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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:DDR1-IN-2
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Accession:CHEBI:191410 term browser browse the term
Definition:A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid with the primary amino group of N(3)-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-4-methylbenzene-1,3-diamine. It is a potent inhibitor of discoidin domain receptor tyrosine kinase 1 and 2 (DDR1/2) with IC50 = 47 nM and 145 nM, respectively.
Synonyms:exact_synonym: 4-[(4-ethylpiperazin-1-yl)methyl]-N-(3-{[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]amino}-4-methylphenyl)-3-(trifluoromethyl)benzamide
 related_synonym: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;   Formula=C31H35F3N6O2;   InChI=1S/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41);   InChIKey=PBHDCPWPSOSGGD-UHFFFAOYSA-N;   SMILES=CCN1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(NCC3=C(OC)C4=C(NC=C4)N=C3)=C2)C(F)(F)F)CC1
 xref: CAS:1315329-35-1;   Chemspider:34955219;   PMID:23899692;   PMID:25569119



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DDR1-IN-2 term browser
Symbol Object Name Qualifiers Evidence Notes Source PubMed Reference(s) RGD Reference(s) Position
G Ddr1 discoidin domain receptor tyrosine kinase 1 multiple interactions ISO DDR1-IN-2 inhibits the reaction [collagen increases DDR1 autophosphorylation in human cell lines] RGD PMID:23899692 RGD:152995467 NCBI chr20:3,042,494...3,064,442
Ensembl chr20:3,044,320...3,064,468
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Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 20060
    role 20014
      application 19761
        refrigerant 18102
          tetrafluoromethane 6701
            trifluoromethyl group 6701
              (trifluoromethyl)benzenes 6701
                DDR1-IN-2 1
Path 2
Term Annotations click to browse term
  CHEBI ontology 20060
    subatomic particle 20059
      composite particle 20059
        hadron 20059
          baryon 20059
            nucleon 20059
              atomic nucleus 20059
                atom 20059
                  main group element atom 19962
                    p-block element atom 19962
                      carbon group element atom 19892
                        carbon atom 19885
                          organic molecular entity 19885
                            organic group 18985
                              organic divalent group 18971
                                organodiyl group 18971
                                  carbonyl group 18926
                                    carbonyl compound 18926
                                      carboxylic acid 18623
                                        carboacyl group 17751
                                          univalent carboacyl group 17751
                                            carbamoyl group 17591
                                              carboxamide 17591
                                                monocarboxylic acid amide 15580
                                                  arenecarboxamide 7315
                                                    benzamides 7315
                                                      DDR1-IN-2 1
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