Detailed information for compound 103430

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.298 | Formula: C14H19N4O5P
  • H donors: 3 H acceptors: 6 LogP: -0.41 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(Oc1ccccc1)C)NC(CP(=O)(O)O)Cn1cncn1
  • InChi: 1S/C14H19N4O5P/c1-11(23-13-5-3-2-4-6-13)14(19)17-12(8-24(20,21)22)7-18-10-15-9-16-18/h2-6,9-12H,7-8H2,1H3,(H,17,19)(H2,20,21,22)
  • InChiKey: BBHUTOXJVLSIDF-UHFFFAOYSA-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
Cryptococcus neoformans var. neoformans B-3501A Imidazoleglycerol-phosphate dehydratase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Imidazole glycerol phosphate dehydratase Get druggable targets OG5_129258 All targets in OG5_129258
Candida albicans Imidazole glycerol phosphate dehydratase Get druggable targets OG5_129258 All targets in OG5_129258
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB Get druggable targets OG5_129258 All targets in OG5_129258
Mycobacterium tuberculosis Probable imidazole glycerol-phosphate dehydratase HisB Get druggable targets OG5_129258 All targets in OG5_129258
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase Get druggable targets OG5_129258 All targets in OG5_129258

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Nanchung homolog Imidazoleglycerol-phosphate dehydratase   202 aa 162 aa 19.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0168 0.201 0.9053
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0121 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0305 0.0933
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0196 0.0232
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0123 0.1439 0.1439
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0025 0.0076
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0025 0.0025
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0121 0.0143
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0196 0.4702
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0418 0.0418
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0025 0.0025
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0025 0.0076
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0264 0.3213 0.379
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0196 0.0232
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0025 0.0076
Loa Loa (eye worm) hypothetical protein 0.0018 0.0121 0.037
Loa Loa (eye worm) hypothetical protein 0.0018 0.0121 0.037
Loa Loa (eye worm) hypothetical protein 0.0018 0.0121 0.037
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0418 0.1011
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0025 0.0112
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.0683 0.8477 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0545 0.1666
Echinococcus multilocularis survival motor neuron protein 1 0.0269 0.3274 0.3274
Brugia malayi hypothetical protein 0.0269 0.3274 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0545 0.2457
Brugia malayi beta-lactamase family protein 0.0041 0.0418 0.1276
Onchocerca volvulus 0.0267 0.3247 1
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0025 0.0112
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0545 0.2457
Loa Loa (eye worm) hypothetical protein 0.001 0.0025 0.0076
Schistosoma mansoni survival motor neuron protein 0.0055 0.0587 0.2646
Loa Loa (eye worm) hypothetical protein 0.0018 0.0121 0.037
Entamoeba histolytica hypothetical protein 0.0123 0.1439 1
Plasmodium vivax SET domain protein, putative 0.0034 0.0321 0.6736
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0185 0.222 0.6781
Loa Loa (eye worm) hypothetical protein 0.0041 0.0418 0.1276
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0121 0.0143
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0025 0.0076
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0025 0.0076
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0109 0.0129
Echinococcus granulosus geminin 0.0168 0.201 0.6139
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0272 0.0832
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0025 0.0076
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0196 0.0232
Echinococcus granulosus intestinal type alkaline phosphatase 0.0185 0.222 0.6781
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0025 0.0076
Loa Loa (eye worm) hypothetical protein 0.0024 0.0196 0.06
Loa Loa (eye worm) hypothetical protein 0.001 0.0025 0.0076
Mycobacterium ulcerans beta-lactamase 0.0041 0.0418 0.0493
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0418 0.0493
Echinococcus multilocularis geminin 0.0168 0.201 0.201
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0545 0.0545
Onchocerca volvulus 0.0011 0.0036 0.0033
Entamoeba histolytica hypothetical protein 0.0123 0.1439 1
Mycobacterium ulcerans hypothetical protein 0.0041 0.0418 0.0493
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0418 0.1276
Loa Loa (eye worm) hypothetical protein 0.001 0.0025 0.0076
Loa Loa (eye worm) hypothetical protein 0.0041 0.0418 0.1276
Schistosoma mansoni alkaline phosphatase 0.0185 0.222 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0025 0.0025
Brugia malayi ecdysteroid receptor 0.001 0.0025 0.0076
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0109 0.0129
Brugia malayi Pre-SET motif family protein 0.0034 0.0321 0.098
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0025 0.0025
Loa Loa (eye worm) beta-lactamase 0.0041 0.0418 0.1276
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0025 0.0076
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0418 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0025 0.0112
Echinococcus multilocularis alkaline phosphatase 0.0185 0.222 0.222
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0025 0.0112
Loa Loa (eye worm) hypothetical protein 0.001 0.0025 0.0076
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0196 0.0232
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0025 0.0076
Loa Loa (eye worm) hypothetical protein 0.001 0.0025 0.0076
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0025 0.0076
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0587 0.1794
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0025 0.0076
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0025 0.0076
Loa Loa (eye worm) hypothetical protein 0.001 0.0025 0.0076
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0418 0.0493
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0196 0.0232
Brugia malayi steroid hormone receptor 0.001 0.0025 0.0076
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0025 0.0112
Loa Loa (eye worm) hypothetical protein 0.0018 0.0121 0.037
Brugia malayi beta-lactamase family protein 0.0041 0.0418 0.1276
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0025 0.0076
Loa Loa (eye worm) hypothetical protein 0.0024 0.0196 0.06
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0185 0.222 0.222
Schistosoma mansoni hypothetical protein 0.0055 0.0587 0.2646
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0185 0.222 0.222
Trichomonas vaginalis set domain proteins, putative 0.0267 0.3247 1
Onchocerca volvulus 0.0041 0.0418 0.1219
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0418 0.0493
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0025 0.0076
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0321 0.0321
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0418 0.0493
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0025 0.0076
Entamoeba histolytica hypothetical protein 0.0123 0.1439 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0545 0.0545
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0025 0.0076
