Detailed information for compound 506858

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.608 | Formula: C26H36FN7O2
  • H donors: 3 H acceptors: 5 LogP: 3.66 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C[C@@H]([C@H](NC(=O)Nc1cc(CC)cc(c1)c1nnnn1C)C)O)CCCc1ccc(cc1)F
  • InChi: 1S/C26H36FN7O2/c1-5-19-14-21(25-30-31-32-33(25)4)16-23(15-19)29-26(36)28-18(3)24(35)17-34(6-2)13-7-8-20-9-11-22(27)12-10-20/h9-12,14-16,18,24,35H,5-8,13,17H2,1-4H3,(H2,28,29,36)/t18-,24+/m1/s1
  • InChiKey: ZKBWRGSSTRYGHO-KOSHJBKYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni alpha tubulin 0.0021 0.0605 0.1335
Echinococcus granulosus tubulin subunit beta 0.0053 0.2793 0.2709
Echinococcus multilocularis Tubulin alpha 1 chain 0.0021 0.0605 0.0496
Brugia malayi tubulin alpha-2 chain 0.0021 0.0605 0.0605
Echinococcus multilocularis Tubulin beta 2C chain 0.0053 0.2793 0.2709
Brugia malayi Tubulin gamma chain 0.0021 0.0605 0.0605
Leishmania major beta tubulin 0.0053 0.2793 1
Leishmania major beta tubulin 0.0053 0.2793 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.2161 0.7114
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0794 0.305
Schistosoma mansoni inositol monophosphatase 0.0044 0.2161 0.5574
Schistosoma mansoni tubulin subunit gamma 0.0021 0.0605 0.1335
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.2161 0.7739
Echinococcus granulosus beta tubulin 0.0053 0.2793 0.2709
Echinococcus granulosus Tubulin beta 2C chain 0.0053 0.2793 0.2709
Loa Loa (eye worm) hypothetical protein 0.0017 0.0394 0.0394
Loa Loa (eye worm) hypothetical protein 0.0017 0.0394 0.0394
Onchocerca volvulus 0.0023 0.0794 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.2161 0.7114
Echinococcus multilocularis tubulin alpha chain 0.0021 0.0605 0.0496
Schistosoma mansoni tubulin subunit beta 0.0053 0.2793 0.7293
Loa Loa (eye worm) hypothetical protein 0.0159 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0021 0.0605 0.2166
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0794 0.0794
Echinococcus multilocularis tubulin subunit beta 0.0053 0.2793 0.2709
Leishmania major beta tubulin 0.0053 0.2793 1
Brugia malayi Tubulin alpha-2 chain 0.0021 0.0605 0.0605
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0394 0.0424
Toxoplasma gondii beta tubulin 0.0053 0.2793 1
Brugia malayi beta-tubulin, identical 0.0053 0.2793 0.2793
Echinococcus granulosus tubulin alpha chain 0.0021 0.0605 0.0496
Schistosoma mansoni alpha tubulin 0.0021 0.0605 0.1335
Echinococcus granulosus Tubulin beta 2C chain 0.0053 0.2793 0.2709
Echinococcus multilocularis tubulin epsilon chain 0.0021 0.0605 0.0496
Schistosoma mansoni tubulin subunit alpha 0.0021 0.0605 0.1335
Loa Loa (eye worm) hypothetical protein 0.0023 0.0794 0.0794
Echinococcus multilocularis peroxisome assembly protein 26 0.0021 0.0605 0.0496
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.2161 0.7114
Echinococcus multilocularis tubulin gamma 1 chain 0.0021 0.0605 0.0496
Brugia malayi RNA binding protein 0.0067 0.3787 0.3787
Trypanosoma brucei alpha tubulin 0.0021 0.0605 0.2166
Echinococcus multilocularis beta tubulin 0.0053 0.2793 0.2709
Brugia malayi Tubulin alpha-2 chain 0.0021 0.0605 0.0605
Echinococcus granulosus tubulin subunit TubB 0.0021 0.0605 0.0496
Echinococcus granulosus Tubulin alpha 1 chain 0.0021 0.0605 0.0496
Trichomonas vaginalis tubulin gamma chain, putative 0.0053 0.2793 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0794 0.0864
Echinococcus granulosus Tubulin alpha 1 chain 0.0021 0.0605 0.0496
Loa Loa (eye worm) BEN-1 protein 0.0053 0.2793 0.2793
Leishmania major beta tubulin 0.0053 0.2793 1
Loa Loa (eye worm) alpha-tubulin 0.0021 0.0605 0.0605
Toxoplasma gondii beta-1 tubulin, putative 0.0053 0.2793 1
Brugia malayi Tubulin beta-1 chain 0.0053 0.2793 0.2793
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0044 0.2161 0.7114
Giardia lamblia Beta tubulin 0.0053 0.2793 1
Plasmodium vivax tubulin alpha chain, putative 0.0021 0.0605 0.0879
Schistosoma mansoni tubulin subunit beta 0.0053 0.2793 0.7293
Trypanosoma brucei beta tubulin 0.0053 0.2793 1
Schistosoma mansoni tubulin subunit beta 0.0053 0.2793 0.7293
