Detailed information for compound 915367

Basic information

Technical information
  • TDR Targets ID: 915367
  • Name: [[(3R)-4-[[3-[2-[2-[[(2R,3S,4R,5R,6R)-5-amino -6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydrox ycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl amino]-2-oxoethyl]sulfanylethylamino]-3-oxopr opyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutox y]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-ami nopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan- 2-yl]methyl hydrogen phosphate
  • MW: 1129.91 | Formula: C35H62N11O23P3S
  • H donors: 17 H acceptors: 19 LogP: -17.56 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O)N)[C@@H]([C@H]([C@@H]1O)O)N)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
  • InChi: 1S/C35H62N11O23P3S/c1-35(2,11-64-72(61,62)69-71(59,60)63-9-17-28(68-70(56,57)58)26(53)33(65-17)46-13-45-21-30(39)43-12-44-31(21)46)29(54)32(55)41-4-3-18(47)40-5-6-73-10-19(48)42-8-16-23(50)24(51)20(38)34(66-16)67-27-15(37)7-14(36)22(49)25(27)52/h12-17,20,22-29,33-34,49-54H,3-11,36-38H2,1-2H3,(H,40,47)(H,41,55)(H,42,48)(H,59,60)(H,61,62)(H2,39,43,44)(H2,56,57,58)/t14-,15+,16-,17-,20-,22+,23-,24-,25-,26-,27-,28-,29+,33-,34-/m1/s1
  • InChiKey: VBTCJIWMBHUMSG-YSFFLRGASA-N  


