id": 25998, "pk": 7454953, "db": "ClinicalTrials.gov", "url": "https://www.clinicaltrials.gov/ct2/results?&type=Intr&intr=LITHOTABS"}, {"externaldb_id": 43, "ligand_id": "LITHANE", "compound_id": 25998, "pk": 7454954, "db": "ClinicalTrials.gov", "url": "https://www.clinicaltrials.gov/ct2/results?&type=Intr&intr=LITHANE"}], "CompTox": [{"externaldb_id": 31, "ligand_id": "DTXSID1023784", "compound_id": 25998, "pk": 2502599, "db": "CompTox", "url": "https://comptox.epa.gov/dashboard/DTXSID1023784"}], "DailyMed": [{"externaldb_id": 42, "ligand_id": "LITHIUM CARBONATE", "compound_id": 25998, "pk": 7454947, "db": "DailyMed", "url": "https://dailymed.nlm.nih.gov/dailymed/search.cfm?adv=1&labeltype=human&query=LITHIUM CARBONATE"}], "DrugBank": [{"externaldb_id": 4, "ligand_id": "DB14509", "compound_id": 25998, "pk": 8796649, "db": "DrugBank", "url": "https://www.drugbank.ca/drugs/DB14509"}], "eMolecules": [{"externaldb_id": 16, "ligand_id": "480443", "compound_id": 25998, "pk": 2502589, "db": "eMolecules", "url": "https://www.emolecules.com/cgi-bin/more?vid=480443"}], "FDA SRS": [{"externaldb_id": 19, "ligand_id": "2BMD2GNA4V", "compound_id": 25998, "pk": 2502590, "db": "FDA SRS", "url": "http://fdasis.nlm.nih.gov/srs/ProxyServlet?mergeData=true&objectHandle=DBMaint&APPLICATION_NAME=fdasrs&actionHandle=default&nextPage=jsp/srs/ResultScreen.jsp&TXTSUPERLISTID=2BMD2GNA4V"}], "GSRS": [{"externaldb_id": 41, "ligand_id": "27a7a8b3-269b-42ac-a5dc-b4f549c162b6", "compound_id": 25998, "pk": 6896269, "db": "GSRS", "url": "https://ginas.ncats.nih.gov/ginas/app/substance/27a7a8b3-269b-42ac-a5dc-b4f549c162b6"}], "KEGG": [{"externaldb_id": 14, "ligand_id": "C07964", "compound_id": 25998, "pk": 2502587, "db": "KEGG", "url": "http://www.genome.jp/dbget-bin/www_bget?C07964"}], "MolPort": [{"externaldb_id": 12, "ligand_id": "MolPort-003-927-648", "compound_id": 25998, "pk": 8796661, "db": "MolPort", "url": "https://www.molport.com/shop/molecule-link/MolPort-003-927-648"}], "Nikkaji": [{"externaldb_id": 29, "ligand_id": "J425A", "compound_id": 25998, "pk": 2502598, "db": "Nikkaji", "url": "http://nikkajiweb.jst.go.jp/nikkaji_web/pages/top_e.jsp?CONTENT=syosai&SN=J425A"}], "PubChem": [{"externaldb_id": 8, "ligand_id": "516884", "compound_id": 25998, "pk": 2502593, "db": "PubChem", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/516884"}, {"externaldb_id": 8, "ligand_id": "11125", "compound_id": 25998, "pk": 2502594, "db": "PubChem", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/11125"}], "PubChem DOTF": [{"externaldb_id": 9, "ligand_id": "24714729", "compound_id": 25998, "pk": 2502586, "db": "PubChem DOTF", "url": "http://pubchem.ncbi.nlm.nih.gov/substance/24714729"}], "PubChem TPS": [{"externaldb_id": 24, "ligand_id": "15146288", "compound_id": 25998, "pk": 2502592, "db": "PubChem TPS", "url": "http://pubchem.ncbi.nlm.nih.gov/substance/15146288"}], "Reactome": [{"externaldb_id": 10, "ligand_id": "10654", "compound_id": 25998, "pk": 3132519, "db": "Reactome", "url": ""}], "RxNorm": [{"externaldb_id": 45, "ligand_id": "LITHIUM CARBONATE", "compound_id": 25998, "pk": 8796674, "db": "RxNorm", "url": "https://mor.nlm.nih.gov/RxNav/search?searchBy=RXCUI&searchTerm=LITHIUM CARBONATE"}, {"externaldb_id": 45, "ligand_id": "LITHOBID", "compound_id": 25998, "pk": 8796675, "db": "RxNorm", "url": "https://mor.nlm.nih.gov/RxNav/search?searchBy=RXCUI&searchTerm=LITHOBID"}], "SureChEMBL": [{"externaldb_id": 20, "ligand_id": "SCHEMBL25389", "compound_id": 25998, "pk": 2502591, "db": "SureChEMBL", "url": "https://www.surechembl.org/chemical/SCHEMBL25389"}]}, "ligand_pathways": {}, "structure_filters": [], "target_pathways": [{"basetarget_id": 3567, "pathway_id": 121261, "dbid": "R-HSA-1855183", "pathway_name": "Synthesis of IP2, IP, and Ins in the cytosol", "db": "Reactome", "pathway_url": "http://www.reactome.org/PathwayBrowser/#/R-HSA-1855183", "targets": [3567]}], "targets": {"3567": {"activity_value": null, "cell_potency": null, "compound_id": 25998, "gene_name": "IMPA1", "target_name": "Inositol monophosphatase 1", "target_id": 3567, "target_type": "single protein", "targettype_id": 5, "references": 0, "human": true, "cell_human": null, "compoundtype": "standardized", "activity_unit": null, "values": {}, "cgtop": false, "endogenous": false, "action": ["inhibitor"], "action_type": ["negative"], "selectivity": {}, "sort_value": -1, "pathways": 