Detailed information for compound 544762

Basic information

Technical information
  • TDR Targets ID: 544762
  • Name: BQ 3020
  • MW: 1934.26 | Formula: C93H136N20O23S
  • H donors: 23 H acceptors: 24 LogP: 2.28 Rotable bonds: 76
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)NCC(=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[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C)[C@H](CC)C)CC(=O)O)CC(C)C)Cc1[nH]cnc1)C)Cc1ccccc1)Cc1ccc(cc1)O)C(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CCSC)CC(=O)O
  • InChi: 1S/C93H136N20O23S/c1-15-51(9)77(91(133)110-72(93(135)136)40-58-44-96-62-27-21-20-26-61(58)62)113-92(134)78(52(10)16-2)112-89(131)71(43-75(119)120)108-85(127)66(37-49(5)6)105-87(129)69(41-59-45-95-47-98-59)104-79(121)54(12)100-83(125)67(38-56-24-18-17-19-25-56)106-86(128)68(39-57-29-31-60(115)32-30-57)109-90(132)76(50(7)8)111-80(122)53(11)99-73(116)46-97-81(123)63(28-22-23-34-94)102-88(130)70(42-74(117)118)107-82(124)64(33-35-137-14)103-84(126)65(36-48(3)4)101-55(13)114/h17-21,24-27,29-32,44-45,47-54,63-72,76-78,96,115H,15-16,22-23,28,33-43,46,94H2,1-14H3,(H,95,98)(H,97,123)(H,99,116)(H,100,125)(H,101,114)(H,102,130)(H,103,126)(H,104,121)(H,105,129)(H,106,128)(H,107,124)(H,108,127)(H,109,132)(H,110,133)(H,111,122)(H,112,131)(H,113,134)(H,117,118)(H,119,120)(H,135,136)/t51-,52-,53-,54-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,76-,77-,78-/m0/s1
  • InChiKey: NUAGCEFLVCODRQ-KETPNHLCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 143113-45-5
  • BQ-3020
  • Endothelin 1 (pig reduced), 1-de-L-cysteine-2-de-L-serine-3-de-L-cysteine-4-de-L-serine-5-de-L-serine-6-(N-acetyl-L-leucine)-11-L-alanine-15-L-alanine-
  • N-Acetyl-leu-met-asp-lys-glu-ala-val-tyr-phe-ala-his-leu-asp-ile-ile-trp

