Detailed information for compound 1744265

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1478.71 | Formula: C62H95N25O14S2
  • H donors: 22 H acceptors: 15 LogP: -10.6 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](N)CCC/N=C(\NC(=O)[C@@H](C2(SSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc3c(c1)cccc3)CCCN=C(N)N)C(=O)N[C@H](C(=O)O)CCCN=C(N)N)CCCCC2)N)/N)Cc1nc[nH]c1
  • InChi: 1S/C62H95N25O14S2/c63-37-12-6-23-76-61(71)87-56(99)48(64)62(18-4-1-5-19-62)103-102-31-44(55(98)84-40(57(100)101)15-9-22-75-60(69)70)86-51(94)39(14-8-21-74-59(67)68)83-52(95)41(25-33-16-17-34-10-2-3-11-35(34)24-33)85-54(97)43(27-47(90)91)81-46(89)30-78-50(93)38(13-7-20-73-58(65)66)82-53(96)42(26-36-28-72-32-79-36)80-45(88)29-77-49(37)92/h2-3,10-11,16-17,24,28,32,37-44,48H,1,4-9,12-15,18-23,25-27,29-31,63-64H2,(H,72,79)(H,77,92)(H,78,93)(H,80,88)(H,81,89)(H,82,96)(H,83,95)(H,84,98)(H,85,97)(H,86,94)(H,90,91)(H,100,101)(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H3,71,76,87,99)/t37-,38-,39-,40-,41-,42+,43-,44-,48-/m0/s1
  • InChiKey: ACLSCQPEFLUUFA-UGDACAOYSA-N  


Substructure search Similarity search

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 integrin, alpha 5 (fibronectin receptor, alpha polypeptide) References
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References
Homo sapiens integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) Starlite/ChEMBL References
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) References
Homo sapiens integrin, alpha V References
Homo sapiens integrin, beta 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis integrin alpha ps integrin, alpha V 1002 aa 908 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0132 0.0927 0.0925
Brugia malayi Histone deacetylase family protein 0.0159 0.1138 0.1138
Schistosoma mansoni histone deacetylase 4 5 0.0159 0.1138 0.2055
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0022 0.004 0.0054
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0341 0.3352
Echinococcus multilocularis dna polymerase eta 0.0019 0.0014 0.0018
Echinococcus granulosus histone deacetylase 6 0.0159 0.1138 0.1632
Echinococcus multilocularis histone deacetylase 8 0.0159 0.1138 0.1632
Loa Loa (eye worm) hypothetical protein 0.0024 0.0058 0.0056
Brugia malayi histone deacetylase 1 (HD1) 0.0159 0.1138 0.1138
Echinococcus multilocularis integrin alpha ps 0.0276 0.2084 0.299
Entamoeba histolytica hypothetical protein 0.0035 0.0145 0.0606
Schistosoma mansoni histone deacetylase 4 5 0.0159 0.1138 0.2055
Giardia lamblia hypothetical protein 0.0024 0.0058 0.0203
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0341 0.0597
Trichomonas vaginalis teneurin and N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase, putative 0.0024 0.0058 0.0203
Brugia malayi CXXC zinc finger family protein 0.0056 0.0315 0.0315
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0014 0.0018
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0495 0.3845 1
Toxoplasma gondii histone deacetylase HDAC1 0.0159 0.1138 1
Leishmania major histone deacetylase, putative 0.0159 0.1138 0.2935
Brugia malayi Histone deacetylase 1 0.0159 0.1138 0.1138
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.014 0.0988 0.5
Schistosoma mansoni cpg binding protein 0.0056 0.0315 0.055
Trypanosoma brucei histone deacetylase 1 0.0159 0.1138 0.2935
Schistosoma mansoni histone deacetylase hda2 0.0159 0.1138 0.2055
Giardia lamblia High cysteine protein 0.0024 0.0058 0.0203
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0014 0.0012
Echinococcus multilocularis integrin alpha 3 0.0472 0.3662 0.5256
Trypanosoma brucei histone deacetylase 2 0.0159 0.1138 0.2935
Trypanosoma cruzi histone deacetylase, putative 0.0159 0.1138 0.2935
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.2168 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0159 0.1138 0.522