1}, "order": [3567]}, "scores": false, "probes": [], "inactive_targets": [], "flags": {"probe": {"value": false, "label": "Not a probe", "color": "opacity-half"}, "drug": {"value": "approved", "label": "approved drug", "color": "green_bg"}, "natural_product": {"value": false, "label": "Not a natural product", "color": "opacity-half"}, "available": {"value": true, "color": "green_bg", "label": "available to buy"}, "alert": {"value": false, "label": "no structural alerts", "color": "green_bg"}, "pd_approved": {"value": false, "label": "Not a P&D approved probe", "color": "opacity-half"}, "targets": {"value": 1, "label": "1 annotated protein targets", "color": "green_bg"}}, "references": [], "related": {}, "compoundset2url": {"27": "https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL1200826", "515": "https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL1200826", "24": "http://www.drugbank.ca/drugs/DB14509", "516": "http://www.drugbank.ca/drugs/DB14509", "200": "https://www.targetmol.com/search2?keyword=T8131", "285": "https://www.tocris.com/search.php?Value=4740&Type=QuickSearch"}, "orthogonal_probes": [], "similar_probes": [], "probe_control": {}}; </script> <script> (function(i,s,o,g,r,a,m){i['GoogleAnalyticsObject']=r;i[r]=i[r]||function(){ (i[r].q=i[r].q||[]).push(arguments)},i[r].l=1*new Date();a=s.createElement(o), m=s.getElementsByTagName(o)[0];a.async=1;a.src=g;m.parentNode.insertBefore(a,m) })(window,document,'script','https://www.google-analytics.com/analytics.js','ga'); ga('create', 'UA-79754655-1', 'auto'); ga('send', 'pageview'); </script> <style> .compound-target{ border-bottom: solid #d2d2d2 1px; } #scroll-menu a{ text-decoration: none; } #similarity_slider{ width: 200px !important; } #similar_compounds:has(*){ padding: 1rem; } #MOL{ white-space: pre-wrap; } </style> <body> <div id="navigation" class="pure-menu pure-menu-horizontal container-fluid px-0"> <nav id="main_menu" class="navbar navbar-expand-lg py-0"> <a href="/home/" class="fs-11 hover main_menu_button py-1 px-3">  <div style="padding: 2px; border-radius: 50%; width: 52px; height: 52px;"> <img id='logo' src="/static/img/pd_logo.svg" alt=""> </div> <div class="text-end fw-700"> <div class="white">Probes</div> <div class="d-flex"><span class="me-1" style="color: #d2d2d2">&</span><span class="white">Drugs</span></div> </div>   </a> <button class="navbar-toggler me-1" type="button" data-bs-toggle="collapse" data-bs-target="#navbarNav" aria-controls="navbarNav" aria-expanded="false" aria-label="Toggle navigation"> <span class="navbar-toggler-icon white"> <i class="fa fa-bars m-0"></i> </span> </button> <div class="collapse navbar-collapse justify-content-between" id="navbarNav"> <ul class="navbar-nav"> <li class="nav-item hover main_menu_button selected"> <a class="nav-link" href="/compounds/standardized"> <img class='menu_icon' src="/static/img/compound_icon_white.svg" alt="COMPOUNDS">Compounds </a> </li> <li class="nav-item hover main_menu_button "> <a class="nav-link" href="/compoundsets"> <img class='menu_icon' src="/static/img/compoundset_main_menu_icon.svg" alt="COMPOUND SETS">Compound Sets </a> </li> <li class="nav-item hover main_menu_button "> <a class="nav-link" href="/customsets"> <img class='menu_icon' src="/static/img/customset_icon_444444.svg" alt="CUSTOM SETS">Custom Sets </a> </li> <li class="nav-item hover main_menu_button "> <a class="nav-link" href="/faq"> <div class='fa far fa-question-circle'></div>Help </a> </li> <li class="nav-item hover main_menu_button "> <a class="nav-link" href="/news"> <div class='fa far fa-newspaper'></div>News </a> </li> <li class="nav-item hover main_menu_button"> <a class="nav-link" href="/login/"><div class='fa far fa-user-circle'></div>Login </a> </li> </ul> </div> </nav> <div class="sub_menu"> <div class="bold subheader"> <div> <span id="pdid" class="me-2" data-compoundid='25998'>PD071654</span> LITHIUM CARBONATE </div> </div> </div> <div id='browser_detection'></div> </div> <div id="content"> <search id="omnisearch" :options="search" :structure_search_icon="'structure_search_icon_simple_white.svg'"></search> <structure_search :selected="'similarity'" :submit_type="'url'" :structure_search_icon="'structure_search_icon_simple_white.svg'" > </structure_search> <div class="container-fluid d-flex w-100 px-0"> <div id="compound_view" class="container-fluid px-0 d-flex justify-content-center"> <div id="scroll-menu" class="d-none d-xl-block"> <div