Substructure search Similarity search

Network

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Synonyms

  • [[(3R)-4-[[3-[2-[2-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]-3,4-dihydroxy-tetrahydropyran-2-yl]methylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • [[(3R)-4-[[3-[2-[[2-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexoxy]-3,4-dihydroxy-2-tetrahydropyranyl]methylamino]-2-oxoethyl]thio]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl hydrogen phosphate
  • [[(3R)-4-[[3-[2-[[2-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]-3,4-dihydroxy-tetrahydropyran-2-yl]methylamino]-2-keto-ethyl]thio]ethylamino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • [[(3R)-4-[[3-[2-[2-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexyl]oxy-3,4-dihydroxy-oxan-2-yl]methylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Enterococcus durans Aminoglycoside acetyltransferase 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi acetyltransferase, GNAT family protein Aminoglycoside acetyltransferase   183 aa 169 aa 21.3 %
Leishmania donovani acyl-CoA dehydrogenase, putative Aminoglycoside acetyltransferase   183 aa 171 aa 19.9 %
Leishmania infantum acyl-CoA dehydrogenase, putative Aminoglycoside acetyltransferase   183 aa 171 aa 19.9 %
Mycobacterium tuberculosis Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (ompdecase) Aminoglycoside acetyltransferase   183 aa 149 aa 23.5 %
Mycobacterium ulcerans oxidoreductase Aminoglycoside acetyltransferase   183 aa 167 aa 23.4 %
Trichomonas vaginalis conserved hypothetical protein Aminoglycoside acetyltransferase   183 aa 158 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.1618 0.3573 1
Chlamydia trachomatis sulfite reductase 0.0999 0.2053 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1618 0.3573 1
Entamoeba histolytica type A flavoprotein, putative 0.0619 0.112 0.5
Echinococcus granulosus methionine synthase reductase 0.0999 0.2053 0.5684
Brugia malayi FAD binding domain containing protein 0.1618 0.3573 0.3539
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.1618 0.3573 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.1618 0.3573 1
Brugia malayi Fibronectin type III domain containing protein 0.0261 0.0243 0.0191
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0347 0.0452 0.1135
Loa Loa (eye worm) hypothetical protein 0.0261 0.0243 0.0191
Echinococcus granulosus defective proboscis extension response 0.0261 0.0243 0.0541
Loa Loa (eye worm) hypothetical protein 0.0413 0.0616 0.0567
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0619 0.112 0.3033
Giardia lamblia Hypothetical protein 0.1434 0.3121 1
Treponema pallidum flavodoxin 0.0619 0.112 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0803 0.1572 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1618 0.3573 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0261 0.0243 0.0191
Leishmania major p450 reductase, putative 0.1618 0.3573 1
Trichomonas vaginalis sulfite reductase, putative 0.1618 0.3573 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.0243 0.0191
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0619 0.112 0.3033
Schistosoma mansoni NADPH flavin oxidoreductase 0.0815 0.1602 0.4484
Echinococcus granulosus roundabout 2 0.0413 0.0616 0.1601
Loa Loa (eye worm) hypothetical protein 0.0261 0.0243 0.0191
Echinococcus multilocularis Immunoglobulin 0.0261 0.0243 0.0541
Loa Loa (eye worm) FAD binding domain-containing protein 0.1618 0.3573 0.3539
Onchocerca volvulus 0.3878 0.9123 0.9795
Schistosoma mansoni nephrin 0.0328 0.0407 0.1139
Schistosoma mansoni cytochrome P450 reductase 0.1618 0.3573 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0619 0.112 0.3033
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.1618 0.3573 1
Plasmodium vivax flavodoxin domain containing protein 0.1434 0.3121 0.8717
Brugia malayi flavodoxin family protein 0.1618 0.3573 0.3539
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1618 0.3573 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.0243 0.0191
Trypanosoma cruzi p450 reductase, putative 0.1618 0.3573 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.1618 0.3573 1
Onchocerca volvulus Tyrosine kinase homolog 0.3955 0.9313 1
Echinococcus multilocularis roundabout 2 0.0413 0.0616 0.1601
Leishmania major hypothetical protein, conserved 0.0619 0.112 0.3033
Plasmodium vivax hypothetical protein, conserved 0.0619 0.112 0.3033
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0619 0.112 0.3033
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.1618 0.3573 1
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0261 0.0243 0.0541
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0184 0.0052 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0184 0.0052 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0619 0.112 0.5
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0184 0.0052 0.0147
Echinococcus granulosus twitchin 0.0328 0.0407 0.1007
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.1618 0.3573 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.1618 0.3573 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0999 0.2053 0.5747
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0261 0.0243 0.068
Mycobacterium tuberculosis Probable monooxygenase 0.0184 0.0052 0.5
Leishmania major cytochrome P450 reductase, putative 0.1434 0.3121 0.8717
Schistosoma mansoni diflavin oxidoreductase 0.0803 0.1572 0.4399
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0261 0.0243 0.068
Plasmodium falciparum nitric oxide synthase, putative 0.1618 0.3573 1
Mycobacterium tuberculosis Possible oxygenase 0.0184 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0347 0.0452 0.0402
Schistosoma mansoni vesicular amine transporter 0.0261 0.0243 0.068
Entamoeba histolytica type A flavoprotein, putative 0.0619 0.112 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0803 0.1572 1
Brugia malayi FAD binding domain containing protein 0.0999 0.2053 0.2011
Echinococcus granulosus Immunoglobulin 0.0261 0.0243 0.0541
Loa Loa (eye worm) TK/KIN16 protein kinase 0.4235 1 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0619 0.112 0.3033
Loa Loa (eye worm) FAD binding domain-containing protein 0.0999 0.2053 0.2011
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.1618 0.3573 1
Brugia malayi flavodoxin family protein 0.0619 0.112 0.1073
Echinococcus multilocularis Immunoglobulin 0.0261 0.0243 0.0541
Echinococcus multilocularis neuroglian 0.0328 0.0407 0.1007
Loa Loa (eye worm) flavodoxin family protein 0.0619 0.112 0.1073
Schistosoma mansoni cytochrome B5 0.0184 0.0052 0.0147
Brugia malayi hypothetical protein 0.0261 0.0243 0.0191
Loa Loa (eye worm) hypothetical protein 0.0261 0.0243 0.0191
Entamoeba histolytica type A flavoprotein, putative 0.0619 0.112 0.5
Echinococcus granulosus neuroglian 0.0328 0.0407 0.1007
Giardia lamblia Nitric oxide synthase, inducible 0.1434 0.3121 1
Echinococcus multilocularis methionine synthase reductase 0.0999 0.2053 0.5684
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0184 0.0052 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.1618 0.3573 1
Entamoeba histolytica type A flavoprotein, putative 0.0619 0.112 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1618 0.3573 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.1434 0.3121 0.8159
Loa Loa (eye worm) hypothetical protein 0.1618 0.3573 0.3539
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0619 0.112 0.3033
Loa Loa (eye worm) hypothetical protein 0.0413 0.0616 0.0567
Loa Loa (eye worm) hypothetical protein 0.0261 0.0243 0.0191
Schistosoma mansoni cell adhesion molecule 0.0347 0.0452 0.1265

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 76 nM Inhibition of Enterococcus faecium AAC(6')Ii ChEMBL. 16913716

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

No literature references available for this target.

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