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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;   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 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 4:163,453,435...163,463,718
Ensembl chr 4:163,458,528...163,463,718
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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 1:73,178,917...73,226,504
Ensembl chr 1:73,179,013...73,226,777
JBrowse link

Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19841
    role 19792
      biological role 19792
        xenobiotic 18434
          fluorenes 429
            ledipasvir 2
              Harvoni 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19841
    subatomic particle 19839
      composite particle 19839
        hadron 19839
          baryon 19839
            nucleon 19839
              atomic nucleus 19839
                atom 19839
                  main group element atom 19732
                    p-block element atom 19732
                      carbon group element atom 19636
                        carbon atom 19625
                          organic molecular entity 19625
                            organic group 18537
                              organic divalent group 18528
                                organodiyl group 18528
                                  carbonyl group 18436
                                    carbonyl compound 18436
                                      carboxylic acid 18113
                                        amino acid 14108
                                          alpha-amino acid 11593
                                            L-alpha-amino acid 11430
                                              pyruvate family amino acid 251
                                                L-valine 112
                                                  L-valine derivative 112
                                                    ledipasvir 2
                                                      Harvoni 0
paths to the root