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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 19874
    role 19844
      biological role 19842
        xenobiotic 18722
          fluorenes 428
            ledipasvir 3
              Harvoni 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19874
    subatomic particle 19872
      composite particle 19872
        hadron 19872
          baryon 19872
            nucleon 19872
              atomic nucleus 19872
                atom 19872
                  main group element atom 19811
                    main group molecular entity 19811
                      s-block molecular entity 19647
                        hydrogen molecular entity 19628
                          hydrides 19139
                            inorganic hydride 18156
                              pnictogen hydride 18146
                                nitrogen hydride 18059
                                  azane 17866
                                    ammonia 17865
                                      organic amino compound 17865
                                        amino acid 16057
                                          alpha-amino acid 13932
                                            L-alpha-amino acid 12141
                                              pyruvate family amino acid 332
                                                L-valine 117
                                                  L-valine derivative 117
                                                    ledipasvir 3
                                                      Harvoni 0
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