Detailed information for compound 27181
Basic information
Technical information
- TDR Targets ID: 27181
- Name: disodium [3-amino-1-hydroxy-1-[hydroxy(oxido) phosphoryl]propyl]-hydroxyphosphinate
- MW: 279.033 | Formula: C3H9NNa2O7P2
-
H donors: 4
H acceptors: 7
LogP: -7.06
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: NCCC(P(=O)(O)[O-])(P(=O)(O)[O-])O.[Na+].[Na+]
- InChi: 1S/C3H11NO7P2.2Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;/q;2*+1/p-2
- InChiKey: CEYUIFJWVHOCPP-UHFFFAOYSA-L
Network
Hover on a compound node to display the structore
Synonyms
- disodium [3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxy-phosphinate
- disodium [3-azanyl-1-hydroxy-1-[hydroxy(oxidanidyl)phosphoryl]propyl]-hydroxy-phosphinate
- pamidronate
- disodium [3-amino-1-hydroxy-1-(hydroxy-oxidophosphoryl)propyl]-hydroxyphosphinate
- disodium [3-amino-1-hydroxy-1-(hydroxy-oxido-phosphoryl)propyl]-hydroxy-phosphinate
- 57248-88-1
- CGP-23339A
- IG-7913
- Pamidronate sodium
- CGP-23339AE
- AHPrBP
- (3-Amino-1-hydroxypropylidene)diphosphonic acid disodium salt
- 3-Amino-1-hydroxypropane-1,1-diphosphonic acid disodium salt
- APD
- Aminohydroxypropylidene diphosphonate disodium salt
- Aminomux
- CGP 23339 A
- CGP 23339A
- Disodium 3-amino-1-hydroxypropane-1,1-diphosphonate
- Disodium dihydrogen (3-amino-1-hydroxypropylidene)bisphosphonate
- Disodium pamidronate
- EINECS 260-647-1
- Pamidronic acid disodium salt
- Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-, disodium salt
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Trypanosoma cruzi | farnesyl pyrophosphate synthase, putative | Curated by TDR Targets | No references |
| Leishmania major | farnesyl pyrophosphate synthase | Curated by TDR Targets | References |
| Trypanosoma cruzi | farnesyl pyrophosphate synthase | Curated by TDR Targets | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Wolbachia endosymbiont of Brugia malayi | geranylgeranyl pyrophosphate synthase | 0.0094 | 0.0698 | 0.5 |
| Trichomonas vaginalis | geranylgeranyl pyrophosphate synthase, putative | 0.0372 | 0.5071 | 0.5 |
| Brugia malayi | Polyprenyl synthetase family protein | 0.0094 | 0.0698 | 0.1375 |
| Trypanosoma brucei | farnesyl pyrophosphate synthase | 0.0372 | 0.5071 | 1 |
| Trichomonas vaginalis | geranylgeranyl pyrophosphate synthase, putative | 0.0372 | 0.5071 | 0.5 |
| Trypanosoma cruzi | farnesyl pyrophosphate synthase, putative | 0.0372 | 0.5071 | 1 |
| Brugia malayi | geranylgeranyl pyrophosphate synthetase | 0.0094 | 0.0698 | 0.1375 |
| Plasmodium vivax | geranylgeranyl pyrophosphate synthase | 0.0372 | 0.5071 | 1 |
| Schistosoma mansoni | farnesyl pyrophosphate synthase | 0.0372 | 0.5071 | 0.4702 |
| Echinococcus multilocularis | farnesyl pyrophosphate synthase | 0.0372 | 0.5071 | 0.4702 |
| Mycobacterium ulcerans | geranylgeranyl pyrophosphate synthase | 0.0372 | 0.5071 | 1 |
| Leishmania major | farnesyl pyrophosphate synthase | 0.0372 | 0.5071 | 1 |
| Trypanosoma cruzi | farnesyl pyrophosphate synthase | 0.0372 | 0.5071 | 1 |
| Giardia lamblia | Farnesyl diphosphate synthase | 0.0372 | 0.5071 | 0.5 |
| Mycobacterium tuberculosis | Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) | 0.0372 | 0.5071 | 1 |
| Loa Loa (eye worm) | polyprenyl synthetase | 0.0372 | 0.5071 | 1 |
| Brugia malayi | Polyprenyl synthetase family protein | 0.0372 | 0.5071 | 1 |
| Entamoeba histolytica | geranylgeranyl pyrophosphate synthetase, putative | 0.0094 | 0.0698 | 0.5 |
| Toxoplasma gondii | polyprenyl synthetase superfamily protein | 0.0372 | 0.5071 | 1 |
| Mycobacterium ulcerans | geranylgeranyl pyrophosphate synthase | 0.0372 | 0.5071 | 1 |
| Treponema pallidum | octaprenyl-diphosphate synthase | 0.0094 | 0.0698 | 0.5 |
| Entamoeba histolytica | geranylgeranyl pyrophosphate synthase, putative | 0.0094 | 0.0698 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | geranylgeranyl pyrophosphate synthase | 0.0094 | 0.0698 | 0.5 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0685 | 1 | 1 |
| Mycobacterium leprae | PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) | 0.0094 | 0.0698 | 0.5 |
| Chlamydia trachomatis | geranylgeranyl pyrophosphate synthase | 0.0094 | 0.0698 | 0.5 |
| Echinococcus granulosus | farnesyl pyrophosphate synthase | 0.0372 | 0.5071 | 0.4702 |
| Plasmodium falciparum | geranylgeranyl pyrophosphate synthase, putative | 0.0372 | 0.5071 | 1 |