Brugia malayi Histone deacetylase family protein 0.0159 0.1138 0.1138
Plasmodium vivax histone deacetylase 2, putative 0.0159 0.1138 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0286 0.2168 1
Toxoplasma gondii histone deacetylase HDAC4 0.0159 0.1138 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0056 0.0315 0.0313
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0119 0.0823 0.1479
Brugia malayi histone deacetylase 11 0.0159 0.1138 0.1138
Loa Loa (eye worm) hypothetical protein 0.0332 0.2538 0.2536
Echinococcus granulosus histone deacetylase 8 0.0159 0.1138 0.1632
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0341 0.0597
Echinococcus granulosus histone deacetylase 6 0.0159 0.1138 0.1632
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0341 0.2617
Echinococcus granulosus cpg binding protein 0.006 0.0341 0.0487
Echinococcus multilocularis integrin alpha ps 0.0276 0.2084 0.299
Echinococcus granulosus integrin alpha 3 0.0472 0.3662 0.5256
Onchocerca volvulus Histone deacetylase 10 homolog 0.0159 0.1138 1
Echinococcus multilocularis histone deacetylase 0.0159 0.1138 0.1632
Echinococcus multilocularis histone deacetylase 1 0.0159 0.1138 0.1632
Schistosoma mansoni cpg binding protein 0.006 0.0341 0.0597
Brugia malayi hypothetical protein 0.0035 0.0145 0.0145
Plasmodium falciparum histone deacetylase, putative 0.0159 0.1138 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0107 0.0721 0.6132
Brugia malayi EGF-like domain containing protein 0.0024 0.0058 0.0058
Trypanosoma cruzi histone deacetylase, putative 0.0159 0.1138 0.2935
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.2168 1
Trypanosoma brucei PAB1-binding protein , putative 0.0049 0.0259 0.0639
Loa Loa (eye worm) histone deacetylase 7A 0.0159 0.1138 0.1137
Loa Loa (eye worm) hypothetical protein 0.0024 0.0058 0.0056
Trypanosoma brucei histone deacetylase, putative 0.0159 0.1138 0.2935
Giardia lamblia Tenascin-like 0.0024 0.0058 0.0203
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0159 0.1138 0.522
Leishmania major histone deacetylase, putative 0.0159 0.1138 0.2935
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0184 0.1343 0.1341
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0014 0.0014
Loa Loa (eye worm) histone deacetylase 3 0.0159 0.1138 0.1137
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.014 0.0988 1
Loa Loa (eye worm) hypothetical protein 0.034 0.2597 0.2595
Schistosoma mansoni cpg binding protein 0.006 0.0341 0.0597
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.2168 1
Entamoeba histolytica hypothetical protein 0.0035 0.0145 0.0606
Echinococcus multilocularis histone deacetylase 6 0.0159 0.1138 0.1632
Giardia lamblia Neurogenic locus Notch protein precursor 0.0024 0.0058 0.0203
Schistosoma mansoni hypothetical protein 0.0022 0.004 0.0047
Echinococcus granulosus histone deacetylase 3 0.0159 0.1138 0.1632
Loa Loa (eye worm) hypothetical protein 0.0483 0.3754 0.3753
Brugia malayi hypothetical protein 0.0049 0.0259 0.0259
Echinococcus multilocularis integrin beta 2 0.0882 0.6965 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0341 0.0487
Schistosoma mansoni histone deacetylase hda2 0.0159 0.1138 0.2055
Echinococcus granulosus fibrillin 2 0.0024 0.0058 0.0081
Schistosoma mansoni integrin alpha 0.0616 0.4819 0.8784
Plasmodium vivax histone deacetylase, putative 0.0159 0.1138 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0058 0.0056
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0341 0.3352
Trichomonas vaginalis histone deacetylase, putative 0.0159 0.1138 0.522
Brugia malayi hypothetical protein 0.0184 0.1343 0.1343
Loa Loa (eye worm) hypothetical protein 0.0159 0.1138 0.1137
Trichomonas vaginalis histone deacetylase, putative 0.0159 0.1138 0.522
