Detailed information for compound 1649744

Basic information

Technical information
  • TDR Targets ID: 1649744
  • Name: dimethyl 2-[(pyridin-2-ylmethylideneamino)car bamothioylamino]pentanedioate
  • MW: 338.382 | Formula: C14H18N4O4S
  • H donors: 2 H acceptors: 3 LogP: 1 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(NC(=S)N/N=C/c1ccccn1)CCC(=O)OC
  • InChi: 1S/C14H18N4O4S/c1-21-12(19)7-6-11(13(20)22-2)17-14(23)18-16-9-10-5-3-4-8-15-10/h3-5,8-9,11H,6-7H2,1-2H3,(H2,17,18,23)/b16-9+
  • InChiKey: RVCVXSUDGVTZLV-CXUHLZMHSA-N  

Network

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Synonyms

  • dimethyl 2-[(2-pyridylmethyleneamino)carbamothioylamino]pentanedioate
  • 2-[[(N'-(2-pyridylmethylene)hydrazino)-thioxomethyl]amino]pentanedioic acid dimethyl ester
  • 2-[[((N'E)-N'-(2-pyridylmethylene)hydrazino)-thioxomethyl]amino]pentanedioic acid dimethyl ester
  • 2-[(2-pyridylmethyleneamino)thiocarbamoylamino]glutaric acid dimethyl ester
  • NCI60_015602
  • NSC645624