id="menu"></div> </div> <div class="mx-2 container"> <div id="top" class="mt-4 d-grid grid-md-col-3 gap-2"> <div style="grid-area: a;" class="d-grid gap-2"> <div class="section"> <div class="pd-heading"> <div class="left"> <img src="/static/img/compound_info_icon_444444.svg" alt=""> <div class="label">General</div> </div> </div> <div class="values"> <div class="pd-row"> <div class="label">Preferred name</div> <div class="value">LITHIUM CARBONATE</div> </div> <div class="pd-row"> <div class="label">Synonyms</div> <div class="value d-flex align-items-center"> <div class="name"> Camcolit 400 <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Lithii carbonas <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Lithium carbonicum <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> CP-1546761 <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Liskonum <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Carbonic acid, dilithium salt <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Eskalith Cr <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Eskalith <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Lithotabs <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> NSC-16895 <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Lithobid <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Phasal <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Lithonate <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Lithane <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> CP-15467-61 <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> CP-15,467-61 <span class="d-none source">()</span> </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> Camcolit 250 <span class="d-none source">()</span> </div> </div> </div> <div class="pd-row"> <div class="label">P&D ID</div> <div class="value"> PD071654 </div> </div> <div class="pd-row"> <div class="label">CAS</div> <div class="value d-flex align-items-center"> <div class="name"> 554-13-2 </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> 12767-19-0 </div> </div> </div> <div class="pd-row"> <div class="label">Tags</div> <div class="value d-flex align-items-center"> <div class="name"> available </div> <div class="circle-spacer fa fa-circle black"></div> <div class="name"> drug </div> </div> </div> <div class="pd-row"> <div class="label">Drug Status</div> <div class="value d-flex align-items-center"> <div class="name"> approved </div> </div> </div> <div class="pd-row"> <div class="label">Max Phase</div> <div class="value d-flex align-items-center"> <div class="name"> 4.0 </div> </div> </div> <div class="pd-row"> <div class="label">Drug indication</div> <div class="value d-flex align-items-center"> <div class="name"> Antimanic </div> </div> </div> <div class="pd-row"> <div class="label">First approval</div> <div class="value d-flex align-items-center"> <div class="name"> 1970 </div> </div> </div> </div> </div> <template v-if="compound.flags.probe.value && compound.flags.probe.value != 'obsolete'"> <div id="control_compound" class="section"> <div class="pd-heading"> <div class="left"> <div><img src="/static/img/probe_control_icon_444444.svg"></div> <div class="label">Probe control</div> <div class="ms-1 fa fa-question-circle" v-tippy content="key2help:probe control"></div> </div> </div> <div class="values d-flex justify-content-center"> <div class="msg black text-center"><div class="fa fa-exclamation-circle red"></div> Probe control not defined</div> </div> </div> <div id="orthogonal_probes" class="section"> <div class="pd-heading"> <div class="left"> <div><img src="/static/img/orthogonal_probe_icon_444444.svg"></div> <div class="label">Orthogonal probes</div> <div class="ms-1 fa fa-question-circle" v-tippy content="key2help:orthogonal probe"></div> </div> <div class="right"> <div class="count">0</div> </div> </div> <div class="compounds-wrapper simple values p-3" data-view="simple"> <template v-if="compound.orthogonal_probes.length > 0"> <template v-for="c in compound.orthogonal_probes" :key="c"> <compound v-if="compounds[c] !