Giardia lamblia Histone deacetylase 0.0159 0.1138 0.522
Echinococcus granulosus integrin alpha ps 0.0132 0.0927 0.1328
Brugia malayi EGF-like domain containing protein 0.0024 0.0058 0.0058
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.2168 1
Giardia lamblia High cysteine protein 0.0024 0.0058 0.0203
Entamoeba histolytica hypothetical protein 0.0035 0.0145 0.0606
Echinococcus multilocularis integrin alpha ps 0.0132 0.0927 0.1328
Schistosoma mansoni integrin alpha-ps 0.0144 0.1019 0.1836
Giardia lamblia Tenascin-X 0.0024 0.0058 0.0203
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0145 0.0239
Brugia malayi Integrin alpha pat-2 precursor 0.0616 0.4819 0.4819
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.2168 1
Plasmodium falciparum histone deacetylase 2 0.0159 0.1138 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0058 0.0056
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0332 0.2538 0.2538
Leishmania major malonyl-coa decarboxylase-like protein 0.0495 0.3845 1
Leishmania major histone deacetylase, putative 0.0159 0.1138 0.2935
Echinococcus multilocularis histone deacetylase 6 0.0159 0.1138 0.1632
Trypanosoma cruzi histone deacetylase, putative 0.0159 0.1138 0.2935
Brugia malayi EGF-like domain containing protein 0.0024 0.0058 0.0058
Treponema pallidum fructose-bisphosphate aldolase 0.0286 0.2168 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0159 0.1138 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0259 0.0257
Schistosoma mansoni hypothetical protein 0.0132 0.0927 0.1668
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0341 0.0487
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0145 0.0205
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.014 0.0988 1
Schistosoma mansoni hypothetical protein 0.0035 0.0145 0.0239
Schistosoma mansoni histone deacetylase 0.0159 0.1138 0.2055
Giardia lamblia Tenascin precursor 0.0024 0.0058 0.0203
Trypanosoma cruzi histone deacetylase 1, putative 0.0159 0.1138 0.2935
Echinococcus multilocularis histone deacetylase 3 0.0159 0.1138 0.1632
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.2168 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0159 0.1138 0.1137
Leishmania major histone deacetylase, putative 0.0159 0.1138 0.2935
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.2168 1
Schistosoma mansoni integrin alpha-ps 0.0276 0.2084 0.3784
Entamoeba histolytica histone deacetylase, putative 0.0159 0.1138 0.522
Entamoeba histolytica hypothetical protein 0.0035 0.0145 0.0606
Loa Loa (eye worm) histone deacetylase 1 0.0159 0.1138 0.1137
Giardia lamblia Tenascin-37 0.0024 0.0058 0.0203
Echinococcus granulosus dna polymerase eta 0.0019 0.0014 0.0018
Toxoplasma gondii histone deacetylase HDAC3 0.0159 0.1138 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.1019 0.1017
Echinococcus granulosus histone deacetylase 7 0.0159 0.1138 0.1632
Loa Loa (eye worm) histone deacetylase 11 0.0159 0.1138 0.1137
Trichomonas vaginalis histone deacetylase, putative 0.0159 0.1138 0.522
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.1259 1 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0014 0.0018
Loa Loa (eye worm) hypothetical protein 0.0019 0.0014 0.0012
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0341 0.3352
Trypanosoma cruzi histone deacetylase, putative 0.0159 0.1138 0.2935
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0145 0.0205
Echinococcus granulosus histone deacetylase 0.0159 0.1138 0.1632
Loa Loa (eye worm) integrin alpha pat-2 0.0816 0.643 0.6429
Echinococcus multilocularis fibrillin 2 0.0024 0.0058 0.0081
Schistosoma mansoni histone deacetylase 0.0159 0.1138 0.2055
Brugia malayi histone deacetylase 3 (HD3) 0.0159 0.1138 0.1138
Leishmania major hypothetical protein, conserved 0.0049 0.0259 0.0639