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0025 0.0076
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0321 0.1445
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0025 0.0076
Mycobacterium leprae Probable lipase LipE 0.0041 0.0418 0.1011
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0418 0.1276
Loa Loa (eye worm) hypothetical protein 0.0269 0.3274 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0545 0.1666
Brugia malayi beta-lactamase 0.0041 0.0418 0.1276
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0025 0.0076
Mycobacterium ulcerans hypothetical protein 0.0024 0.0196 0.0232
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0321 0.098
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0418 0.0493
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0196 0.0232
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0185 0.222 0.222
Loa Loa (eye worm) hypothetical protein 0.001 0.0025 0.0076
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0025 0.0076
Toxoplasma gondii ABC1 family protein 0.0041 0.0418 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0025 0.0025
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0025 0.0076
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0418 0.1881
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.2841 0.8676
Brugia malayi hypothetical protein 0.0123 0.1439 0.4396
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0196 0.0232
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0418 1
Onchocerca volvulus 0.0041 0.0418 0.1219
Mycobacterium tuberculosis Conserved protein 0.0041 0.0418 0.0493
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0025 0.0076
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0196 0.0232
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0025 0.0076
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0418 0.0493
Onchocerca volvulus 0.0055 0.0587 0.1746
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0321 0.1445
Mycobacterium tuberculosis Conserved protein 0.0041 0.0418 0.0493
Mycobacterium tuberculosis Probable imidazole glycerol-phosphate dehydratase HisB 0.0683 0.8477 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0418 0.0493
Schistosoma mansoni hypothetical protein 0.0168 0.201 0.9053
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0196 0.0476
Mycobacterium tuberculosis Conserved protein 0.0041 0.0418 0.0493
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0196 0.4702
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0121 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0196 0.06
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0321 0.1445
Onchocerca volvulus 0.0024 0.0196 0.0532
Loa Loa (eye worm) hypothetical protein 0.0041 0.0418 0.1276
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0025 0.0112
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0025 0.0025
Leishmania major hypothetical protein, conserved 0.0041 0.0418 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0025 0.0076
Brugia malayi Cytochrome P450 family protein 0.003 0.0272 0.0832
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0025 0.0112
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0025 0.0076
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0196 0.06
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0025 0.0076
Echinococcus granulosus alkaline phosphatase 0.0185 0.222 0.6781
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0025 0.0076
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0025 0.0112
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0196 0.4702
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0025 0.0076
Onchocerca volvulus 0.0041 0.0418 0.1219
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0418 0.1276
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0109 0.0129
Schistosoma mansoni alkaline phosphatase 0.0185 0.222 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0321 0.1445
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0545 0.1666
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0545 0.2457
Schistosoma mansoni hypothetical protein 0.0096 0.1105 0.4977
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0025 0.0076
Schistosoma mansoni transcription factor LCR-F1 0.0123 0.1439 0.6483
Loa Loa (eye worm) hypothetical protein 0.001 0.0025 0.0076
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.0337 0.413 1
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0185 0.222 0.6781
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0109 0.0129
Mycobacterium ulcerans lipase LipD 0.0041 0.0418 0.0493
Schistosoma mansoni nuclear hormone receptor 0.001 0.0025 0.0112
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0025 0.0112
Loa Loa (eye worm) hypothetical protein 0.0034 0.0321 0.098
Schistosoma mansoni hypothetical protein 0.0123 0.1439 0.6483
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0196 0.0232
Brugia malayi nuclear hormone receptor 0.001 0.0025 0.0076
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0025 0.0076
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0418 1
Echinococcus granulosus survival motor neuron protein 1 0.0269 0.3274 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0418 0.0493
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0025 0.0076
Schistosoma mansoni thyroid hormone receptor 0.001 0.0025 0.0112
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0196 0.0476
Brugia malayi nuclear receptor NHR-88 0.001 0.0025 0.0076
Onchocerca volvulus 0.0034 0.0321 0.0919
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0321 0.7683
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0025 0.0076
Entamoeba histolytica hypothetical protein 0.0123 0.1439 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0025 0.0025
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0025 0.0025
Schistosoma mansoni coup transcription factor 0.001 0.0025 0.0112
Loa Loa (eye worm) hypothetical protein 0.0041 0.0418 0.1276
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0418 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0196 0.06
Echinococcus granulosus FTZ F1 alpha 0.001 0.0025 0.0076
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0418 0.1881
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0196 0.06
Schistosoma mansoni thyroid hormone receptor 0.001 0.0025 0.0112
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0321 0.0321
Loa Loa (eye worm) hypothetical protein 0.0041 0.0418 0.1276
Loa Loa (eye worm) hypothetical protein 0.0041 0.0418 0.1276
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0418 0.0493
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0025 0.0025
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0545 0.1666
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0123 0.1439 0.4396
Brugia malayi Pre-SET motif family protein 0.0234 0.2841 0.8676

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.5 uM Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans ChEMBL. 10450980
IC50 (binding) = 1.5 uM Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans ChEMBL. 10450980
Ki (binding) = 0.23 uM Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans ChEMBL. 10450980
Ki (binding) = 0.23 uM Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans ChEMBL. 10450980
Kis (binding) = 1.22 uM Kinetic constant for the inhibition of imidazole glycerol phosphate dehydratase (IGPD) ChEMBL. 10450980
Kis (binding) = 1.22 uM Kinetic constant for the inhibition of imidazole glycerol phosphate dehydratase (IGPD) ChEMBL. 10450980

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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