oxidoreductase_inhibitors.rq

#+ summary: Compare MW, logP and PSA for known oxidoreductase inhibitors
#+ endpoint: https://query.wikidata.org/bigdata/namespace/wdq/sparql
#+ tags:
#+   - wikidata
#+ method: GET
#+ pagination: 50

PREFIX rdfs: <http://www.w3.org/2000/01/rdf-schema#>
PREFIX hasValue: <http://semanticscience.org/resource/SIO_000300>
PREFIX hasAttribute: <http://semanticscience.org/resource/SIO_000008>
PREFIX psa: <http://semanticscience.org/resource/CHEMINF_000307>
PREFIX logP: <http://semanticscience.org/resource/CHEMINF_000295>
PREFIX mw: <http://semanticscience.org/resource/CHEMINF_000216>

  SELECT DISTINCT ?mol ?molLabel ?InChIKey ?mass ?ChEMBL ?ChEMBLUrl ?mw ?PSA ?logP WITH {
    SELECT DISTINCT ?mol WHERE {
      ?mol wdt:P31/wdt:P279* wd:Q66587127 .
    } LIMIT 500
  } AS %result
  WITH {
    SELECT ?mol ?InChIKey ?mass ?ChEMBL ?ChEMBLUrl WHERE {
      INCLUDE %result
      OPTIONAL { ?mol wdt:P235 ?InChIKey }
      OPTIONAL { ?mol wdt:P2067 ?mass }
      VALUES ?ChEMBLIDdir { wdt:P592 }
      ?mol ?ChEMBLIDdir ?ChEMBL .
      OPTIONAL {
        ?ChEMBLIDpred wikibase:directClaim ?ChEMBLIDdir .
        ?ChEMBLIDpred wdt:P1921 ?ChEMBLformatterurl .
      }
      BIND(IRI(REPLACE(?ChEMBLformatterurl, '\\$1', str(?ChEMBL))) AS ?ChEMBLUrl).
    }
  } AS %nextresult
  WITH {
    SELECT ?mol ?InChIKey ?mass ?ChEMBL ?ChEMBLUrl ?mw ?PSA ?logP WHERE {
      INCLUDE %nextresult
      SERVICE <https://www.ebi.ac.uk/rdf/services/sparql> {
        ?ChEMBLUrl hasAttribute: ?prop1 .
        ?prop1 a ?prop1Type ; hasValue: ?mw .
        ?prop1Type rdfs:subClassOf mw: .
        ?ChEMBLUrl hasAttribute: ?prop2 .
        ?prop2 a ?prop2Type ; hasValue: ?PSA .
        ?prop2Type rdfs:subClassOf psa: .
        ?ChEMBLUrl hasAttribute: ?prop3 .
        ?prop3 a ?prop3Type ; hasValue: ?logP .
        ?prop3Type rdfs:subClassOf logP: .
      }
    }
  } AS %finalresult
  WHERE {
    INCLUDE %finalresult
    SERVICE wikibase:label { bd:serviceParam wikibase:language "en". }
  }