Detailed information for compound 435111

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.399 | Formula: C15H13NO3S2
  • H donors: 2 H acceptors: 3 LogP: 1.77 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cc1ccc(cc1)C1C(=S)NC2C(C1=O)SC=C2
  • InChi: 1S/C15H13NO3S2/c17-11(18)7-8-1-3-9(4-2-8)12-13(19)14-10(5-6-21-14)16-15(12)20/h1-6,10,12,14H,7H2,(H,16,20)(H,17,18)
  • InChiKey: IYRIFOOVYCNVAK-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0064 0.0155
Loa Loa (eye worm) hypothetical protein 0.0017 0.0028 0.0078
Loa Loa (eye worm) hypothetical protein 0.0601 0.358 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0028 0.0077
Loa Loa (eye worm) hypothetical protein 0.0416 0.2453 0.6853
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.014 0.0775 0.4129
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0317 0.0519
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0317 1
Schistosoma mansoni cathepsin D (A01 family) 0.0359 0.2107 0.3778
Loa Loa (eye worm) acetylcholinesterase 1 0.0069 0.0344 0.0961
Schistosoma mansoni hypothetical protein 0.0025 0.0076 0.0107
Loa Loa (eye worm) hypothetical protein 0.0026 0.008 0.0225
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.0317 0.1575
Plasmodium vivax aspartyl protease, putative 0.0093 0.0487 0.5016
Echinococcus granulosus Solute carrier family 22 5 0.1016 0.6108 1
Entamoeba histolytica hypothetical protein 0.0038 0.0154 0.056
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0064 0.0198
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.014 0.0775 1
Brugia malayi peptidase family M13 containing protein 0.0024 0.0065 0.0159
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0177 0.029
Loa Loa (eye worm) hypothetical protein 0.0017 0.0028 0.0078
Schistosoma mansoni ephrin receptor 0.0063 0.0303 0.0518
Loa Loa (eye worm) hypothetical protein 0.0069 0.0344 0.0961
Schistosoma mansoni neprilysin-2 (M13 family) 0.0049 0.0219 0.0366
Loa Loa (eye worm) hypothetical protein 0.0096 0.051 0.1424
Loa Loa (eye worm) hypothetical protein 0.0015 0.0016 0.0046
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.1669 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0317 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.0367 0.1025
Loa Loa (eye worm) hypothetical protein 0.0071 0.0357 0.0996
Plasmodium falciparum plasmepsin I 0.0168 0.0943 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0367 0.1025
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.1669 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0299 0.0836
Schistosoma mansoni hypothetical protein 0.0025 0.0076 0.0107
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0083 0.0233
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0064 0.0552
Loa Loa (eye worm) hypothetical protein 0.0023 0.0064 0.0179
Schistosoma mansoni hypothetical protein 0.0025 0.0076 0.0107
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0009 0.0024
Loa Loa (eye worm) peptidase family M13 containing protein 0.0071 0.0357 0.0996
Loa Loa (eye worm) hypothetical protein 0.0071 0.0357 0.0996
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.1669 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0093 0.0487 0.0851
Loa Loa (eye worm) TK/EPH protein kinase 0.008 0.0407 0.1136
Giardia lamblia Fructose-bisphosphate aldolase 0.0287 0.1669 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0064 0.0179
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0317 0.0317
Mycobacterium leprae probable zinc metalloprotease 0.0096 0.051 0.6268
Plasmodium vivax plasmepsin IV, putative 0.0168 0.0943 1
Echinococcus granulosus ephrin type A receptor 4 A 0.0063 0.0303 0.0497
Treponema pallidum fructose-bisphosphate aldolase 0.0287 0.1669 0.5
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0093 0.0487 0.4048
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0064 0.0198
Echinococcus granulosus intermediate filament protein 0.0026 0.0083 0.0137
Brugia malayi hypothetical protein 0.0038 0.0154 0.0407
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0168 0.0943 1
Onchocerca volvulus Alkaline ceramidase homolog 0.0405 0.2388 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0016 0.0016
Mycobacterium ulcerans hydrolase/amidase 0.0315 0.1838 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0156 0.1395
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0083 0.021
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0064 0.0198
Brugia malayi Carboxylesterase family protein 0.0069 0.0344 0.094
Onchocerca volvulus 0.0026 0.0083 0.0084
Plasmodium vivax plasmepsin V, putative 0.0093 0.0487 0.5016
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0151 0.0247
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0064 0.0198
Onchocerca volvulus 0.0026 0.0083 0.0084
Onchocerca volvulus 0.0062 0.0299 0.1012
Brugia malayi ephrin receptor 1 precursor 0.003 0.0104 0.0267
Onchocerca volvulus 0.0048 0.0213 0.0643
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.1669 1
Echinococcus multilocularis endothelin converting enzyme 1 0.0096 0.051 0.051
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0177 0.1627
Plasmodium falciparum plasmepsin VII 0.0093 0.0487 0.5016
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0093 0.0487 0.0851
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0016 0.0027
