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PREFIX id: <http://identifiers.org/> PREFIX pmid: <http://identifiers.org/pubmed/> PREFIX taxonomy: <http://identifiers.org/taxonomy/> PREFIX bibo: <http://purl.org/ontology/bibo/> PREFIX uniprot: <http://purl.uniprot.org/uniprot/> PREFIX qudt: <http://qudt.org/vocab/unit#> PREFIX chembl_activity: <http://rdf.ebi.ac.uk/resource/chembl/activity/> PREFIX chembl_binding_site: <http://rdf.ebi.ac.uk/resource/chembl/binding_site/> PREFIX chembl_assay: <http://rdf.ebi.ac.uk/resource/chembl/assay/> PREFIX chembl_document: <http://rdf.ebi.ac.uk/resource/chembl/document/> PREFIX chembl_journal: <http://rdf.ebi.ac.uk/resource/chembl/journal/> PREFIX chembl_molecule: <http://rdf.ebi.ac.uk/resource/chembl/molecule/> PREFIX chembl_protclass: <http://rdf.ebi.ac.uk/resource/chembl/protclass/> PREFIX chembl_source: <http://rdf.ebi.ac.uk/resource/chembl/source/> PREFIX chembl_target: <http://rdf.ebi.ac.uk/resource/chembl/target/> PREFIX chembl_target_cmpt: <http://rdf.ebi.ac.uk/resource/chembl/targetcomponent/> PREFIX chembl_drug_mechanism: <http://rdf.ebi.ac.uk/resource/chembl/drug_mechanism/> PREFIX chembl_drug_indication: <http://rdf.ebi.ac.uk/resource/chembl/drug_indication/> PREFIX chembl_cell_line: <http://rdf.ebi.ac.uk/resource/chembl/cell_line/> PREFIX chembl_biocomponent: <http://rdf.ebi.ac.uk/resource/chembl/biocomponent/> PREFIX cco: <http://rdf.ebi.ac.uk/terms/chembl#> PREFIX schema: <http://schema.org/> PREFIX bao: <http://www.bioassayontology.org/bao#> PREFIX oboinowl: <http://www.geneontology.org/formats/oboInOwl#> PREFIX ops: <http://www.openphacts.org/units/> PREFIX uo: <http://purl.obolibrary.org/obo/> PREFIX dc: <http://purl.org/dc/elements/1.1/> PREFIX dcterms: <http://purl.org/dc/terms/> PREFIX cheminf: <http://semanticscience.org/resource/> PREFIX rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#> PREFIX rdfs: <http://www.w3.org/2000/01/rdf-schema#> PREFIX owl: <http://www.w3.org/2002/07/owl#> PREFIX skos: <http://www.w3.org/2004/02/skos/core#> PREFIX foaf: <http://xmlns.com/foaf/0.1/> PREFIX sio: <http://semanticscience.org/resource/> PREFIX xsd: <http://www.w3.org/2001/XMLSchema#> <MoleculeShape> { a [ cco:SmallMolecule cco:ProteinMolecule cco:UnknownSubstance cco:Oligosaccharide cco:UnclassifiedSubstance cco:CellTherapy cco:Enzyme cco:Antibody cco:Oligonucleotide cco:UnclassifiedMolecule ] ; rdfs:label xsd:string ; skos:altLabel xsd:string * ; skos:prefLabel xsd:string ; dcterms:description xsd:string * ; cco:atcClassification xsd:string * ; cco:fracClassification xsd:string * ; cco:chemblId xsd:string ; cco:hasActivity @<ChemblActivityShape> * ; cco:hasParentMolecule @<MoleculeShape> ? ; cco:hasChildMolecule @<MoleculeShape> * ; cco:hasDocument @<ChemblDocumentShape> * ; cco:hasDrugIndication @<ChemblDrugIndicationShape> * ; cco:hasMechanism @<DrugMechanismShape> * ; cco:hasBioComponent @<BioComponentShape> * ; cco:helmNotation xsd:string * ; cco:highestDevelopmentPhase xsd:integer ; cco:isBiotherapeutic