Detailed information for compound 543734

Basic information

Technical information
  • TDR Targets ID: 543734
  • Name: 64685-75-2
  • MW: 1547.33 | Formula: C66H77Cl2N9O28S
  • H donors: 21 H acceptors: 22 LogP: -6.27 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 4
  • SMILES: OS(=O)(=O)O.OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)C(CC(C)C)NC)c3ccc(c(c3)c3c(O)cc(cc3[C@H](NC2=O)C(=O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@H]([C@@](C1)(C)N)O
  • InChi: 1S/C66H75Cl2N9O24.H2O4S/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;1-5(2,3)4/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);(H2,1,2,3,4)/t24-,34?,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-;/m0./s1
  • InChiKey: HABDXNKVAIZXKJ-PQQOBAMMSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Vancocin sulfate
  • Vancomycin, sulfate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium leprae Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Curated by TDR Targets References
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans cysteinyl-tRNA synthetase Get druggable targets OG5_237682 All targets in OG5_237682
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Get druggable targets OG5_237682 All targets in OG5_237682
Mycobacterium leprae Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Get druggable targets OG5_237682 All targets in OG5_237682
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 414 aa 378 aa 31.5 %
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 412 aa 353 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0152 0.0354 0.6996
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0048 0.0036 0.0188
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0145 0.0334 0.3871
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0038 0.0038
Echinococcus multilocularis sterol regulatory element binding protein 0.0086 0.0154 0.0307
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0038 0.0725
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0038 0.0038
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0048 0.0036 0.0188
Echinococcus multilocularis muscleblind protein 0.0152 0.0354 0.071
Mycobacterium ulcerans hypothetical protein 0.0048 0.0038 0.0038
Schistosoma mansoni hypothetical protein 0.0083 0.0144 0.0712
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0145 0.0334 0.3871
Treponema pallidum cysteinyl-tRNA synthetase 0.0048 0.0036 0.5
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0106 0.0214 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0201 0.0506 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.0038 0.0038
Schistosoma mansoni hypothetical protein 0.0083 0.0144 0.0712
Echinococcus multilocularis leucine aminopeptidase protein 0.0106 0.0214 0.0428
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 0.018 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0307 0.083 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 0.018 0.1809
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.0038 0.0038
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0106 0.0214 0.0177
Echinococcus multilocularis Niemann Pick C1 protein 0.0201 0.0506 0.1016
Echinococcus multilocularis protein patched 0.0086 0.0154 0.0307
Schistosoma mansoni patched 1 0.0086 0.0154 0.0759
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.3296 1 1
Toxoplasma gondii hypothetical protein 0.0049 0.0041 0.0241
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0038 0.0725
Entamoeba histolytica serine/threonine protein kinase, putative 0.0095 0.018 0.3539
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.018 1
Echinococcus multilocularis protein dispatched 1 0.0099 0.0191 0.0383
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.018 0.1962
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.018 1
Echinococcus granulosus leucine aminopeptidase protein 0.0106 0.0214 0.1058
Echinococcus multilocularis expressed conserved protein 0.0189 0.0469 0.0941
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0038 0.0038
Echinococcus granulosus expressed conserved protein 0.0189 0.0469 0.2324
Toxoplasma gondii leucyl aminopeptidase LAP 0.0106 0.0214 1
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0048 0.0036 0.0071
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.018 1
Plasmodium falciparum cysteine--tRNA ligase 0.0048 0.0036 0.17
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.018 1
Echinococcus multilocularis muscleblind protein 1 0.0152 0.0354 0.071
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0307 0.083 1
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0048 0.0036 0.0176
Plasmodium vivax cysteine--tRNA ligase, putative 0.0048 0.0036 0.17
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0038 0.0725
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0048 0.0036 0.07
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0053 0.005 0.0358
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0038 0.0725
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0048 0.0036 0.0176
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0048 0.0036 0.0718
Echinococcus granulosus cysteinyl tRNA synthetase 0.0048 0.0036 0.0176
Brugia malayi Muscleblind-like protein 0.0152 0.0354 0.699