Echinococcus multilocularis Tubulin alpha 1 chain 0.0021 0.0605 0.0496
Trypanosoma brucei epsilon tubulin 0.0021 0.0605 0.2166
Echinococcus granulosus tubulin beta 4A class IVa 0.0053 0.2793 0.2709
Leishmania major beta tubulin 0.0053 0.2793 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1225 0.3463
Giardia lamblia Beta tubulin 0.0053 0.2793 1
Brugia malayi hypothetical protein 0.0019 0.0511 0.0511
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0794 0.0864
Echinococcus multilocularis tubulin alpha chain 0.0021 0.0605 0.0496
Trypanosoma brucei alpha tubulin 0.0021 0.0605 0.2166
Leishmania major hypothetical protein, conserved 0.003 0.1225 0.2833
Loa Loa (eye worm) tubulin alpha-2 chain 0.0021 0.0605 0.0605
Echinococcus multilocularis Tubulin beta 2C chain 0.0053 0.2793 0.2709
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0394 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0053 0.2793 0.2709
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1225 0.4385
Plasmodium vivax tubulin alpha chain, putative 0.0021 0.0605 0.0879
Plasmodium vivax tubulin beta chain, putative 0.0053 0.2793 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1225 0.2833
Trichomonas vaginalis tubulin, putative 0.0053 0.2793 1
Echinococcus granulosus tubulin epsilon chain 0.0021 0.0605 0.0496
Echinococcus granulosus tubulin alpha 1C chain 0.0021 0.0605 0.0496
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0039 0.1852 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0053 0.2793 1
Schistosoma mansoni tubulin subunit beta 0.0053 0.2793 0.7293
Plasmodium vivax tubulin gamma chain, putative 0.0021 0.0605 0.0879
Echinococcus multilocularis tubulin alpha 3 chain 0.0021 0.0605 0.0496
Echinococcus granulosus tubulin gamma 1 chain 0.0021 0.0605 0.0496
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0044 0.2161 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.1225 0.1225
Echinococcus granulosus muscleblind protein 0.0159 1 1
Brugia malayi TAR-binding protein 0.0067 0.3787 0.3787
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0044 0.2161 0.7114
Trichomonas vaginalis tubulin alpha chain, putative 0.0021 0.0605 0.2166
Leishmania major beta tubulin 0.0053 0.2793 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0021 0.0605 0.2166
Brugia malayi Tubulin alpha chain 0.0021 0.0605 0.0605
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0794 0.2263
Loa Loa (eye worm) tubulin alpha chain 0.0021 0.0605 0.0605
Echinococcus multilocularis beta tubulin 0.0053 0.2793 0.2709
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0794 0.305
Leishmania major beta tubulin 0.0053 0.2793 1
Loa Loa (eye worm) BEN-1 protein 0.0053 0.2793 0.2793
Leishmania major beta tubulin 0.0053 0.2793 1
Echinococcus granulosus beta tubulin 0.0053 0.2793 0.2709
Echinococcus granulosus Tubulin beta 2C chain 0.0053 0.2793 0.2709
Echinococcus granulosus tubulin alpha chain 0.0021 0.0605 0.0496
Echinococcus multilocularis tubulin alpha 1C chain 0.0021 0.0605 0.0496
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3787 1
Brugia malayi alpha-tubulin 0.0021 0.0605 0.0605
Echinococcus granulosus Tubulin alpha 1 chain 0.0021 0.0605 0.0496
Mycobacterium ulcerans hypothetical protein 0.0023 0.0794 0.2263
Brugia malayi MH2 domain containing protein 0.0141 0.8745 0.8745
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0794 0.0864
Echinococcus granulosus tubulin alpha 3 chain 0.0021 0.0605 0.0496
Echinococcus multilocularis tubulin alpha 1C chain 0.0021 0.0605 0.0496
Leishmania major beta tubulin 0.0053 0.2793 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0394 0.0394
Trichomonas vaginalis tubulin epsilon chain, putative 0.0053 0.2793 1
Trichomonas vaginalis tubulin beta chain, putative 0.0021 0.0605 0.2166
Plasmodium falciparum tubulin gamma chain 0.0021 0.0605 0.0879
Schistosoma mansoni alpha tubulin 0.0021 0.0605 0.1335
Trichomonas vaginalis tubulin beta chain, putative 0.0021 0.0605 0.2166
Trichomonas vaginalis tubulin beta chain, putative 0.0021 0.0605 0.2166
Echinococcus granulosus tubulin alpha chain 0.0021 0.0605 0.0496