== undefined" :compound="compounds[c]"></compound> </template> </template> <div v-else class="msg black text-center"><div class="fa fa-exclamation-circle red"></div> No orthogonal probes found</div> </div> </div> <div id="similar_probes" class="section"> <div class="pd-heading"> <div class="left"> <div><img src="/static/img/probe_similar_icon_444444.svg"></div> <div class="label">Similar probes</div> <div class="ms-1 fa fa-question-circle" v-tippy content="key2help:similar probe"></div> </div> <div class="right"> <div class="count">0</div> </div> </div> <div class="compounds-wrapper values p-3 simple"> <template v-if="compound.similar_probes.length > 0"> <template v-for="c in compound.similar_probes" :key="c"> <compound v-if="compounds[c] !== undefined" :compound="compounds[c]"></compound> </template> </template> <div v-else class="msg black text-center"><div class="fa fa-exclamation-circle red"></div> No structurally similar probes found</div> </div> </div> </template> </div> <div class="right position-relative" style="grid-area: b;"> <div id="right_wrapper" class="d-grid gap-2"> <div id="compound_img" class="section"> <div class="pd-heading"> <div class="left"> <img src="/static/img/original_compound_icon_444444.svg" alt=""> Structure </div> </div> <compound :compound="compound" :width="300" style="grid-template: 'a' auto / 1fr"></compound> </div> <div v-if="compound.flags.probe.value && compound.flags.probe.value != 'obsolete'" class="section"> <div class="pd-heading"> <div class="left"> <div><img src="/static/img/score_icon.svg"></div> <div class="label">Probe scores</div> </div> <div class="right"> </div> </div> <div class="values"> <div class="d-flex align-items-center justify-content-between pb-1"> <div class="fw-700 fs-1 d-flex align-items-center px-2"> <img src="/static/img/probe_score_icon_444444.svg" alt="" style="height: 1.5rem"> P&D probe-likeness score <a href="/faq#pdps" class="ms-1 fa fa-question-circle" v-tippy content="key2help:P&D probe-likeness score"></a> </div> <template v-if="pdpsView === 'simple'"> <badge :title="'Show details'" :icon="'fa fa-bars'" class="black_bg" @click.native="pdpsView = 'detailed'" /> </template> <template v-else> <badge :title="'Hide details'" :icon="'fa fa-th'" class="black_bg" @click.native="pdpsView = 'simple'" /> </template> </div> <div id="pdps_detailed" class="p-1 pd-shadow light-gray_bg d-grid align-items-center gap-025" style="border: solid #d2d2d2 1px" :style="{'grid-template-columns': pdpsView === 'simple' ? 'repeat(7, 1fr)' : 'repeat(1, 1fr)'}"> <div v-for="(v, k) in compound.criteria" :style="{'grid-template-columns': pdpsView === 'simple' ? 'auto' : '1fr 2fr 1fr'}" class="d-grid"> <div class="d-flex flex-column align-items-center br-2" :class="v.color" v-tippy :content="v.label + '<div>' + v.value + '</div>'"> <img :src="'/static/img/score_' + k + '_white.svg'" alt=""> <div class="black_bg white fw-700 w-100 text-center">[[ v.score ]]%</div> </div> <template v-if="pdpsView === 'detailed'"> <div class="d-flex align-items-center fw-700">[[ v.label ]]</div> <div class="d-flex align-items-center justify-content-center fw-700">[[ v.value ]]</div> </template> </div> </div> <scores v-if="compound.scores" :scores="compound.scores" :row-padding="'pt-2'" :bar-width="'130px'" class="gap-05 py-3 fs-08"/> </div> </div> </div> </div> </div> <div class="d-grid gap-2 mt-4 w-100"> <div id="structure_formats" class="section"> <div class="pd-heading"> <div class="left"> <img src="/static/img/compound_main_menu_icon.svg" alt=""> <div class="label">Structure formats</div> </div> </div> <div class="values"> <div v-for="format in ['SMILES', 'InChI', 'InChIkey', 'MOL']" :id="format" class="subsection"> <div class='pd-heading'>[[ format ]]</div> <div class="structure_format"> <div class='structure'>[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]</div> <div v-tippy class='hover clipboard fa fa-clipboard' content='Copy to clipboard' :data-clipboard-target="'#' + format + ' .structure'"></div> </div> </div> </div> </div> <div id="description" class="section "> <div class="pd-heading"> <div class="left"> <div class='fa far fa-file-alt'></div> <div class="label">Description</div> <div class="comment">(extracted from source data)</div> </div> </div> <div class="values p-3"> <div class="description"> <span class="name fw-bold">PHARMACODYNAMICS</span> Lithium's mechanism of action is still unknown[FDA Label]. Lithium's therapeutic action may be due to a number of effects, ranging from inhibition of enzymes such as glycogen synthase kinase 3, inositol phosphatases, or modulation of glutamate receptors[A176642,A176651].; ; </div> <div class="description"> <span class="name fw-bold">MOA</span> Lithium's mechanism of action is still unknown[FDA Label]. However, the 