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Toxoplasma gondii type I fatty acid synthase, putative 0.2278 0.5572 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.154 0.3745 0.4581
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.0213 0.0053
Echinococcus granulosus tm gpcr rhodopsin 0.0304 0.0681 0.5398
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.0133 0.0257 0.2041
Loa Loa (eye worm) acyl carrier protein 0.0986 0.2371 0.2536
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0133 0.0257 0.0091
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0538 0.1261 0.7899
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.2144 0.5242 0.6547
Mycobacterium tuberculosis Polyketide synthase Pks13 0.3205 0.787 1
Mycobacterium ulcerans thioesterase 0.1787 0.4356 0.5384
Echinococcus multilocularis Malonyl coenzyme A acyl carrier protein transacylase 0.0135 0.0263 0.2083
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0217 0.0464 0.0271
Brugia malayi AMP-binding enzyme family protein 0.2003 0.4892 0.4805
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.3205 0.787 1
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0659 0.1561 0.1713
Mycobacterium ulcerans acyl-CoA synthetase 0.0217 0.0464 0.0271
Echinococcus granulosus dnaJ subfamily B 0.0395 0.0907 0.7194
Leishmania major acyl carrier protein, putative 0.0217 0.0464 0.1626
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.1418 0.3441 0.4183
Schistosoma mansoni [ACP] S-malonyltransferase 0.0135 0.0263 0.1719
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1725 0.4203 0.5183
Brugia malayi AMP-binding enzyme family protein 0.0659 0.1561 0.1417
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0097 0.0167 0.1096
Mycobacterium ulcerans malonyl CoA-acyl carrier protein transacylase FabD 0.0135 0.0263 0.0007
Echinococcus granulosus acyl carrier protein mitochondrial 0.0217 0.0464 0.368
Leishmania major hypothetical protein, conserved 0.0646 0.1528 1
Brugia malayi Methyltransferase-like protein 4 0.0646 0.1528 0.1384
Loa Loa (eye worm) hypothetical protein 0.0329 0.0742 0.0662
Echinococcus multilocularis NADH dehydrogenase 0.0217 0.0464 0.368
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0538 0.1261 0.1319
Mycobacterium tuberculosis Meromycolate extension acyl carrier protein AcpM 0.0217 0.0464 0.0271
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0133 0.0257 0.0091
Mycobacterium tuberculosis Polyketide synthase Pks2 0.2079 0.5079 0.6333
Trypanosoma cruzi acyl transferase-like protein 0.0135 0.0263 0.0053
Mycobacterium ulcerans Type I modular polyketide synthase 0.2144 0.5242 0.6547
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0097 0.0167 0.1096
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0133 0.0257 0.0091
Loa Loa (eye worm) hypothetical protein 0.0133 0.0257 0.0103
Loa Loa (eye worm) hypothetical protein 0.0133 0.0257 0.0103
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.2278 0.5572 0.6981
Echinococcus multilocularis AMP dependent ligase 0.0217 0.0464 0.368
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0674 0.1597 0.1759
Plasmodium vivax acyl carrier protein, putative 0.0217 0.0464 0.2016
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0538 0.1261 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.2144 0.5242 0.5161
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.2144 0.5242 0.6547
Mycobacterium ulcerans hypothetical protein 0.0217 0.0464 0.0271
Loa Loa (eye worm) hypothetical protein 0.0329 0.0742 0.0662
Mycobacterium ulcerans polyketide synthase MbtC 0.0538 0.1261 0.1319
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0217 0.0464 0.0271
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0538 0.1261 1
Mycobacterium tuberculosis Conserved protein 0.0646 0.1528 0.1669
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.2278 0.5572 0.6981
Leishmania major hypothetical protein, conserved 0.0135 0.0263 0.0042
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0538 0.1261 0.8253
Brugia malayi ADP-specific Phosphofructokinase/Glucokinase conserved region family protein 0.0135 0.0263 0.0097
Mycobacterium tuberculosis Polyketide synthase Pks12 0.2278 0.5572 0.6981
Toxoplasma gondii acyl transferase domain-containing protein 0.0135 0.0263 0.0372
Mycobacterium ulcerans polyketide synthase 0.2278 0.5572 0.6981
Mycobacterium ulcerans Type I modular polyketide synthase 0.2144 0.5242 0.6547
Onchocerca volvulus 0.0217 0.0464 0.0349
Loa Loa (eye worm) hypothetical protein 0.3602 0.8855 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.2144 0.5242 0.6547
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.2144 0.5242 0.6547
Schistosoma mansoni [ACP] S-malonyltransferase 0.0135 0.0263 0.1719
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0217 0.0464 0.0271
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.1391 0.3375 0.6016
Trichomonas vaginalis conserved hypothetical protein 0.0646 0.1528 1
Mycobacterium tuberculosis Acyl carrier protein (ACP) MbtL 0.0217 0.0464 0.0271
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.1219 0.2948 0.3535
Toxoplasma gondii type I fatty acid synthase 0.0329 0.0742 0.1242
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.1725 0.4203 0.5183
Mycobacterium ulcerans polyketide synthase Pks9 0.1418 0.3441 0.4183
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.2278 0.5572 0.6981
Brugia malayi acyl carrier protein, mitochondrial precursor, putative 0.0217 0.0464 0.0302
Plasmodium falciparum acyl carrier protein 0.0217 0.0464 0.2016
Onchocerca volvulus Putative alcohol dehydrogenase 0.0133 0.0257 0.0128
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0304 0.0681 0.5398
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0217 0.0464 0.0271
Loa Loa (eye worm) hypothetical protein 0.0133 0.0257 0.0103
Mycobacterium leprae Probable polyketide synthase Pks1 0.2278 0.5572 0.6981
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.1084 0.2613 0.4634
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.0217 0.0464 0.0341
Schistosoma mansoni methyltransferase-related 0.0646 0.1528 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0307 0.0689 0.4269
Loa Loa (eye worm) AMP-binding enzyme family protein 0.2003 0.4892 0.5439
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0133 0.0257 0.0362
Plasmodium vivax hypothetical protein, conserved 0.0307 0.0689 0.4269
Mycobacterium ulcerans polyketide synthase Pks13 0.3205 0.787 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0867 0.2076 0.2389
Mycobacterium tuberculosis Probable acyl carrier protein AcpA (ACP) 0.0217 0.0464 0.0271
Onchocerca volvulus 0.0097 0.0167 0.0032