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
Echinococcus granulosus tar DNA binding protein 0.0128 0.361 0.361
Leishmania major cytochrome p450-like protein 0.0018 0.0148 0.1072
Echinococcus multilocularis zinc finger protein 0.002 0.0216 0.0216
Echinococcus granulosus GPCR family 2 0.0015 0.0059 0.0059
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0049 0.1115 0.2973
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.111 0.1505
Echinococcus multilocularis tar DNA binding protein 0.0128 0.361 0.361
Loa Loa (eye worm) hypothetical protein 0.0049 0.1115 0.1568
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0153 0.0215
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0018 0.0148 0.1072
Echinococcus multilocularis tumor protein p63 0.0329 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0059 0.0059
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.0133 0.0133
Brugia malayi Inositol-1 0.0037 0.0754 0.1001
Echinococcus granulosus zinc finger protein 0.002 0.0216 0.0216
Schistosoma mansoni hypothetical protein 0.0018 0.0148 0.0251
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0047 0.0066
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0049 0.1115 0.2973
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.0133 0.0133
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0433 0.5273
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0062 0.1535 0.1535
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0554 0.6697
Schistosoma mansoni lamin 0.0028 0.0459 0.1127
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.063 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0754 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0554 0.1394
Echinococcus multilocularis GPCR, family 2 0.0015 0.0059 0.0059
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0059 0.0059
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0059 0.0083
Leishmania major cytochrome p450-like protein 0.0018 0.0148 0.1072
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0133 0.0209
Brugia malayi Cytochrome P450 family protein 0.0057 0.139 0.1901
Schistosoma mansoni zinc finger protein 0.0016 0.0075 0.0046
Schistosoma mansoni cytochrome P450 0.0018 0.0148 0.0251
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0133 0.0209
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0754 0.5
Loa Loa (eye worm) cytochrome P450 0.0018 0.0148 0.0208
Loa Loa (eye worm) hypothetical protein 0.0028 0.0443 0.0623
Schistosoma mansoni inositol monophosphatase 0.0037 0.0754 0.1957
Brugia malayi intermediate filament protein 0.0028 0.0459 0.0583
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0459 0.0583
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0049 0.1115 0.1115
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0238 0.7111 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.361 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.111 0.1562
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.1098 0.2927
Brugia malayi Cytochrome P450 family protein 0.0018 0.0148 0.0143
Loa Loa (eye worm) TAR-binding protein 0.0128 0.361 0.5077
Schistosoma mansoni zinc finger protein 0.002 0.0216 0.0442
Onchocerca volvulus 0.0031 0.0554 0.0137
Brugia malayi Pre-SET motif family protein 0.0031 0.0554 0.0717
Onchocerca volvulus 0.0246 0.7363 1
Schistosoma mansoni hypothetical protein 0.0016 0.0075 0.0046
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0313 0.0313
Brugia malayi Cytochrome P450 family protein 0.0027 0.0433 0.0546
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0754 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.361 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1098 0.1545
Brugia malayi Pre-SET motif family protein 0.0216 0.6417 0.9018
Echinococcus granulosus lamin dm0 0.0028 0.0459 0.0459
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0554 0.0554
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0059 0.0059
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0754 0.5
Loa Loa (eye worm) inositol-1 0.0037 0.0754 0.106
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.361 0.5045
Schistosoma mansoni hypothetical protein 0.0021 0.0251 0.054
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0518 0.0518
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0062 0.1535 0.1535
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.361 0.5077
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.3458 0.4863
Loa Loa (eye worm) hypothetical protein 0.0073 0.1898 0.2669
Echinococcus granulosus histone lysine methyltransferase setb 0.0049 0.1115 0.1115
Trypanosoma brucei cytochrome P450, putative 0.0027 0.0433 0.5273
Echinococcus multilocularis 0.0018 0.0148 0.0148
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0027 0.0433 0.4706
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0624 0.0816
Echinococcus granulosus intermediate filament protein 0.0028 0.0459 0.0459
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0018 0.0148 0.1072
Loa Loa (eye worm) hypothetical protein 0.0015 0.0059 0.0083
Echinococcus multilocularis musashi 0.0028 0.0459 0.0459
Brugia malayi PHD-finger family protein 0.0026 0.0391 0.0487
Echinococcus granulosus cytochrome P450 2K1 0.0018 0.0148 0.0148
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0313 0.0717
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0754 0.0754
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0754 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0313 0.0313
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0459 0.0645
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0433 0.5273
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.111 0.1562
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0018 0.0148 0.1072
Onchocerca volvulus 0.0048 0.1098 0.0926
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0059 0.0059
Echinococcus multilocularis lamin dm0 0.0028 0.0459 0.0459
Brugia malayi TAR-binding protein 0.0128 0.361 0.5045
Brugia malayi follicle stimulating hormone receptor 0.0238 0.7111 1
Brugia malayi Bromodomain containing protein 0.004 0.0832 0.1111
Schistosoma mansoni lamin 0.0028 0.0459 0.1127
Brugia malayi Cytochrome P450 family protein 0.0027 0.0433 0.0546
Loa Loa (eye worm) hypothetical protein 0.0044 0.0975 0.1371
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.063 1
Leishmania major cytochrome p450-like protein 0.0027 0.0433 0.5273
Schistosoma mansoni intermediate filament proteins 0.0028 0.0459 0.1127
Echinococcus multilocularis lamin 0.0028 0.0459 0.0459
Schistosoma mansoni hypothetical protein 0.0033 0.0624 0.1591
Loa Loa (eye worm) hypothetical protein 0.0042 0.0912 0.1282
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0754 0.0754
Loa Loa (eye worm) CYP4Cod1 0.0027 0.0433 0.0609
Brugia malayi RNA binding protein 0.0128 0.361 0.5045
Brugia malayi cytochrome P450 0.0018 0.0148 0.0143
Loa Loa (eye worm) cytochrome P450 family protein 0.0057 0.139 0.1955
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0018 0.0148 0.1072
Loa Loa (eye worm) hypothetical protein 0.004 0.0834 0.1173
Schistosoma mansoni inositol monophosphatase 0.0037 0.0754 0.1957
Schistosoma mansoni bromodomain containing protein 0.0066 0.1653 0.449
Brugia malayi Bromodomain containing protein 0.0078 0.2039 0.2819
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0554 0.1394
Loa Loa (eye worm) RNA binding protein 0.0128 0.361 0.5077
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.111 0.1505
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0754 0.0754
Plasmodium vivax SET domain protein, putative 0.0031 0.0554 0.5
Schistosoma mansoni tar DNA-binding protein 0.0128 0.361 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0059 0.0016
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.3458 0.4863
Loa Loa (eye worm) hypothetical protein 0.0028 0.0459 0.0645
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0018 0.0148 0.1072
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0251 0.0352
Echinococcus granulosus lamin 0.0028 0.0459 0.0459
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0754 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0754 1
Trichomonas vaginalis set domain proteins, putative 0.0246 0.7363 1
Brugia malayi MH2 domain containing protein 0.0123 0.3458 0.4829
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0216 0.6417 0.9024
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0754 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0433 0.0609
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0459 0.0645
Schistosoma mansoni tar DNA-binding protein 0.0128 0.361 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.361 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0433 0.0609
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0059 0.0016
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0754 0.0754
Loa Loa (eye worm) hypothetical protein 0.0033 0.0624 0.0877

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:

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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