芒聙聹inositol depletion theory芒聙聺 suggests 3 main potential targets[A176642]. These targets are inositol monophosphatase, inositol polyphosphatase, and glycogen synthase kinase 3(GSK-3)[A176642,L5843].; ; The 芒聙聹Inositol depletion theory芒聙聺 suggests lithium behaves as an uncompetitive inhibitor of inositol monophosphatase in a manner inversely proportional to the degree of stimulus[A176642]. This inhibition lowers levels of inositol triphosphate[L5843]. However, stronger inhibitors of inositol monophosphatase are not as clinically effective and low levels of inositol triphosphate are associated with memory impairment[A176642,L5843].; ; Lithium acts on inositol polyphosphatase as an uncompetitive inhibitor[A176642]. This inhibition is thought to have multiple downstream effects that have yet to be clarified[A176642].; ; Lithium regulates phosphorylation of GSK-3 which regulates other enzymes through phosphorylation[A176642]. Lithium can also inhibit GSK-3 through interfering with the magnesium ion in the active site[A176642]. </div> <div class="description"> <span class="name fw-bold">INDICATION</span> Lithium is used as a mood stabilizer, and is indicated for the treatment of manic episodes and maintenance of bipolar disorder[FDA Label]. </div> <div class="description"> <span class="name fw-bold">ROE</span> Lithium is primarily eliminated through the kidneys and elimination in the feces is insignificant[FDA Label]. </div> <div class="description"> <span class="name fw-bold">TOXICITY</span> In rats, the oral LD50 is 525mg/kg and the inhalation LC50 is >2.17mg/L over 4 hours[MSDS].; ; There is insufficient data regarding the carcinogenicity, mutagenicity, or fertility impairment of lithium carbonate[FDA Label]. However, studies in rats and mice have shown repeated daily dosing of lithium carbonate result in adverse effects on male reproductive organs, spermatogenesis, and testosterone levels[FDA Label].; ; There is conflicting evidence regarding the incidence of cardiovascular abnormalities in first trimester administration of lithium[FDA Label]. Animal studies have shown adverse effects on the fetus and fertility overall[FDA Label]. The risk and benefit of lithium use in pregnancy must be weighed and should lithium treatment continue in pregnancy, serum lithium concentrations should be regularly monitored, dosages should be adjusted, and lithium should be decreased or stopped 2 or 3 days before delivery to avoid maternal and/or neonatal toxicity[FDA Label].; ; Breastfeeding is not recommended with maternal lithium use but if it is continued, the infant should be monitored for thyroid function and symptoms of lithium toxicity such as hypertonia, hypothermia, cyanosis, and ECG changes[FDA Label].; ; Safety in effectiveness in patients under 12 years has not been established, however dosing for patients 12 years and older is similar to that of adult patients[FDA Label].; ; Safety in geriatric patients has not been established, however caution is advised when using lithium as this population is more likely to have impaired renal function[FDA Label].; ; Patients with creatinine clearance between 30mL/min and 89mL/min should be started at a lower dose and slowly titrated to the correct dose while monitoring serum lithium levels[FDA Label]. Patients with a creatinine clearance less than 30mL/min should not take lithium, especially in the case of a low sodium diet[FDA Label]. </div> <div class="description"> <span class="name fw-bold">METABOLISM</span> Lithium carbonate is not metabolized before excretion[FDA Label]. </div> <div class="description"> <span class="name fw-bold">ABSORPTION</span> Lithium absorption is rapid and oral bioavailability is close to 100%[A176639]. </div> <div class="description"> <span class="name fw-bold">HALF-LIFE</span> The half life of lithium carbonate is 18 to 36 hours[FDA Label]. Other sources say it may be 7 to 20 hours[L5858]. </div> <div class="description"> <span class="name fw-bold">DESCRIPTION</span> Selective inhibitor of OXE-R Gbetagamma signaling (<a href="https://www.tocris.com/search.php?Value=4740&Type=QuickSearch" class="source">Tocris Bioactive Compound Library<i class="ms-1 fa fa-external-link"></i></a>) </div> </div> </div> <detail-section id="targets-section" :title="'Protein targets'" :icon="'fa far fa-bullseye'" :count="compound.counts.targets"> <template v-slot:values> <template v-for="t in