xsd:trueclass * ; cco:hracClassification xsd:string * ; cco:iracClassification xsd:string * ; cco:moleculeXref IRI * ; cco:substanceType xsd:string ; skos:exactMatch xsd:string * ; sio:SIO_000008 IRI * ; foaf:depiction @<ImageShape> } <ImageShape> { a [ foaf:Image ] ; rdfs:label xsd:string } <StandardInchiShape> { a [ cheminf:CHEMINF_000113 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <StandardInchiKeyShape> { a [ cheminf:CHEMINF_000059 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <CanonicalSmilesShape> { a [ cheminf:CHEMINF_000018 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <ALogPShape> { a [ cheminf:CHEMINF_000251 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <MolecularWeightOfTheCorrespondingFreeBaseShape> { a [ cheminf:CHEMINF_000350 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <HydrogenBondAcceptorsShape> { a [ cheminf:CHEMINF_000245 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <HydrogenBondDonorsShape> { a [ cheminf:CHEMINF_000244 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <PolarSurfaceAreaShape> { a [ cheminf:CHEMINF_000307 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <RotatableBondsShape> { a [ cheminf:CHEMINF_000254 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <RuleOfThreePassesDescriptorShape> { a [ cheminf:CHEMINF_000315 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <RuleOfFiveViolationsShape> { a [ cheminf:CHEMINF_000312 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <ChemAxonMostBasicPkaShape> { a [ cheminf:CHEMINF_000195 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <ChemAxonLogPShape> { a [ cheminf:CHEMINF_000251 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <ChemAxonLogDShape> { a [ cheminf:CHEMINF_000322 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <MolecularSpeciesShape> { a [ cheminf:CHEMINF_000326 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <FullMolecularWeightShape> { a [ cheminf:CHEMINF_000216 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <AromaticRingsCountShape> { a [ cheminf:CHEMINF_000381 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <HeavyAtomsShape> { a [ cheminf:CHEMINF_000300 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <QEDWeightedScoreShape> { a [ cheminf:CHEMINF_000431 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <FullMolFormulaShape> { a [ cheminf:CHEMINF_000042 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <MonoisotopicMassShape> { a [ cheminf:CHEMINF_000218 ] ; cheminf:SIO_000300 xsd:string ; rdfs:label xsd:string + } <ChemAxonMostAcidicPkaShape> { a [ sio:CHEMINF_000195 ] ; rdfs:label xsd:string ; sio:SIO_000300 xsd:string } <BioComponentShape> { a [ cco:BioComponent ] ; rdfs:label xsd:string ; dcterms:description xsd:string ; cco:chemblId xsd:string ; cco:componentType xsd:string ; cco:hasMolecule @<MoleculeShape> * ; cco:proteinSequence xsd:string ; cco:organismName xsd:string * ; cco:taxonomy IRI * } <TargetShape> { a [ cco:ADMET cco:ProteinComplexGroup cco:ProteinComplex