Detailed information for compound 39673

Basic information

Technical information
  • TDR Targets ID: 39673
  • Name: 1,2,3-trimethoxy-4-(4-methoxyphenyl)benzene
  • MW: 274.312 | Formula: C16H18O4
  • H donors: 0 H acceptors: 0 LogP: 3.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1ccc(c(c1OC)OC)OC
  • InChi: 1S/C16H18O4/c1-17-12-7-5-11(6-8-12)13-9-10-14(18-2)16(20-4)15(13)19-3/h5-10H,1-4H3
  • InChiKey: TZYDMNYEWNWIMB-UHFFFAOYSA-N  

Network

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Synonyms

  • 2,3,4,4'-tetramethoxy-1,1'-biphenyl
  • 6271-59-6
  • 1,1'-Biphenyl, 4,4',5',6'-tetramethoxy-
  • 1,1'-Biphenyl, 2,3,4,4'-tetramethoxy-
  • 2,3,4,4'-Tmbp
  • NSC36768

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Tubulin polymerization-promoting protein Starlite/ChEMBL References
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) p25-alpha family protein Get druggable targets OG5_137310 All targets in OG5_137310
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus TPPP family protein homolog Get druggable targets OG5_137310 All targets in OG5_137310
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi p25-alpha family protein Get druggable targets OG5_137310 All targets in OG5_137310
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus TPPP family protein homolog 0.0442 1 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0033 0.0182 0.0223
Loa Loa (eye worm) hypothetical protein 0.0033 0.0182 0.0182
Echinococcus multilocularis glycoprotein Antigen 5 0.0033 0.0182 0.0223
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0182 0.0409
Brugia malayi Trypsin family protein 0.0033 0.0182 0.0182
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0064 0.0936 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0033 0.0182 0.0409
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0182 0.0409
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0726 0.0888
Loa Loa (eye worm) p25-alpha family protein 0.0442 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0182 0.0409
Schistosoma mansoni glutamate receptor NMDA 0.0038 0.0307 0.069
Brugia malayi hypothetical protein 0.0033 0.0182 0.0182
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0182 0.0409
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0064 0.0936 0.5
Brugia malayi Trypsin family protein 0.0033 0.0182 0.0182
Brugia malayi hypothetical protein 0.0365 0.8154 0.8154
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0033 0.0182 0.0223
Echinococcus multilocularis transmembrane protease serine 3 0.0033 0.0182 0.0223
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0182 0.0409
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0182 0.0409
Brugia malayi Trypsin-like protease protein 5 0.0033 0.0182 0.0182
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0033 0.0182 0.0223
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0038 0.0307 0.0375
Loa Loa (eye worm) hypothetical protein 0.0033 0.0182 0.0182
Echinococcus granulosus nmda type glutamate receptor 0.0089 0.1535 0.1877
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0182 0.0223
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0089 0.1535 0.1877
Loa Loa (eye worm) hypothetical protein 0.0365 0.8154 0.8154
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0182 0.0409
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0064 0.0936 0.5
Onchocerca volvulus 0.0365 0.8154 0.812
Loa Loa (eye worm) hypothetical protein 0.0033 0.0182 0.0182
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0182 0.0409
Schistosoma mansoni hypothetical protein 0.0205 0.4309 0.968
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0182 0.0409
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0182 0.0409
Echinococcus granulosus glutamate NMDA receptor subunit 0.0211 0.4451 0.5443
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0038 0.0307 0.0375
Loa Loa (eye worm) hypothetical protein 0.006 0.0845 0.0845
Echinococcus multilocularis enteropeptidase 0.0033 0.0182 0.0223
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0064 0.0936 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0038 0.0307 0.0375
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0726 0.1631
Loa Loa (eye worm) hypothetical protein 0.0033 0.0182 0.0182
Echinococcus granulosus glutamate receptor 2 0.0038 0.0307 0.0375
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0726 0.0888
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0845 0.0845
Echinococcus multilocularis geminin 0.0205 0.4309 0.5269
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0726 0.1631
Echinococcus multilocularis expressed protein 0.0366 0.8178 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0845 0.0845
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0726 0.0726
Echinococcus multilocularis Mastin 0.0033 0.0182 0.0223
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0182 0.0409
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0038 0.0307 0.0375
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0182 0.0409
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0726 0.0888
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0211 0.4451 0.5443
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0182 0.0409
Schistosoma mansoni hypothetical protein 0.0033 0.0182 0.0409
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0182 0.0409
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0845 0.0845
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0038 0.0307 0.0375
Schistosoma mansoni glutamate receptor NMDA 0.0211 0.4451 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0182 0.0182
Loa Loa (eye worm) hypothetical protein 0.0033 0.0182 0.0182
Loa Loa (eye worm) hypothetical protein 0.0041 0.0388 0.0388
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0038 0.0307 0.0375
Brugia malayi Trypsin family protein 0.0033 0.0182 0.0182
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0726 0.0888
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0064 0.0936 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0182 0.0409
Echinococcus granulosus glycoprotein Antigen 5 0.0033 0.0182 0.0223
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0182 0.0409
Loa Loa (eye worm) trypsin family protein 0.0033 0.0182 0.0182
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0726 0.0726
Schistosoma mansoni hypothetical protein 0.0041 0.0388 0.0872
Echinococcus granulosus geminin 0.0205 0.4309 0.5269
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0182 0.0409
Echinococcus granulosus transmembrane protease serine 3 0.0033 0.0182 0.0223
Echinococcus multilocularis nmda type glutamate receptor 0.0089 0.1535 0.1877
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0726 0.1631
Echinococcus granulosus Mastin 0.0033 0.0182 0.0223
Brugia malayi Trypsin family protein 0.0033 0.0182 0.0182
Chlamydia trachomatis glutamine binding protein 0.0064 0.0936 0.5
Echinococcus granulosus expressed protein 0.0366 0.8178 1
Echinococcus multilocularis glutamate receptor 2 0.0038 0.0307 0.0375
Echinococcus granulosus enteropeptidase 0.0033 0.0182 0.0223
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0033 0.0182 0.0182
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0182 0.0409
Schistosoma mansoni hypothetical protein 0.0205 0.4309 0.968
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0038 0.0307 0.0375
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0388 0.0388
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0038 0.0307 0.0375
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0182 0.0409
Loa Loa (eye worm) hypothetical protein 0.0033 0.0182 0.0182

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.52 uM In vitro cytotoxicity against human HCT116 tumor cell line. Starlite. 11378362
EC50 (functional) = 1.52 uM Antitumor activity against Homo sapiens (human) HCT116 cells ChEMBL. 11378362
EC50 (binding) = 6.25 uM Inhibition of Bos taurus (bovine) brain tubulin polymerization ChEMBL. 11378362
EC50 (binding) = 12.5 uM Inhibition of [3H]-colchicine binding to bovine tubulin using bovine microtubule assembly assay. Starlite. 11378362
EC50 (binding) > 100 uM Antitubulin activity in tobacco root assay. Starlite. 11378362
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 1.4125 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.768 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6626 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9582 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9582 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3G interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1095 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11378362

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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