compound.targets.order"> <compound-target class="py-1 compound-target" :target="compound.targets[t]" :compound="compound" @pathways_click="set_selected_target"></compound-target> </template> </template> </detail-section> <div class="d-grid grid-md-col-2 gap-2"> <detail-section id="pathways-section" :title="'Target pathways'" :subset="!selected_target?false:compound.targets[selected_target].gene_name" :icon="'/static/img/pathway_icon_444444.svg'" :count="current_target_pathways.length" @remove_subset="selected_target=false" > <template v-slot:values> <template v-for="p in current_target_pathways"> <div class="pd-row d-block"> <div class="d-flex align-items-center flex-wrap"> <div class="label">[[ p.pathway_name ]]</div> <div class="value"><a :href="p.pathway_url" target="_blank">[[ p.dbid ]] <i class="fa fa-external-link"></i></a></div> </div> <div class="d-flex gap-025 align-items-center flex-wrap px-1"> <div class="pd-badge" v-for="tid in p.targets">[[ compound.targets[tid].gene_name ]]</div> </div> </div> </template> </template> </detail-section> <detail-section id="references-section" :title="'References'" :icon="'fa far fa-file-alt'" :count="compound.references.length"> <template v-slot:values> <template v-for="r in compound.references"> <reference-row class="pd-row" :reference="r" :show_values="false"></reference-row> </template> </template> </detail-section> </div> <div class="sections d-grid grid-md-col-2 gap-2"> <div class="compoundsets section"> <div class="pd-heading"> <div class="left"> <img src="/static/img/compoundset_main_menu_icon.svg" alt=""> <div class="label">Compound Sets</div> </div> <div class="right"> <div class="count">7</div> </div> </div> <div class="values"> <div class="pd-row d-flex"> <div class="label">ChEMBL Approved Drugs</div> <div class="value"> <a href="https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL1200826 "target="_blank"> CHEMBL1200826 <i class="fa fa-external-link"></i> </a> </div> </div> <div class="pd-row d-flex"> <div class="label">ChEMBL Drugs</div> <div class="value"> <a href="https://www.ebi.ac.uk/chembl/compound/inspect/CHEMBL1200826 "target="_blank"> CHEMBL1200826 <i class="fa fa-external-link"></i> </a> </div> </div> <div class="pd-row d-flex"> <div class="label">DrugBank</div> <div class="value"> <a href="http://www.drugbank.ca/drugs/DB14509 "target="_blank"> DB14509 <i class="fa fa-external-link"></i> </a> </div> </div> <div class="pd-row d-flex"> <div class="label">DrugBank Approved Drugs</div> <div class="value"> <a href="http://www.drugbank.ca/drugs/DB14509 "target="_blank"> DB14509 <i class="fa fa-external-link"></i> </a> </div> </div> <div class="pd-row d-flex"> <div class="label">DrugMatrix</div> </div> <div class="pd-row d-flex"> <div class="label">TargetMol Bioactive Compound Library</div> <div class="value"> <a href="https://www.targetmol.com/search2?keyword=T8131 "target="_blank"> T8131 <i class="fa fa-external-link"></i> </a> </div> </div> <div class="pd-row d-flex"> <div class="label">Tocris Bioactive Compound Library</div> <div class="value"> <a href="https://www.tocris.com/search.php?Value=4740&Type=QuickSearch "target="_blank"> 4740 <i class="fa fa-external-link"></i> </a> </div> </div> </div> </div> <detail-section id="availability-section" :title="'Available from'" :icon="'fa far fa-shopping-cart'" :count="availability.length"> <template v-slot:values> <template v-for="a in availability"> <div class="pd-row"> <div class="label">[[ a.name ]] </div> <div class="value"> <template v-for="(url, ligand_id, index) in a.urls"> <a :href="url" target="_blank"> [[ ligand_id ]] <i class="fa fa-external-link"></i> </a> <div v-if="a.free_of_charge" class="ms-2 pd-badge green_bg white"><i class="fa fa-check"></i> free of charge</div> <div v-if="index < Object.keys(a.urls).length - 1" class="circle-spacer fa fa-circle black"></div> </template> </div> </div> </template> </template> </detail-section> </div> <div class="sections d-grid grid-md-col-2 gap-2"> <div id='externalids_tab' class="section "> <div class="pd-heading"> <div class="left"> <div class='fa far fa-external-link'></div> <div class="label">External IDs</div> </div> <div class="right"> <div class="count">31</div> </div> </div> <div class="values"> <links :links="compound.links" class="fs-09"/> </div> </div> <div id='properties' class="section"> <div class="pd-heading"> <div class="left"> <div><img src="/static/img/property_icon_444444.svg"></div> <div