Loa Loa (eye worm) hypothetical protein 0.0021 0.0605 0.0605
Loa Loa (eye worm) hypothetical protein 0.0017 0.0394 0.0394
Leishmania major beta tubulin 0.0053 0.2793 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1225 0.2833
Loa Loa (eye worm) transcription factor SMAD2 0.0141 0.8745 0.8745
Loa Loa (eye worm) RNA binding protein 0.0067 0.3787 0.3787
Echinococcus granulosus Tubulin beta 2C chain 0.0053 0.2793 0.2709
Trichomonas vaginalis tubulin alpha chain, putative 0.0053 0.2793 1
Echinococcus granulosus peroxisome assembly protein 26 0.0021 0.0605 0.0496
Echinococcus multilocularis tubulin subunit TubB 0.0021 0.0605 0.0496
Trypanosoma brucei beta tubulin 0.0053 0.2793 1
Leishmania major beta tubulin 0.0053 0.2793 1
Trypanosoma brucei tubulin gamma chain 0.0021 0.0605 0.2166
Echinococcus multilocularis tubulin alpha chain 0.0021 0.0605 0.0496
Echinococcus multilocularis Tubulin beta 2C chain 0.0053 0.2793 0.2709
Trichomonas vaginalis tubulin gamma chain, putative 0.0021 0.0605 0.2166
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0794 0.2263
Leishmania major beta tubulin 0.0053 0.2793 1
Plasmodium falciparum alpha tubulin 1 0.0021 0.0605 0.0879
Loa Loa (eye worm) beta-tubulin 0.0053 0.2793 0.2793
Echinococcus granulosus alpha tubulin 0.0021 0.0605 0.0496
Trypanosoma brucei alpha tubulin 0.0021 0.0605 0.2166
Entamoeba histolytica tubulin family protein 0.0053 0.2793 1
Leishmania major beta tubulin 0.0053 0.2793 1
Trypanosoma brucei beta tubulin 0.0053 0.2793 1
Loa Loa (eye worm) tubulin beta chain 0.0053 0.2793 0.2793
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3787 1
Echinococcus granulosus tubulin alpha 3 chain 0.0021 0.0605 0.0496
Schistosoma mansoni tubulin subunit epsilon 0.0021 0.0605 0.1335
Echinococcus multilocularis Tubulin alpha 1 chain 0.0021 0.0605 0.0496
Loa Loa (eye worm) TAR-binding protein 0.0067 0.3787 0.3787
Leishmania major beta tubulin 0.0053 0.2793 1
Loa Loa (eye worm) hypothetical protein 0.0159 1 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0794 0.0864
Echinococcus granulosus tubulin alpha chain 0.0021 0.0605 0.0496
Loa Loa (eye worm) MH2 domain-containing protein 0.0141 0.8745 0.8745
Trypanosoma brucei alpha tubulin 0.0021 0.0605 0.2166
Trichomonas vaginalis tubulin beta chain, putative 0.0021 0.0605 0.2166
Schistosoma mansoni tubulin subunit alpha 0.0021 0.0605 0.1335
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1225 0.3463
Trichomonas vaginalis inositol monophosphatase, putative 0.0044 0.2161 0.7739
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1225 0.3463
Trichomonas vaginalis tubulin epsilon chain, putative 0.0021 0.0605 0.2166
Echinococcus granulosus tubulin beta 1 chain 0.0053 0.2793 0.2709
Entamoeba histolytica tubulin family protein 0.0053 0.2793 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.2161 0.7739
Loa Loa (eye worm) hypothetical protein 0.0023 0.0794 0.0794
Echinococcus multilocularis hypothetical protein 0.0021 0.0605 0.0496
Loa Loa (eye worm) alpha-tubulin 0.0021 0.0605 0.0605
Echinococcus multilocularis Tubulin beta 2C chain 0.0053 0.2793 0.2709
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0044 0.2161 1
Echinococcus multilocularis tubulin alpha chain 0.0021 0.0605 0.0496
Echinococcus multilocularis tar DNA binding protein 0.0067 0.3787 0.3715
Echinococcus multilocularis muscleblind protein 0.0159 1 1
Plasmodium vivax tubulin epsilon chain, putative 0.0021 0.0605 0.0879
Trypanosoma brucei epsilon tubulin 0.0021 0.0605 0.2166
Trichomonas vaginalis tubulin epsilon chain, putative 0.0021 0.0605 0.2166
Toxoplasma gondii beta-tubulin, putative 0.0053 0.2793 1
Trypanosoma brucei beta tubulin 0.0021 0.0605 0.2166
Loa Loa (eye worm) tubulin gamma chain 0.0021 0.0605 0.0605
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0053 0.2793 0.2709
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0794 0.0794
Echinococcus granulosus inositol monophosphatase 1 0.0044 0.2161 0.207
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3787 1
Echinococcus multilocularis inositol monophosphatase 1 0.0044 0.2161 0.207
Schistosoma mansoni tubulin subunit alpha 0.0021 0.0605 0.1335