Mycobacterium ulcerans hypothetical protein 0.0023 0.0064 0.0198
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0093 0.0487 0.0851
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.1669 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.1669 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.022 0.0615
Toxoplasma gondii aspartyl protease ASP1 0.0168 0.0943 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0093 0.0487 0.0851
Onchocerca volvulus 0.0093 0.0487 0.1821
Schistosoma mansoni hypothetical protein 0.0033 0.0126 0.0198
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0093 0.0487 0.0851
Toxoplasma gondii aspartyl protease 0.0093 0.0487 0.4048
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0096 0.051 0.1404
Brugia malayi cancer related gene-liver 1 0.0405 0.2388 0.6663
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0287 0.1669 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.0638 0.1781
Loa Loa (eye worm) hypothetical protein 0.0048 0.0213 0.0596
Plasmodium falciparum plasmepsin X 0.0093 0.0487 0.5016
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0049 0.0219 0.0366
Plasmodium falciparum plasmepsin IV 0.0168 0.0943 1
Plasmodium falciparum plasmepsin IX 0.0093 0.0487 0.5016
Echinococcus multilocularis lamin 0.0026 0.0083 0.0083
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0024 0.0065 0.0088
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0142 0.0788 0.0788
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0156 0.0572
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0064 0.0552
Toxoplasma gondii aspartyl protease ASP3 0.0093 0.0487 0.4048
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0317 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0168 0.0943 0.1675
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0049 0.0219 0.0366
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.1669 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0357 0.0996
Echinococcus multilocularis lamin dm0 0.0026 0.0083 0.0083
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.022 0.0592
Loa Loa (eye worm) hypothetical protein 0.0017 0.0028 0.0078
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0064 0.0155
Plasmodium vivax aspartyl proteinase, putative 0.0168 0.0943 1
Echinococcus multilocularis GPCR, family 2 0.0015 0.0016 0.0016
Schistosoma mansoni lamin 0.0026 0.0083 0.0121
Echinococcus granulosus acetylcholinesterase 0.0069 0.0344 0.0563
Onchocerca volvulus 0.0093 0.0487 0.1821
Echinococcus granulosus lamin dm0 0.0026 0.0083 0.0137
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0024 0.0065 0.0088
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0064 0.0155
Schistosoma mansoni hypothetical protein 0.0025 0.0076 0.0107
Echinococcus granulosus acetylcholinesterase 0.0069 0.0344 0.0563
Loa Loa (eye worm) hypothetical protein 0.0017 0.0028 0.0078
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0024 0.0065 0.0088
Loa Loa (eye worm) hypothetical protein 0.0093 0.0487 0.1361
Loa Loa (eye worm) hypothetical protein 0.0073 0.0367 0.1025
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0168 0.0943 0.0943
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0093 0.0487 0.1361
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.0317 0.0885
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0287 0.1669 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0924 0.555 1
Brugia malayi hypothetical protein 0.0093 0.0487 0.134
Echinococcus granulosus histone acetyltransferase KAT2B 0.0138 0.0764 0.1251
Loa Loa (eye worm) hypothetical protein 0.0069 0.0344 0.0961
Echinococcus multilocularis geminin 0.0345 0.2025 0.2025
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.0638 0.1781
Plasmodium falciparum plasmepsin VI 0.0168 0.0943 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0487 0.1361
Loa Loa (eye worm) aspartyl protease 6 0.0093 0.0487 0.1361
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0093 0.0487 0.0851
Brugia malayi MH2 domain containing protein 0.0117 0.0638 0.1762
Echinococcus multilocularis acetylcholinesterase 0.0069 0.0344 0.0344
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0016 0.0022
Echinococcus granulosus geminin 0.0345 0.2025 0.3316
Echinococcus multilocularis musashi 0.0026 0.0083 0.0083
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0049 0.0219 0.0366
Schistosoma mansoni lamin 0.0026 0.0083 0.0121
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0064 0.0198
Brugia malayi Eukaryotic aspartyl protease family protein 0.0093 0.0487 0.134
Echinococcus granulosus lamin 0.0026 0.0083 0.0137
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0016 0.0016
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0142 0.0788 0.1395
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0093 0.0487 0.0851
Brugia malayi Pepsin A precursor 0.0093 0.0487 0.134
Loa Loa (eye worm) hypothetical protein 0.0405 0.2388 0.6671
Schistosoma mansoni hypothetical protein 0.0025 0.0076 0.0107
Plasmodium vivax aspartyl protease, putative 0.0093 0.0487 0.5016
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0016 0.0046
Echinococcus multilocularis carboxylesterase 5A 0.0069 0.0344 0.0344
Echinococcus multilocularis ephrin type A receptor 4 A 0.0063 0.0303 0.0303
Schistosoma mansoni hypothetical protein 0.0345 0.2025 0.363