Treponema pallidum acyl carrier protein 0.0217 0.0464 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.3865 0.9507 1
Onchocerca volvulus 0.0133 0.0257 0.0128
Echinococcus granulosus NADH dehydrogenase 0.0217 0.0464 0.368
Mycobacterium ulcerans Type I modular polyketide synthase 0.2144 0.5242 0.6547
Trypanosoma brucei acyl transferase-like protein 0.0135 0.0263 0.0053
Mycobacterium ulcerans thioesterase TesA 0.1787 0.4356 0.5384
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0217 0.0464 0.0271
Loa Loa (eye worm) hypothetical protein 0.1201 0.2905 0.3151
Mycobacterium ulcerans fatty-acid-CoA ligase FadD9 0.0217 0.0464 0.0271
Schistosoma mansoni zinc binding dehydrogenase 0.0133 0.0257 0.1684
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.0133 0.0257 0.2041
Mycobacterium tuberculosis Hypothetical protein 0.0646 0.1528 0.1669
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0538 0.1261 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0217 0.0464 0.0271
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.1418 0.3441 0.4183
Schistosoma mansoni [ACP] S-malonyltransferase 0.0135 0.0263 0.1719
Onchocerca volvulus 0.0133 0.0257 0.0128
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.0217 0.0464 0.368
Mycobacterium ulcerans non-ribosomal peptide synthetase 0.0217 0.0464 0.0271
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.2278 0.5572 0.6981
Onchocerca volvulus 0.3732 0.9177 0.9648
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0538 0.1261 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.2144 0.5242 0.6547
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.1787 0.4356 0.5384
Echinococcus multilocularis dnaJ subfamily B 0.0395 0.0907 0.7194
Schistosoma mansoni acyl carrier protein 0.0217 0.0464 0.3037
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.2003 0.4892 0.6089
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0217 0.0464 0.0271
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0329 0.0742 0.0637
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0217 0.0464 0.0302
Schistosoma mansoni hypothetical protein 0.0395 0.0907 0.5937
Trypanosoma cruzi acyl transferase-like protein, putative 0.0135 0.0263 0.0053
Mycobacterium leprae conserved hypothetical protein 0.0217 0.0464 0.0271
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0538 0.1261 0.2183
Mycobacterium leprae Polyketide synthase Pks13 0.3205 0.787 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0329 0.0742 0.0637
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.2144 0.5242 0.6547
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.0213 0.0053
Schistosoma mansoni alcohol dehydrogenase 0.0133 0.0257 0.1684
Brugia malayi MH2 domain containing protein 0.0115 0.0213 0.0047
Echinococcus granulosus Malonyl coenzyme A acyl carrier protein transacylase 0.0135 0.0263 0.2083
Brugia malayi Alcohol dehydrogenase class III 0.0133 0.0257 0.0091
Loa Loa (eye worm) acyl carrier protein 0.0217 0.0464 0.0341
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0538 0.1261 1
Mycobacterium ulcerans acyl carrier protein 0.0217 0.0464 0.0271
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0217 0.0464 0.0271
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0524 0.1226 0.1272
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.2079 0.5079 0.6333
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0133 0.0257 0.0103
Echinococcus granulosus AMP dependent ligase 0.0217 0.0464 0.368
Mycobacterium ulcerans polyketide synthase MbtD 0.0659 0.1561 0.1713
Onchocerca volvulus 0.2003 0.4892 0.5075
Chlamydia trachomatis acyl carrier protein 0.0217 0.0464 0.2016
Brugia malayi Phosphopantetheine attachment site family protein 0.0217 0.0464 0.0302
Mycobacterium ulcerans acyl carrier protein 0.0217 0.0464 0.0271
Schistosoma mansoni hypothetical protein 0.0217 0.0464 0.3037
Mycobacterium ulcerans polyketide synthase 0.2144 0.5242 0.6547
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0329 0.0742 0.0637
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.1754 0.4273 0.5275
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0217 0.0464 0.0271
Mycobacterium ulcerans fatty acid synthase Fas 0.0674 0.1597 0.1759
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0329 0.0742 0.0637
Loa Loa (eye worm) hypothetical protein 0.0135 0.0263 0.011
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.2278 0.5572 0.6981
Entamoeba histolytica acyl-CoA synthetase, putative 0.0217 0.0464 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0217 0.0464 0.0271
Toxoplasma gondii type I fatty acid synthase, putative 0.1526 0.371 0.6624
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0538 0.1261 0.1259
Entamoeba histolytica acyl-CoA synthetase, putative 0.0217 0.0464 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0073 0.0479
Loa Loa (eye worm) fatty acid synthase 0.2116 0.5171 0.5759
Toxoplasma gondii quinone oxidoreductase, putative 0.0133 0.0257 0.0362
Loa Loa (eye worm) hypothetical protein 0.0133 0.0257 0.0103
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.1725 0.4203 0.5183
Wolbachia endosymbiont of Brugia malayi acyl carrier protein 0.0217 0.0464 0.2059
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0538 0.1261 0.1319
Wolbachia endosymbiont of Brugia malayi ACP S-malonyltransferase 0.0135 0.0263 0.0053
Trypanosoma brucei Acyl carrier protein, mitochondrial 0.0217 0.0464 0.2059
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0217 0.0464 0.0271
Mycobacterium tuberculosis Probable thioesterase TesA 0.1787 0.4356 0.5384
Trypanosoma cruzi Acyl carrier protein, mitochondrial, putative 0.0217 0.0464 0.2059
Giardia lamblia Methyltransferase like 2 0.0646 0.1528 0.5
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0217 0.0464 0.0271
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0737 0.1754 0.1966
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0538 0.1261 1
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0329 0.0742 0.0637
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0538 0.1261 1
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0538 0.1261 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.2278 0.5572 0.6981
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0538 0.1261 0.1112
Onchocerca volvulus Acyl carrier protein, mitochondrial homolog 0.0217 0.0464 0.0349
Toxoplasma gondii acyl carrier protein ACP 0.0217 0.0464 0.0737
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0674 0.1597 0.1759
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0538 0.1261 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.074 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.073 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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