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0038 0.0015
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0038 0.0015
Echinococcus granulosus Niemann Pick C1 protein 0.0288 0.0771 0.3826
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.018 1
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0048 0.0036 0.0188
Loa Loa (eye worm) hypothetical protein 0.0048 0.0038 0.0742
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.018 0.3552
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0038 0.0038
Echinococcus multilocularis Niemann Pick C1 protein 0.0288 0.0771 0.1549
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.0038 0.0038
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0048 0.0036 0.0036
Brugia malayi CHE-14 protein 0.0086 0.0154 0.3025
Leishmania major mitochondrial DNA polymerase beta 0.0307 0.083 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0162 0.0384 0.0384
Schistosoma mansoni kinase 0.0048 0.0037 0.0178
Schistosoma mansoni hypothetical protein 0.0083 0.0144 0.0712
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0204 0.0516 0.2557
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0145 0.0334 0.3754
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.018 1
Echinococcus granulosus microtubule associated protein 2 0.0693 0.2014 1
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0106 0.0214 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.018 1
Echinococcus multilocularis microtubule associated protein 2 0.0693 0.2014 0.4048
Loa Loa (eye worm) hypothetical protein 0.0201 0.0506 1
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0048 0.0036 0.0234
Loa Loa (eye worm) hypothetical protein 0.0048 0.0038 0.0742
Loa Loa (eye worm) hypothetical protein 0.0048 0.0036 0.0718
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0106 0.0214 0.2384
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0106 0.0214 0.2384
Plasmodium falciparum M17 leucyl aminopeptidase 0.0106 0.0214 1
Mycobacterium ulcerans hypothetical protein 0.0162 0.0384 0.0384
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0106 0.0214 0.2238
Schistosoma mansoni hypothetical protein 0.0083 0.0144 0.0712
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.018 0.3539
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0106 0.0214 0.0214
Schistosoma mansoni microtubule-associated protein tau 0.0693 0.2014 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.018 0.1962
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0307 0.083 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0038 0.0725
Giardia lamblia Kinase, PLK 0.0095 0.018 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0038 0.0015
Loa Loa (eye worm) hypothetical protein 0.0152 0.0354 0.6996
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1658 0.4974 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0201 0.0506 1
Chlamydia trachomatis cysteine--tRNA ligase 0.0048 0.0036 0.17
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0038 0.0038
Mycobacterium ulcerans leucyl aminopeptidase 0.0106 0.0214 0.0214
Loa Loa (eye worm) hypothetical protein 0.0086 0.0154 0.3039
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.0038 0.0725
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.018 0.0888
Echinococcus granulosus muscleblind protein 0.0152 0.0354 0.1755
Loa Loa (eye worm) hypothetical protein 0.0048 0.0038 0.0742
Trypanosoma brucei polo-like protein kinase 0.0095 0.018 0.1962
Echinococcus granulosus Niemann Pick C1 protein 0.0201 0.0506 0.251
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0048 0.0036 0.07
Echinococcus granulosus leucyl tRNA synthetase 0.0048 0.0036 0.0176
Chlamydia trachomatis cytosol aminopeptidase 0.0106 0.0214 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.0038 0.0038
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.018 0.036
Onchocerca volvulus 0.0048 0.0038 0.0086
Plasmodium falciparum cysteine--tRNA ligase 0.0048 0.0036 0.17
Echinococcus granulosus Protein patched homolog 1 0.0086 0.0154 0.0759
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.3296 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.0086 0.0154 0.0759
Loa Loa (eye worm) hypothetical protein 0.0106 0.0213 0.4216
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0106 0.0214 0.2384
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.018 0.0888
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0086 0.0154 0.3039
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.0154 0.8232

Activities

No activities found for this compound.

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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
response to drug (GO:0042493) increased sensitivity toward (PATO:0001549) inferred from loss-of-function mutant phenotype (ECO:0000016) Mycobacterium tuberculosis 257260  
Annotator: crowther@u.washington.edu Comment: 2007-12-26 References: 12384335
response to drug (GO:0042493) increased sensitivity toward (PATO:0001549) inferred from loss-of-function mutant phenotype (ECO:0000016) Mycobacterium tuberculosis 6539  
Annotator: crowther@u.washington.edu Comment: 2007-12-26 References: 12384335

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

54 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.