class="label">Properties</div> <div class="comment">(calculated by <a href="https://www.rdkit.org/" target="_blank">RDKit <i class="fa fa-external-link"></i></a>)</div> </div> </div> <div class="values"> <div class='pd-row justify-content-between' data-acronym="mw"> <div class='label'>Molecular Weight</div> <div class='value justify-content-center'>74.02</div> </div> <div class='pd-row justify-content-between' data-acronym="hba"> <div class='label'>Hydrogen Bond Acceptors</div> <div class='value justify-content-center'>3</div> </div> <div class='pd-row justify-content-between' data-acronym="hbd"> <div class='label'>Hydrogen Bond Donors</div> <div class='value justify-content-center'>0</div> </div> <div class='pd-row justify-content-between' data-acronym="rb"> <div class='label'>Rotatable Bonds</div> <div class='value justify-content-center'>0</div> </div> <div class='pd-row justify-content-between' data-acronym="rc"> <div class='label'>Ring Count</div> <div class='value justify-content-center'>0</div> </div> <div class='pd-row justify-content-between' data-acronym="arc"> <div class='label'>Aromatic Ring Count</div> <div class='value justify-content-center'>0</div> </div> <div class='pd-row justify-content-between' data-acronym="logp"> <div class='label'>cLogP</div> <div class='value justify-content-center'>-8.44</div> </div> <div class='pd-row justify-content-between' data-acronym="tpsa"> <div class='label'>TPSA</div> <div class='value justify-content-center'>63.19</div> </div> <div class='pd-row justify-content-between' data-acronym="fcsp3"> <div class='label'>Fraction CSP3</div> <div class='value justify-content-center'>0.0</div> </div> <div class='pd-row justify-content-between' data-acronym="ncc"> <div class='label'>Chiral centers</div> <div class='value justify-content-center'>0.0</div> </div> <div class='pd-row justify-content-between' data-acronym="lrs"> <div class='label'>Largest ring</div> <div class='value justify-content-center'>0.0</div> </div> <div class='pd-row justify-content-between' data-acronym="qed"> <div class='label'>QED</div> <div class='value justify-content-center'>0.27</div> </div> </div> </div> </div> <div id='structure_filters_tab' class="section inactive"> <div class="pd-heading"> <div class="left"> <div><img src="/static/img/pains_icon_444444.svg"/></div> <div class="label">Structural alerts</div> <div class="ms-1 fa fa-question-circle" v-tippy content="key2help:structural alert"></div> </div> <div class="right"> <div class="count">0</div> </div> </div> <div class="values d-flex justify-content-center flex-wrap"> <div class="msg black text-center"><div class="fa fa-check-circle green"></div> No structural alerts detected</div> </div> </div> <div v-if="related.length > 0" id="related_tab" class="section inactive"> <div class="pd-heading"> <div class="left"> <div><img src="/static/img/standardized_icon_444444.svg"></div> <div class="label">Related compounds</div> </div> </div> <div id="related" class="compounds-wrapper values p-4 simple"> <compound v-for="cid in related" :compound="compounds[cid]"></compound> </template> </div> </div> <div id='attributes' class="section "> <div class="pd-heading"> <div class="left"> <div class="fa far fa-info-circle"></div> <div class="label">Custom attributes</div> <div class="comment">(extracted from source data)</div> </div> </div> <div class="values"> <div class="pd-row"> <div class="label">Primary Target</div> <div class="value"> Glycogen Synthase Kinase 3 </div> </div> <div class="pd-row"> <div class="label">MOA</div> <div class="value"> Inhibitor </div> </div> </div> </div> <div id="sourcedata_tab" class='section' style="word-break: break-all;"> <div class="pd-heading"> <div class="left"> <div class='fa far fa-file-code'></div> <div class="label">Source data</div> </div> </div> <div id="source_data" class="values"></div> </div> </div> </div> </div> </div> </div> <div id='loading' class='hidden' style="z-index: 10"> <div id='animated_border_div'> </div> <img src="/static/img/pd_logo.svg"> <div id='loading_text'>LOADING...