Detailed information for compound 548323

Basic information

Technical information
  • TDR Targets ID: 548323
  • Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(2-aminoac etyl)amino]-3-sulfanyl-propanoyl]amino]-3-sul fanyl-propanoyl]amino]-3-hydroxy-propanoyl]am ino]-4-[(2S)-2-[[(1S)-1-[[(1R)-2-[[(1S)-2-[[( 1S)-2-[[(1S)-1-[[(1R)-2-amino-2-oxo-1-(sulfan ylmethyl)ethyl]carbamoyl]-4-guanidino-butyl]a mino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]ami no]-1-methyl-2-oxo-ethyl]amino]-2-oxo-1-(sulf anylmethyl)ethyl]carbamoyl]-4-guanidino-butyl ]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic ac id
  • MW: 1355.59 | Formula: C52H82N20O15S4
  • H donors: 19 H acceptors: 15 LogP: -8.69 Rotable bonds: 52
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CS)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)C)CS)CCCNC(=N)N)CC(=O)O)CO)CS)CS
  • InChi: 1S/C52H82N20O15S4/c1-24(41(78)66-30(15-25-18-61-27-8-3-2-7-26(25)27)44(81)64-28(9-4-12-59-51(55)56)42(79)69-33(20-88)40(54)77)62-46(83)35(22-90)70-43(80)29(10-5-13-60-52(57)58)65-49(86)37-11-6-14-72(37)50(87)31(16-39(75)76)67-45(82)32(19-73)68-48(85)36(23-91)71-47(84)34(21-89)63-38(74)17-53/h2-3,7-8,18,24,28-37,61,73,88-91H,4-6,9-17,19-23,53H2,1H3,(H2,54,77)(H,62,83)(H,63,74)(H,64,81)(H,65,86)(H,66,78)(H,67,82)(H,68,85)(H,69,79)(H,70,80)(H,71,84)(H,75,76)(H4,55,56,59)(H4,57,58,60)/t24-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
  • InChiKey: IFMXNBRHEQLZMI-VAYQAVKTSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S)-4-[(2S)-2-[[[(1S)-1-[[[(1R)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[[(1R)-2-amino-1-(mercaptomethyl)-2-oxoethyl]amino]-oxomethyl]-4-guanidinobutyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxoethyl]amino]-1-methyl-2-oxoethyl]amino]-1-(mercaptomethyl)-2-oxoethyl]amino]-oxomethyl]-4-guanidinobutyl]amino]-oxomethyl]-1-pyrrolidinyl]-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(2-amino-1-oxoethyl)amino]-3-mercapto-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-oxobutanoic acid
  • (3S)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-(2-azanylethanoylamino)-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-azanyl-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxo-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxo-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid
  • (3S)-4-[(2S)-2-[[(1S)-1-[[(1R)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidino]-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-(glycylamino)-3-mercapto-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butyric acid
  • (3S)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
  • alpha-conotoxin ImI
  • (3S)-4-[(2S)-2-[[(1S)-1-[[(1R)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-(glycylamino)-3-mercapto-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butyric acid
  • (3S)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-(2-aminoethanoylamino)-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxo-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxo-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid
  • 156467-85-5
  • L-Cysteinamide, glycyl-L-cysteinyl-L-cysteinyl-L-seryl-L-alpha-aspartyl-L-prolyl-L-arginyl-L-cysteinyl-L-alanyl-L-tryptophyl-L-arginyl-, cyclic (2-8),(3-12)-bis(disulfide)
  • alpha-Ctx-imi
  • Gly-cys-cys-ser-asp-pro-arg-cys-ala-trp-arg-cys-NH2
  • Glycyl-cysteinyl-cysteinyl-seryl-asparginyl-prolyl-arginyl-cysteinyl-alanyl-tryptophyl-arginyl-cysteinamide

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
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0019 0 0.5
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0019 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0019 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.6965 0.6965
Plasmodium vivax replication factor C subunit 1, putative 0.0019 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0062 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0019 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0019 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.6965 0.6965
Trichomonas vaginalis conserved hypothetical protein 0.0019 0 0.5
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0019 0 0.5
Entamoeba histolytica hypothetical protein 0.0019 0 0.5
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0019 0 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0019 0 0.5
Toxoplasma gondii ATPase, AAA family protein 0.0019 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0019 0 0.5
Trypanosoma cruzi FHA domain containing protein, putative 0.0019 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.6965 0.6965
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.6965 0.6965
Trypanosoma cruzi hypothetical protein, conserved 0.0019 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0062 1 1
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0019 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Echinococcus granulosus tar DNA binding protein 0.0062 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.6965 0.6965
Treponema pallidum DNA ligase (lig) 0.0019 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0019 0 0.5
Trichomonas vaginalis replication factor C large subunit, putative 0.0019 0 0.5
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0019 0 0.5
Chlamydia trachomatis DNA ligase 0.0019 0 0.5
Onchocerca volvulus 0.0019 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0062 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.6965 0.6965
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.6965 0.6965
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0019 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Brugia malayi TAR-binding protein 0.0062 1 1
Plasmodium falciparum replication factor C subunit 1, putative 0.0019 0 0.5
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0019 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 1 1
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0019 0 0.5
Giardia lamblia Replication factor C, subunit 1 0.0019 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0062 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.6965 0.6965
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.6965 0.6965
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 68 % Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-evoked ion current at 2.5 uM treated 3 mins prior to acetylcholine challenge measured after 2 to 4 days by two-electrode voltage clamp method ChEMBL. 19125616

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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