Brugia malayi acetyltransferase, GNAT family protein 0.0142 0.0788 0.2184
Loa Loa (eye worm) hypothetical protein 0.0073 0.0367 0.1025
Echinococcus granulosus GPCR family 2 0.0015 0.0016 0.0027
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0016 0.0027
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0287 0.1669 1
Schistosoma mansoni intermediate filament proteins 0.0026 0.0083 0.0121
Loa Loa (eye worm) hypothetical protein 0.0071 0.0357 0.0996
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0154 0.0248
Loa Loa (eye worm) carboxylesterase 0.0069 0.0344 0.0961
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0083 0.0233
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0096 0.051 0.6475
Mycobacterium ulcerans zinc metalloprotease 0.0096 0.051 0.2662
Schistosoma mansoni hypothetical protein 0.0025 0.0076 0.0107
Loa Loa (eye worm) hypothetical protein 0.0096 0.051 0.1424
Loa Loa (eye worm) hypothetical protein 0.0031 0.0114 0.0319
Brugia malayi aspartic protease BmAsp-2, identical 0.0093 0.0487 0.134
Entamoeba histolytica hypothetical protein 0.0038 0.0154 0.056
Brugia malayi intermediate filament protein 0.0026 0.0083 0.021
Loa Loa (eye worm) zinc metallopeptidase 4 0.0024 0.0065 0.0183
Entamoeba histolytica hypothetical protein 0.0038 0.0154 0.056
Loa Loa (eye worm) hypothetical protein 0.0073 0.0367 0.1025
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0069 0.0344 0.0592
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0317 0.0863
Loa Loa (eye worm) hypothetical protein 0.0073 0.0367 0.1025
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0317 0.5
Echinococcus multilocularis acetylcholinesterase 0.0069 0.0344 0.0344
Loa Loa (eye worm) hypothetical protein 0.0026 0.0083 0.0233
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0024 0.0065 0.0088
Brugia malayi Carboxylesterase family protein 0.0069 0.0344 0.094
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0064 0.0198
Loa Loa (eye worm) hypothetical protein 0.0416 0.2453 0.6853
Brugia malayi hypothetical protein 0.0093 0.0487 0.134
Plasmodium vivax aspartyl protease, putative 0.0093 0.0487 0.5016
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0028 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0025 0.0076 0.0107
Entamoeba histolytica hypothetical protein 0.0038 0.0154 0.056
Schistosoma mansoni hypothetical protein 0.0038 0.0154 0.0248
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0016 0.0022
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0093 0.0487 0.0851
Plasmodium falciparum plasmepsin II 0.0168 0.0943 1
Brugia malayi hypothetical protein 0.0601 0.358 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0024 0.0065 0.0088
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0168 0.0943 0.5136
Schistosoma mansoni hypothetical protein 0.0345 0.2025 0.363
Echinococcus granulosus endothelin converting enzyme 1 0.0096 0.051 0.0835
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.022 0.0615
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0168 0.0943 0.2635
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.014 0.0775 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0064 0.0198
Loa Loa (eye worm) hypothetical protein 0.0017 0.0028 0.0078
Plasmodium falciparum plasmepsin III 0.0093 0.0487 0.5016
Toxoplasma gondii peptidase family M13 protein 0.0096 0.051 0.4345
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0096 0.051 0.0892
Loa Loa (eye worm) hypothetical protein 0.0023 0.0064 0.0179
Loa Loa (eye worm) acetyltransferase 0.0142 0.0788 0.2202
Loa Loa (eye worm) hypothetical protein 0.0096 0.051 0.1424
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.022 0.0592
Schistosoma mansoni cathepsin D (A01 family) 0.0359 0.2107 0.3778
Loa Loa (eye worm) hypothetical protein 0.0168 0.0943 0.2635
Loa Loa (eye worm) peptidase family M13 containing protein 0.0071 0.0357 0.0996
Brugia malayi aspartic protease BmAsp-1, identical 0.0093 0.0487 0.134
Plasmodium vivax aspartyl proteinase, putative 0.0093 0.0487 0.5016
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0049 0.0219 0.0366
Echinococcus granulosus carboxylesterase 5A 0.0069 0.0344 0.0563
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0151 0.0151
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0168 0.0943 0.1544
Loa Loa (eye worm) hypothetical protein 0.0033 0.0126 0.0352
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0126 0.0329
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0154 0.0252
Brugia malayi Peptidase family M13 containing protein 0.0096 0.051 0.1404
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0154 0.0154
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0317 0.0543
Plasmodium falciparum plasmepsin V 0.0093 0.0487 0.5016
Schistosoma mansoni neprilysin 0.0025 0.0076 0.0107
Plasmodium falciparum plasmepsin VIII, putative 0.0093 0.0487 0.5016
Schistosoma mansoni endothelin-converting enzyme-related 0.0024 0.0065 0.0088

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 880 uM Inhibition of bovine low molecular weight PTP expressed in Escherichia coli BL21(D3) cells ChEMBL. 17367895
Ki (binding) = 880 uM Inhibition of bovine low molecular weight PTP expressed in Escherichia coli BL21(D3) cells ChEMBL. 17367895

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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