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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:ledipasvir
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Accession:CHEBI:85089 term browser browse the term
Definition:A benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection.
Synonyms:exact_synonym: methyl [(2S)-1-{(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl}-3-methyl-1-oxobutan-2-yl]carbamate
 related_synonym: Formula=C49H54F2N8O6;   GS-5885;   GS5885;   InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1;   InChIKey=VRTWBAAJJOHBQU-KMWAZVGDSA-N;   SMILES=COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c1nc(c[nH]1)-c1ccc2-c3ccc(cc3C(F)(F)c2c1)-c1ccc2[nH]c(nc2c1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C;   WHO 9796
 xref: CAS:1256388-51-8;   Drug_Central:4899;   KEGG:D10442
 xref_mesh: MESH:C586541
 xref: PMID:25553890;   PMID:25591505;   PMID:25619871;   PMID:25627448;   PMID:25674516;   PMID:25674658;   PMID:25676581;   PMID:25706232;   PMID:25706754;   Reaxys:23926149;   Wikipedia:Ledipasvir



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ledipasvir term browser
Symbol Object Name Qualifiers Evidence Notes Source PubMed Reference(s) RGD Reference(s) Position
G Abcg2 ATP binding cassette subfamily G member 2 affects binding ISO ledipasvir binds to ABCG2 protein CTD PMID:33954893 NCBI chr 4:87,676,241...87,802,757
Ensembl chr 4:87,745,319...87,802,409
JBrowse link
G Klrc1 killer cell lectin like receptor C1 decreases expression ISO ledipasvir co-treated with sofosbuvir decreases expression of NCR1 protein in natural killer cells RGD PMID:31218578 RGD:40400920 NCBI chr 4:163,142,142...163,152,425
Ensembl chr 4:163,147,189...163,152,425
JBrowse link
G Ncr1 natural cytotoxicity triggering receptor 1 affects expression ISO ledipasvir co-treated sofosbuvir with affects expression of NCR1 protein in natural killer cells RGD PMID:31218578 RGD:40400920 NCBI chr 1:69,614,744...69,622,594
Ensembl chr 1:69,616,601...69,660,558
JBrowse link

Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19831
    role 19807
      biological role 19805
        xenobiotic 18720
          fluorenes 431
            ledipasvir 3
              Harvoni 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19831
    subatomic particle 19829
      composite particle 19829
        hadron 19829
          baryon 19829
            nucleon 19829
              atomic nucleus 19829
                atom 19829
                  main group element atom 19779
                    main group molecular entity 19779
                      s-block molecular entity 19617
                        hydrogen molecular entity 19604
                          hydrides 19102
                            inorganic hydride 18114
                              pnictogen hydride 18103
                                nitrogen hydride 18010
                                  azane 17819
                                    ammonia 17818
                                      organic amino compound 17818
                                        amino acid 15944
                                          alpha-amino acid 13859
                                            L-alpha-amino acid 12849
                                              pyruvate family amino acid 324
                                                L-valine 116
                                                  L-valine derivative 116
                                                    ledipasvir 3
                                                      Harvoni 0
paths to the root