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1225 0.2833
Loa Loa (eye worm) tubulin alpha chain 0.0021 0.0605 0.0605
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0794 0.2263
Giardia lamblia Beta tubulin 0.0053 0.2793 1
Echinococcus granulosus tubulin alpha 0.0021 0.0605 0.0496
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.3787 0.3787
Loa Loa (eye worm) tubulin beta-2A chain 0.0053 0.2793 0.2793
Plasmodium falciparum alpha tubulin 2 0.0021 0.0605 0.0879
Brugia malayi hypothetical protein 0.003 0.1225 0.1225
Echinococcus granulosus tar DNA binding protein 0.0067 0.3787 0.3715
Echinococcus multilocularis muscleblind protein 1 0.0159 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.2161 0.7739
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3787 1
Leishmania major beta tubulin 0.0053 0.2793 1
Schistosoma mansoni tubulin subunit beta 0.0053 0.2793 0.7293
Echinococcus multilocularis tubulin alpha chain 0.0021 0.0605 0.0496
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0794 0.2263
Loa Loa (eye worm) inositol-1 0.0044 0.2161 0.2161
Plasmodium falciparum tubulin epsilon chain, putative 0.0021 0.0605 0.0879
Echinococcus multilocularis tubulin alpha 0.0021 0.0605 0.0496
Leishmania major beta tubulin 0.0053 0.2793 1
Trichomonas vaginalis tubulin beta chain, putative 0.0053 0.2793 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0794 0.0794
Trypanosoma brucei epsilon tubulin 0.0021 0.0605 0.2166
Echinococcus multilocularis tubulin alpha 3 chain 0.0021 0.0605 0.0496
Trichomonas vaginalis tubulin beta chain, putative 0.0021 0.0605 0.2166
Trypanosoma cruzi beta tubulin, putative 0.0053 0.2793 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0053 0.2793 0.2793
Echinococcus multilocularis tubulin beta 1 chain 0.0053 0.2793 0.2709
Echinococcus granulosus Tubulin beta 2C chain 0.0053 0.2793 0.2709
Brugia malayi tubulin alpha chain - mouse 0.0021 0.0605 0.0605
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0794 0.0864
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0794 0.2263
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3787 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0053 0.2793 0.2793
Brugia malayi Inositol-1 0.0044 0.2161 0.2161
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0.1852 1
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.3787 0.3787
Echinococcus granulosus tubulin alpha chain 0.0021 0.0605 0.0496
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0794 0.2263
Leishmania major beta tubulin 0.0053 0.2793 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0794 0.0864
Echinococcus granulosus tubulin alpha 1C chain 0.0021 0.0605 0.0496
Schistosoma mansoni inositol monophosphatase 0.0044 0.2161 0.5574
Trichomonas vaginalis tubulin gamma chain, putative 0.0021 0.0605 0.2166
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0794 0.0794
Loa Loa (eye worm) hypothetical protein 0.0017 0.0394 0.0394
Plasmodium falciparum tubulin beta chain 0.0053 0.2793 1
Trypanosoma brucei beta tubulin 0.0053 0.2793 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0794 0.2263
Leishmania major beta tubulin 0.0053 0.2793 1
Schistosoma mansoni tubulin subunit beta 0.0053 0.2793 0.7293

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 55 % Antagonist activity at human CCR3 receptor assessed as inhibition of chemotaxis in eosinophil at 0.3 nM ChEMBL. 18160284
Activity (functional) = 55 % Antagonist activity at human CCR3 receptor assessed as inhibition of chemotaxis in eosinophil at 0.3 nM ChEMBL. 18160284
IC50 (functional) = 0.004 nM Antagonist activity at human CCR3 receptor assessed as inhibition of chemotaxis in eosinophil ChEMBL. 18160284
IC50 (functional) = 0.004 nM Antagonist activity at human CCR3 receptor assessed as inhibition of chemotaxis in eosinophil ChEMBL. 18160284
IC50 (binding) = 0.4 nM Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells ChEMBL. 18160284
IC50 (binding) = 0.4 nM Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells ChEMBL. 18160284

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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