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0159 0.1138 0.522
Echinococcus multilocularis cpg binding protein 0.006 0.0341 0.0487
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0022 0.004 0.0054
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0495 0.3845 1
Plasmodium vivax histone deacetylase, putative 0.0159 0.1138 1
Echinococcus multilocularis adam 0.0024 0.0058 0.0081
Loa Loa (eye worm) integrin beta-2 0.1196 0.9492 0.9492
Plasmodium falciparum histone deacetylase 1 0.0159 0.1138 1
Echinococcus multilocularis histone deacetylase 6 0.0159 0.1138 0.1632
Onchocerca volvulus 0.0056 0.0315 0.2379
Schistosoma mansoni integrin beta subunit 0.0698 0.5484 1
Brugia malayi Integrin beta pat-3 precursor 0.1196 0.9492 0.9492
Loa Loa (eye worm) histone deacetylase 0.0159 0.1138 0.1137
Trichomonas vaginalis histone deacetylase, putative 0.0159 0.1138 0.522
Brugia malayi Kelch motif family protein 0.0184 0.1343 0.1343
Schistosoma mansoni histone deacetylase 1 2 3 0.0159 0.1138 0.2055
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0341 0.0852
Trichomonas vaginalis histone deacetylase, putative 0.0159 0.1138 0.522
Giardia lamblia Neurogenic locus notch-like protein 0.0024 0.0058 0.0203
Trichomonas vaginalis histone deacetylase, putative 0.0159 0.1138 0.522
Loa Loa (eye worm) hypothetical protein 0.1259 1 1
Toxoplasma gondii histone deacetylase HDAC5 0.0159 0.1138 1
Trypanosoma brucei histone deacetylase 3 0.0159 0.1138 0.2935
Trypanosoma brucei histone deacetylase 4 0.0159 0.1138 0.2935
Brugia malayi EGF-like domain containing protein 0.0024 0.0058 0.0058
Echinococcus multilocularis fibrillin 1 0.0024 0.0058 0.0081
Toxoplasma gondii LsmAD domain-containing protein 0.0049 0.0259 0.186
Plasmodium vivax histone deacetylase 1, putative 0.0159 0.1138 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0259 0.0639
Echinococcus multilocularis protein jagged 2 0.0024 0.0058 0.0081
Echinococcus granulosus dna polymerase kappa 0.0019 0.0014 0.0018
Echinococcus granulosus adam 0.0024 0.0058 0.0081
Echinococcus granulosus integrin beta 2 0.0882 0.6965 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0341 0.3352
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0259 0.0639
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.2168 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.2168 1
Echinococcus multilocularis histone deacetylase 7 0.0159 0.1138 0.1632
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0495 0.3845 1
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0014 0.0018
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.2168 1
Echinococcus granulosus histone deacetylase 1 0.0159 0.1138 0.1632
Brugia malayi hypothetical protein 0.0032 0.0118 0.0118
Trypanosoma cruzi histone deacetylase, putative 0.0159 0.1138 0.2935
Trichomonas vaginalis hypothetical protein 0.0024 0.0058 0.0203
Echinococcus granulosus fibrillin 1 0.0024 0.0058 0.0081
Loa Loa (eye worm) hypothetical protein 0.0184 0.1343 0.1341
Echinococcus granulosus integrin alpha ps 0.0276 0.2084 0.299
Echinococcus granulosus histone deacetylase 6 0.0159 0.1138 0.1632
Trypanosoma cruzi histone deacetylase 1, putative 0.0159 0.1138 0.2935

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.07 uM Binding affinity against integrin alpha 2b-beta 3 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (functional) = 0.44 uM Inhibition of 10 uM ADP induced platelet aggregation in human platelet rich citrated plasma (PRP) ChEMBL. 7507165
IC50 (binding) = 7.72 uM Binding affinity against integrin alpha5-beta1 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (binding) = 10 uM Binding affinity against integrin alpha V-beta5 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7507165

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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