Detailed information for compound 946864

Basic information

Technical information
  • TDR Targets ID: 946864
  • Name: (2R)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-( 6-fluoro-1H-indol-2-yl)propanoic acid
  • MW: 428.455 | Formula: C26H21FN2O3
  • H donors: 3 H acceptors: 3 LogP: 4.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC1c2ccccc2c2c1cccc2)N[C@@H](C(=O)O)Cc1[nH]c2c(c1)ccc(c2)F
  • InChi: 1S/C26H21FN2O3/c27-16-10-9-15-11-17(28-23(15)12-16)13-24(26(31)32)29-25(30)14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22,24,28H,13-14H2,(H,29,30)(H,31,32)/t24-/m1/s1
  • InChiKey: ZWSNYKPAUKAJCT-XMMPIXPASA-N  

Network

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Synonyms

  • (2R)-2-[[2-(9H-fluoren-9-yl)-1-oxoethyl]amino]-3-(6-fluoro-1H-indol-2-yl)propanoic acid
  • (2R)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-(6-fluoro-1H-indol-2-yl)propionic acid
  • (2R)-2-[2-(9H-fluoren-9-yl)ethanoylamino]-3-(6-fluoro-1H-indol-2-yl)propanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peptidylprolyl cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3069 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.005 0.0031 0.675
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0046 0.0046
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.0046 1
Echinococcus multilocularis mitogen activated protein kinase 0.0054 0.0046 0.0046
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3069 1 1
Echinococcus granulosus mitogen activated protein kinase 0.0054 0.0046 0.0046
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3069 1 1
Schistosoma mansoni hypothetical protein 0.3069 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3069 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0046 0.0046
Brugia malayi Cytochrome P450 family protein 0.005 0.0031 0.675
Entamoeba histolytica DNA repair and recombination protein, putative 0.3069 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3069 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0054 0.0046 0.0046
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3069 1 1
Entamoeba histolytica hypothetical protein, conserved 0.3069 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0054 0.0046 0.5
Brugia malayi MAP kinase sur-1 0.0054 0.0046 1
Trichomonas vaginalis conserved hypothetical protein 0.3069 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0046 0.0046
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3069 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0046 0.0046
Giardia lamblia Rrm3p helicase 0.3069 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054 0.0046 0.0046
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3069 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0046 0.0046

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.012 uM Inhibition of Pin1 (unknown origin) ChEMBL. 25091930

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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