| Schistosoma mansoni | microtubule-associated protein tau | 0.0685 | 1 | 1 |
| Loa Loa (eye worm) | polyprenyl synthetase | 0.0094 | 0.0698 | 0.1375 |
| Mycobacterium tuberculosis | Possible penicillin-binding protein | 0.0234 | 0.2909 | 0.5056 |
| Trichomonas vaginalis | geranylgeranyl diphosphate synthase, putative | 0.0372 | 0.5071 | 0.5 |
| Loa Loa (eye worm) | geranylgeranyl pyrophosphate synthetase | 0.0094 | 0.0698 | 0.1375 |
| Entamoeba histolytica | bifunctional short chain isoprenyl diphosphate synthase, putative | 0.0094 | 0.0698 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 1 | Activity of the compound was determined against isopentenyl pyrophosphate (IPP) in Vgamma9 / Vdelta2 T cell | ChEMBL. | 12657258 |
| EC50 (functional) | = 2.21 uM | Mean effective concentration of compound was determined in stimulating Vgamma9 / Vdelta2 T cell | ChEMBL. | 12657258 |
| EC50 (functional) | = 8 uM | Effective concentration range of compound was determined in stimulating Vgamma9 / Vdelta2 T cell | ChEMBL. | 12657258 |
| EC50 (functional) | = 10 uM | Effective concentration range of compound was determined in stimulating Vgamma9 / Vdelta2 T cell | ChEMBL. | 12657258 |
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 time (PATO:0000716) | single cell organism (CARO:0000064) | amastigote (BTO:0000062) | host (GO:0018995) | Leishmania donovani | 22228 |
| Annotator: | aaronjr@u.washington.edu | Comment: | Drug: Bisphosphonates; Drug: 109552-15-0; Drug: (Alendronate) 129318-43-0. chemical inhibition with farnesyl pyrophosphate synthase (2.5.1.10, homologue LmjF22.1360) inhibitors leads to slow growth of Leishmania sp. in vivo (balb/c mouse lesions); Q0GKD7_LEIDO; | References: | 11850291 | |
| growth (GO:0040007) | decreased time (PATO:0000716) | single cell organism (CARO:0000064) | amastigote (BTO:0000062) | inferred from bioassay (ECO:0000094) | Leishmania donovani | 22228 |
| Annotator: | aaronjr@u.washington.edu | Comment: | Drug: Bisphosphonates; Drug: 109552-15-0; Drug: (Alendronate) 129318-43-0. chemical inhibition with farnesyl pyrophosphate synthase (2.5.1.10, homologue LmjF22.1360) inhibitors leads to slow growth of Leishmania sp. in vivo (balb/c mouse lesions); Q0GKD7_LEIDO; | References: | 11850291 | |
| growth (GO:0040007) | decreased time (PATO:0000716) | single cell organism (CARO:0000064) | amastigote (BTO:0000062) | host (GO:0018995) | Leishmania amazonensis | 22228 |
| Annotator: | aaronjr@u.washington.edu | Comment: | Drug: Bisphosphonates; Drug: 109552-15-0. chemical inhibition with farnesyl pyrophosphate synthase (2.5.1.10, homologue LmjF22.1360) inhibitors leads to slow growth of Leishmania sp. in vivo (balb/c mouse lesions); Q0GKD7_LEIDO; | References: | 12089677 | |
| growth (GO:0040007) | decreased time (PATO:0000716) | single cell organism (CARO:0000064) | amastigote (BTO:0000062) | inferred from bioassay (ECO:0000094) | Leishmania amazonensis | 22228 |
| Annotator: | aaronjr@u.washington.edu | Comment: | Drug: Bisphosphonates; Drug: 109552-15-0. chemical inhibition with farnesyl pyrophosphate synthase (2.5.1.10, homologue LmjF22.1360) inhibitors leads to slow growth of Leishmania sp. in vivo (balb/c mouse lesions); Q0GKD7_LEIDO; | References: | 12089677 | |
| growth (GO:0040007) | decreased (PATO:0000468) | amastigote (BTO:0000062) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 46630 | |
| Annotator: | millerja@u.washington.edu | Comment: | Compound structure in Scheme 1 of referenced publication | References: | 11300872 15164969 16143525 | |
| growth (GO:0040007) | decreased (PATO:0000468) | amastigote (BTO:0000062) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 51685 | |
| Annotator: | millerja@u.washington.edu | Comment: | Compound structure in Scheme 1 of referenced publication | References: | 11300872 15164969 16143525 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 46630 | ||
| Annotator: | millerja@u.washington.edu | Comment: | References: | 11435429 16143525 | ||
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 51685 | ||
| Annotator: | millerja@u.washington.edu | Comment: | References: | 11435429 16143525 | ||
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.
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.
Bibliographic References
5 literature references were collected for this gene.
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