cco:ProteinSelectivityGroup cco:Phenotype cco:SingleProtein cco:NucleicAcid cco:Organism cco:Metal cco:Macromolecule cco:SmallMoleculeTarget cco:SubCellular cco:OligosaccharideTarget cco:UnknownTarget cco:UnclassifiedTarget cco:CellLineTarget cco:Tissue cco:NonMolecular cco:ChimericProtein cco:ProteinNucleicAcidComplex cco:ProteinFamily cco:ProteinProteinInteraction ] ; rdfs:label xsd:string ; dcterms:title xsd:string * ; cco:chemblId xsd:string ; cco:hasAssay @<ChemblAssayShape> * ; cco:hasProteinClassification @<ChemblProteinclassificationShape> * ; cco:hasTargetComponent @<ChemblTargetcomponentShape> * ; cco:hasBindingSite @<ChemblBindingSiteShape> * ; cco:isTargetForMechanism @<DrugMechanismShape> * ; cco:isTargetForCellLine @<CellLineShape> * ; cco:isSpeciesGroup xsd:trueclass ? ; cco:organismName xsd:string * ; cco:relHasSubset @<TargetShape> * ; cco:relSubsetOf @<TargetShape> * ; cco:relOverlapsWith @<TargetShape> * ; cco:relEquivalentTo @<TargetShape> * ; cco:targetType xsd:string ; cco:taxonomy IRI * ; skos:relatedMatch @<ChemblTargetcomponentShape> * ; skos:exactMatch @<ChemblTargetcomponentShape> * } <ChemblTargetcomponentShape> { a [ cco:TargetComponent ] ; rdfs:label xsd:string ; skos:altLabel xsd:string * ; cco:chemblId xsd:string ; cco:componentType xsd:string ; cco:hasProteinClassification @<ChemblProteinclassificationShape> * ; cco:hasTarget @<TargetShape> * ; cco:organismName xsd:string ; cco:proteinSequence xsd:string ? ; cco:targetCmptXref IRI * ; cco:taxonomy IRI + ; dcterms:description xsd:string ; skos:exactMatch @<UniprotCrossReferenceShape> * } <ChemblProteinclassificationShape> { a [ cco:ProteinClassification ] ; rdfs:subClassOf @<ChemblProteinclassificationShape> * ; rdfs:label xsd:string + ; skos:prefLabel xsd:string ; cco:chemblId xsd:string ; cco:classLevel xsd:string ; cco:classPath xsd:string ; cco:hasTargetComponentDescendant @<ChemblTargetcomponentShape> + ; cco:hasTargetDescendant @<TargetShape> * ; skos:broader @<ChemblProteinclassificationShape> ? ; skos:narrower @<ChemblProteinclassificationShape> * } <ChemblBindingSiteShape> { a [ cco:BindingSite ] ; cco:bindingSiteName xsd:string ; cco:chemblId xsd:string ; rdfs:label xsd:string ; cco:hasTarget @<TargetShape> + ; cco:isBindingSiteForMechanism @<DrugMechanismShape> * } <ChemblActivityShape> { a [ cco:Activity ] ; cco:chemblId xsd:string ; cco:activityComment xsd:string ? ; cco:hasMolecule @<MoleculeShape> ; cco:hasAssay @<ChemblAssayShape> ; cco:hasQUDT IRI ? ; cco:hasUnitOnto IRI ? ; cco:pChembl xsd:string ? ; cco:relation xsd:string ? ; cco:standardRelation xsd:string ? ; cco:standardType xsd:string ; cco:standardUnits xsd:string ? ; cco:standardValue xsd:string ? ; cco:type xsd:string ; cco:units xsd:string ? ; cco:value xsd:string ? ; bao:BAO_0000208 IRI ; rdfs:label xsd:string ; cco:dataValidityComment xsd:string ? ; cco:dataValidityIssue xsd:integer ? ; cco:hasDocument @<ChemblDocumentShape> ; cco:potentialDuplicate xsd:integer ? } <ChemblAssayShape> { a [ cco:Assay ] ; rdfs:label