Detailed information for compound 530362

Basic information

Technical information
  • TDR Targets ID: 530362
  • Name: Tacrolimus
  • MW: 822.033 | Formula: C44H71NO13
  • H donors: 4 H acceptors: 8 LogP: 4.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=CC1CC[C@H]([C@@H](C1)OC)O)C)CCCC2.O
  • InChi: 1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30?,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1
  • InChiKey: NWJQLQGQZSIBAF-HZXKVGIDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 104987-11-3
  • 109581-93-3
  • TACROLIMUS MONOHYDRATE
  • Tacrolimus [USAN]
  • Tacrolimus hydrate
  • Tsukubaenolide hydrate
  • 15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-(2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl)-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-, monohydrate, (3S-(3R*,(E(1S*,3S*,4S*)),4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*))-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative Curated by TDR Targets No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative Get druggable targets OG5_128118 All targets in OG5_128118
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 Get druggable targets OG5_128118 All targets in OG5_128118
Trypanosoma congolense macrophage infectivity potentiator, precursor, putative Get druggable targets OG5_128118 All targets in OG5_128118
Leishmania infantum FKBP-type peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128118 All targets in OG5_128118
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128118 All targets in OG5_128118
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 Get druggable targets OG5_128118 All targets in OG5_128118
Echinococcus multilocularis Get druggable targets OG5_128118 All targets in OG5_128118
Trypanosoma brucei gambiense FKBP-type peptidyl-prolyl cis-trans isomerase, putative,FKBP-type peptidylprolyl cis-trans isomerase, putative Get druggable targets OG5_128118 All targets in OG5_128118
Echinococcus granulosus FK506 binding protein 2 Get druggable targets OG5_128118 All targets in OG5_128118
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative Get druggable targets OG5_128118 All targets in OG5_128118
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128118 All targets in OG5_128118
Cryptosporidium hominis peptidyl-prolyl isomerase/macrophage infectivity potentiator Get druggable targets OG5_128118 All targets in OG5_128118
Leishmania mexicana FKBP-type peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128118 All targets in OG5_128118
Leishmania braziliensis FKBP-type peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128118 All targets in OG5_128118
Leishmania donovani FKBP-type peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128118 All targets in OG5_128118
Cryptosporidium parvum macrophage infectivity potentiator (MIP);FKBP peptidyl-prolyl cis-trans isomerase-like fold, signal peptide + ER retention motif Get druggable targets OG5_128118 All targets in OG5_128118
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128118 All targets in OG5_128118
Neospora caninum FKBP-type peptidyl-prolyl cis-trans isomerase FklB, related Get druggable targets OG5_128118 All targets in OG5_128118
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative macrophage infectivity potentiator, precursor, putative 196 aa 187 aa 37.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species

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
growth (GO:0040007) decreased (PATO:0000468) trypomastigote (BTO:0001398) inferred from in vitro culture assay (ECO:0000182) Trypanosoma cruzi 32570  
Annotator: millerja@u.washington.edu Comment: References: 7540135

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

45 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.