</div> </div> <div id='footer'> <div id='footer_img_logo' class='logo hover'> <a href="http://www.img.cas.cz/en/" target='_blank'><img src="/static/img/img_logo_bw_small.png" alt=""></a> </div> <div id='footer_openscreen_logo' class='logo hover'> <a href="http://www.openscreen.cz/en" target='_blank'><img src="/static/img/footer_openscreen_logo_bw_small.png" alt=""></a> </div> <div id='year'><span class='far fa-copyright me-1'></span>2016 - 2024 P&D portal 02.2024 <i class="fs-07">(released 21-08-2024)</i></div> <div id='license'><a href="https://creativecommons.org/licenses/by-sa/4.0/" target='_blank'>License</a></div> <div id='disclaimer'><a href="/disclaimer">Disclaimer</a></div> <div id='contact'><a href="/contact">Contact</a></div> </div> <script> let tabs = {"similarity_tab": {"filters": [], "init": false, "template": "default", "order": {}}}; tabs["current"] = "similarity_tab"; const vue = new Vue({ el: "#content", components: { VueSlider: window['vue-slider-component'] }, delimiters: ["[[", "]]"], data() { let data = { dialogs: { target_detail: { id: null, object: null }, ontology_tree: { id: null, object: null }, }, similar_compounds: { "similarity": 50, "count": null }, pdpsView: "simple", related: [], target: false, selected_target: false, compound: compound, compounds: {}, compound_template: "default", tabs: tabs, search: { "limit": 30, "term": null, "filters": {} }, }; data.compounds[compound["compound_id"]] = compound; return data; }, mounted(){ if($("#omnisearch").length){ $("#navbarNav").append($("#omnisearch")); } let self = this; ["orthogonal_probes", "similar_probes"].forEach(async function(ps){ if(self.compound[ps].length > 0){ let data = await get_compounds(self.compound[ps], self.compounds, "standardized"); let ops = Object.values(data.compounds).filter(c => self.compound[ps].indexOf(c.compound_id) != -1); ops.sort(function(c1, c2){ return (c2.scores != undefined && c1.scores != undefined)?c2.scores.pdps.percentage - c1.scores.pdps.percentage:null; }); self.compound[ps] = ops.map(c => c.compound_id); } }); if(Object.keys(self.compound.related).length > 0){ let done = [self.compound.compound_id]; ["original", "standardized", "nonisomeric"].forEach(async function(ct, index) { let cids = self.compound.related[ct].filter(function(c){return done.indexOf(c) === -1}); if(cids.length){ done = done.concat(cids); let data = await get_compounds(cids, self.compounds, ct); /*data.compounds.forEach(x => self.compounds[x.compound_id] = x);*/ self.related = self.related.concat(cids); } }); } }, computed: { current_target_pathways: function(){ if(this.selected_target){ return compound.target_pathways.filter(x => x.targets.indexOf(this.selected_target) > -1); } else{ return compound.target_pathways; } }, availability: function(){ let result = []; this.compound.compoundsets.filter(x => x.type == "commercial" || x.free_of_charge) .forEach(x => result.push({ name: x.name, free_of_charge: x.free_of_charge, urls: x.urls }) ); let self = this; Object.keys(this.compound.links).filter(x => ["molport", "mcule"].indexOf(x.toLowerCase()) > -1) .forEach(function(db){ let links = {}; self.compound.links[db].forEach(l => links[l.ligand_id] = l.url); result.push({ name: db, free_of_charge: false, urls: links }) } ); result.sort((a, b) => self.sort(a.name.toUpperCase(), b.name.toUpperCase())); result.sort((a, b) => self.sort(b.free_of_charge, a.free_of_charge)); return result; } }, methods: { sort(a, b){ if (a < b) { return -1; } if (a > b) { return 1; } return 0; }, set_selected_target(target_id){ this.selected_target = target_id; }, get_similar_compounds: async function(){ let options = { filter_id: this.compound.smiles, filter_type: "similarity", min: this.similar_compounds.similarity, max: 100, }; loading($("#similarity_tab")); let data = await get_filter(options); data.order_by = true; vue.tabs["similarity_tab"].filters = [data]; let cids = data.data.filter(c => c !== compound.compound_id); this.similar_compounds.count = cids.length; if(cids.length){ let done = await get_compounds(cids, COMPOUND_TYPE); draw_compounds(cids, $("#similar_compounds"), 220, preprocess_compounds); } loading($("#similarity_tab"), "stop"); } }, }); </script> <div id="top-scroller" class="pd-shadow br-2 position-fixed"> <i class="far fa-chevron-up"></i> </div> <script> document.getElementById("top-scroller").addEventListener("click", function(){ window.scrollTo({"top": 0, "behavior": "smooth"}); }); let topScroller = function(){ let elm = document.getElementById("top-scroller"); let y = window.scrollY; if (y >= 300) { elm.classList.add("show"); } else { elm.classList.remove("show"); } } window.addEventListener("scroll", topScroller); topScroller(); </script> </body> </html>

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