xsd:string ; cco:assayType xsd:string ; cco:assayTestType xsd:string ? ; cco:chemblId xsd:string ; cco:assayCategory xsd:string ? ; cco:organismName xsd:string * ; cco:taxonomy IRI * ; cco:assayCellType xsd:string ? ; cco:assayStrain xsd:string ? ; cco:assaySubCellFrac xsd:string ? ; cco:assayTissue xsd:string ? ; cco:hasActivity @<ChemblActivityShape> * ; cco:hasDocument @<ChemblDocumentShape> ; cco:hasSource @<ChemblSourceShape> ; cco:hasTarget @<TargetShape> ; cco:hasCellLine @<CellLineShape> ? ; cco:targetConfDesc xsd:string ; cco:targetConfScore xsd:string ? ; cco:targetRelDesc xsd:string ; cco:targetRelType xsd:string ; dcterms:description xsd:string ? ; bao:BAO_0000205 IRI ; cco:assayXref @<AssayXrefShape> * } <ChemblSourceShape> { a [ cco:Source ] ; rdfs:label xsd:string ; cco:chemblId xsd:string ; dcterms:description xsd:string ; cco:hasAssay @<ChemblAssayShape> * } <CellLineShape> { a [ cco:CellLine ] ; rdfs:label xsd:string ; dcterms:description xsd:string ; cco:cellosaurusId xsd:string ? ; cco:chemblId xsd:string ; cco:hasCLO xsd:string ? ; cco:hasEFO IRI ? ; cco:isCellLineForAssay @<ChemblAssayShape> * ; cco:isCellLineForTarget @<TargetShape> ? ; cco:organismName xsd:string * ; cco:taxonomy IRI * ; cco:cellXref @<CellXrefShape> * } <DrugMechanismShape> { a [ cco:Mechanism ] ; rdfs:label xsd:string ; cco:chemblId xsd:string ; cco:hasMolecule @<MoleculeShape> ; cco:hasTarget @<TargetShape> ? ; cco:hasBindingSite @<ChemblBindingSiteShape> ? ; cco:mechanismActionType xsd:string ? ; cco:mechanismDescription xsd:string ? } <ChemblDrugIndicationShape> { a [ cco:DrugIndication ] ; rdfs:label xsd:string ; cco:chemblId xsd:string ; cco:hasEFO IRI ? ; cco:hasEFOName xsd:string ? ; cco:hasMesh IRI ; cco:hasMeshHeading xsd:string ; cco:hasMolecule @<MoleculeShape> ; cco:highestDevelopmentPhase xsd:integer } <ChemblDocumentShape> { a [ cco:Document ] ; dcterms:date xsd:string ? ; dcterms:title xsd:string ; bibo:doi xsd:string ? ; bibo:issue xsd:string ? ; bibo:pageEnd xsd:string ? ; bibo:pageStart xsd:string ? ; bibo:pmid IRI ? ; bibo:volume xsd:string ? ; cco:chemblId xsd:string ; cco:documentType xsd:string ; cco:hasActivity @<ChemblActivityShape> * ; cco:hasAssay @<ChemblAssayShape> * ; cco:hasJournal @<ChemblJournalShape> ; cco:hasMolecule @<MoleculeShape> * ; rdfs:label xsd:string } <ChemblJournalShape> { a [ cco:Journal ] ; rdfs:label xsd:string ; cco:chemblId xsd:string ; cco:hasDocument @<ChemblDocumentShape> + ; dcterms:title xsd:string ; bibo:eissn xsd:string ? ; bibo:issn xsd:string ? ; bibo:shortTitle xsd:string } <SurechemblCrossReferenceShape> { a [ cco:SureChemblRef ] ; rdfs:label xsd:string + } <ActorCrossReferenceShape> { a [ cco:ActorRef ] ; rdfs:label xsd:string + } <PubchemCrossReferenceShape> { a [ cco:PubchemRef ] ; rdfs:label xsd:string + } <NikkajiCrossReferenceShape> { a [ cco:NikkajiRef ] ; rdfs:label xsd:string + } <IbmPatentStructuresCrossReferenceShape> { a [ cco:IbmPatentStructureRef ] ; rdfs:label xsd:string + } <ReactomeCrossReferenceShape> { a [ cco:ReactomeRef ] ; rdfs:label xsd:string + } <GoProcessCrossReferenceShape> { a [ cco:GoProcessRef ] ; rdfs:label xsd:string + } <GoFunctionCrossReferenceShape> { a [ cco:GoFunctionRef ] ; rdfs:label xsd:string + } <GoComponentCrossReferenceShape> { a [ cco:GoComponentRef ] ; rdfs:label xsd:string + } <PfamCrossReferenceShape> { a [ cco:PfamRef ] ; rdfs:label xsd:string + } <UniprotCrossReferenceShape> { a [ cco:UniprotRef <http://rdf.ebi.ac.uk/terms/ensembl/EnsemblDBEntry> ] ; rdfs:label xsd:string + ; dc:identifier xsd:string ; dc:description xsd:string ; owl:sameAs IRI } <InterproCrossReferenceShape> { a [ cco:InterproRef ] ; rdfs:label xsd:string + } <IntactCrossReferenceShape> { a [ cco:IntactRef ] ; rdfs:label xsd:string + } <WikipediaCrossReferenceShape> { a [ cco:WikipediaMolRef ] ; rdfs:label xsd:string } <DrugBankCrossReferenceShape> { a [ cco:DrugbankRef ] ; rdfs:label xsd:string } <ZinkCrossReferenceShape> { a [ cco:ZincRef ] ; rdfs:label xsd:string } <EmoleculesCrossReferenceShape> { a [ cco:EmoleculesRef ] ; rdfs:label xsd:string } <PDBCrossReferenceShape> { a [ <http://identifiers.org/pdb> <http://rdf.ebi.ac.uk/terms/ensembl/EnsemblDBEntry> cco:ProteinDataBankRef ] ; rdfs:label xsd:string } <PDBeCrossReferenceShape> { a [ cco:PdbeRef ] ; rdfs:label xsd:string } <MculeCrossReferenceShape> { a [ cco:MculeRef ] ; rdfs:label xsd:string } <MolPortCrossReferenceShape> { a [ cco:MolportRef ] ; rdfs:label xsd:string } <EnsemblCrossReferenceShape> { a [ <http://identifiers.org/ensembl> cco:EnsemblGeneRef <http://rdf.ebi.ac.uk/terms/expressionatlas/EnsemblDatabaseReference> ] ; rdfs:label xsd:string ; dcterms:identifier xsd:string } <FdaSrsRefShape> { a [ cco:FdaSrsRef ] ; rdfs:label xsd:string } <NmrShiftDb2RefShape> { a [ cco:NmrShiftDb2Ref ] ; rdfs:label xsd:string } <PubchemThomPharmRefShape> { a [ cco:PubchemThomPharmRef ] ; rdfs:label xsd:string } <ChebiRefShape> { a [ cco:ChebiRef ] ; rdfs:label xsd:string } <AtlasRefShape> { a [ cco:AtlasRef ] ; rdfs:label xsd:string } <KeggLigandRefShape> { a [ cco:KeggLigandRef ] ; rdfs:label xsd:string } <IupharRefShape> { a [ cco:IupharRef ] ; rdfs:label xsd:string } <HmdbRefShape> { a [ cco:HmdbRef ] ; rdfs:label xsd:string } <SelleckRefShape> { a [ cco:SelleckRef ] ; rdfs:label xsd:string } <ReconRefShape> { a [ cco:ReconRef ] ; rdfs:label xsd:string } <PharmGkbRefShape> { a [ cco:PharmGkbRef ] ; rdfs:label xsd:string } <PubchemDotfRefShape> { a [ cco:PubchemDotfRef ] ; rdfs:label xsd:string } <LincsRefShape> { a [ cco:LincsRef ] ; rdfs:label xsd:string } <TimbalRefShape> { a [ cco:TimbalRef ] ; rdfs:label xsd:string } <CGDRefShape> { a [ cco:CGDRef ] ; rdfs:label xsd:string } <PharmgkbRefShape> { a [ cco:PharmgkbRef ] ; rdfs:label xsd:string } <EnzymeClassRefShape> { a [ cco:EnzymeClassRef ] ; rdfs:label xsd:string } <CellXrefShape> { a [ cco:LincsCellRef ] ; rdfs:label xsd:string } <AssayXrefShape> { a [ cco:PubchemBioassayRef ] ; rdfs:label xsd:string }

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