Detailed information for compound 54019

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 733.743 | Formula: C44H56BN3O6
  • H donors: 2 H acceptors: 3 LogP: 8.75 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCC(B1O[C@H]2[C@](O1)(C)C1CC(C2)C1(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1
  • InChi: 1S/C44H56BN3O6/c1-5-6-10-25-37(45-53-36-28-33-27-35(43(33,2)3)44(36,4)54-45)46-40(49)34-24-17-26-48(34)41(50)39(47-42(51)52-29-30-18-11-7-12-19-30)38(31-20-13-8-14-21-31)32-22-15-9-16-23-32/h7-9,11-16,18-23,33-39H,5-6,10,17,24-29H2,1-4H3,(H,46,49)(H,47,51)/t33?,34-,35?,36+,37?,39-,44-/m0/s1
  • InChiKey: QPBFLOWZPFHTHE-ADVKVLRRSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor X Starlite/ChEMBL References
Bos taurus Alpha-chymotrypsin Starlite/ChEMBL References
Homo sapiens plasminogen Starlite/ChEMBL References
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References
Homo sapiens cathepsin G Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Bos taurus Trypsin I Starlite/ChEMBL References
Sus scrofa Elastase 2A Starlite/ChEMBL References
Homo sapiens kallikrein 1 Starlite/ChEMBL References
Homo sapiens plasminogen activator, urokinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster CG14990 gene product from transcript CG14990-RA Alpha-chymotrypsin   245 aa 245 aa 29.0 %
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family Alpha-chymotrypsin   245 aa 300 aa 27.3 %
Echinococcus granulosus Mastin Alpha-chymotrypsin   245 aa 302 aa 26.2 %
Drosophila melanogaster Trypsin 29F Alpha-chymotrypsin   245 aa 238 aa 38.2 %
Drosophila melanogaster CG18180 gene product from transcript CG18180-RA Alpha-chymotrypsin   245 aa 232 aa 31.0 %
Drosophila melanogaster CG13744 gene product from transcript CG13744-RA Alpha-chymotrypsin   245 aa 265 aa 34.0 %
Drosophila melanogaster CG11313 gene product from transcript CG11313-RC Alpha-chymotrypsin   245 aa 255 aa 29.0 %
Drosophila melanogaster CG30288 gene product from transcript CG30288-RC Alpha-chymotrypsin   245 aa 236 aa 30.1 %
Schistosoma japonicum ko:K09637 transmembrane protease, serine 6, putative Alpha-chymotrypsin   245 aa 240 aa 30.4 %
Drosophila melanogaster CG31220 gene product from transcript CG31220-RB Alpha-chymotrypsin   245 aa 268 aa 23.9 %
Schistosoma mansoni cercarial elastase (S01 family) Alpha-chymotrypsin   245 aa 213 aa 26.8 %
Schistosoma mansoni cercarial elastase (S01 family) Alpha-chymotrypsin   245 aa 237 aa 24.5 %
Schistosoma japonicum Enteropeptidase, putative Alpha-chymotrypsin   245 aa 268 aa 23.9 %
Drosophila melanogaster CG17239 gene product from transcript CG17239-RB Alpha-chymotrypsin   245 aa 225 aa 32.9 %
Drosophila melanogaster Jonah 65Aiii Alpha-chymotrypsin   245 aa 232 aa 32.8 %
Drosophila melanogaster CG18420 gene product from transcript CG18420-RA Alpha-chymotrypsin   245 aa 233 aa 26.2 %
Drosophila melanogaster CG30083 gene product from transcript CG30083-RB Alpha-chymotrypsin   245 aa 246 aa 29.7 %
Brugia malayi Trypsin family protein Alpha-chymotrypsin   245 aa 256 aa 21.5 %
Schistosoma mansoni cercarial elastase (S01 family) cathepsin G 255 aa 209 aa 25.8 %
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Alpha-chymotrypsin   245 aa 239 aa 33.5 %
Onchocerca volvulus Alpha-chymotrypsin   245 aa 251 aa 22.3 %
Drosophila melanogaster CG30323 gene product from transcript CG30323-RB Alpha-chymotrypsin   245 aa 218 aa 21.6 %
Onchocerca volvulus Alpha-chymotrypsin   245 aa 250 aa 25.2 %
Drosophila melanogaster Jonah 99Ci Alpha-chymotrypsin   245 aa 234 aa 29.5 %
Onchocerca volvulus Elastase 2A   269 aa 242 aa 23.6 %
Drosophila melanogaster CG9733 gene product from transcript CG9733-RB Alpha-chymotrypsin   245 aa 261 aa 29.1 %
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Alpha-chymotrypsin   245 aa 225 aa 32.4 %
Drosophila melanogaster CG30287 gene product from transcript CG30287-RA Alpha-chymotrypsin   245 aa 247 aa 32.0 %
Echinococcus granulosus transmembrane protease serine 3 Alpha-chymotrypsin   245 aa 270 aa 31.9 %
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) Alpha-chymotrypsin   245 aa 300 aa 27.7 %
Drosophila melanogaster CG4815 gene product from transcript CG4815-RA Alpha-chymotrypsin   245 aa 216 aa 24.1 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Alpha-chymotrypsin   245 aa 300 aa 25.7 %
Onchocerca volvulus Alpha-chymotrypsin   245 aa 237 aa 23.6 %
Drosophila melanogaster CG34436 gene product from transcript CG34436-RA Alpha-chymotrypsin   245 aa 244 aa 24.6 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Alpha-chymotrypsin   245 aa 239 aa 36.8 %
Mycobacterium tuberculosis Membrane-associated serine protease Trypsin I   246 aa 203 aa 20.7 %
Echinococcus granulosus glycoprotein Antigen 5 Alpha-chymotrypsin   245 aa 297 aa 22.2 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Alpha-chymotrypsin   245 aa 247 aa 31.6 %
Schistosoma japonicum Transmembrane protease, serine 9, putative Alpha-chymotrypsin   245 aa 231 aa 22.5 %
Brugia malayi Trypsin family protein kallikrein 1 262 aa 247 aa 22.7 %
Drosophila melanogaster CG10405 gene product from transcript CG10405-RB Alpha-chymotrypsin   245 aa 237 aa 31.6 %
Drosophila melanogaster CG32277 gene product from transcript CG32277-RA Alpha-chymotrypsin   245 aa 237 aa 27.0 %
Drosophila melanogaster CG33465 gene product from transcript CG33465-RC Alpha-chymotrypsin   245 aa 221 aa 19.0 %
Drosophila melanogaster CG31267 gene product from transcript CG31267-RA Alpha-chymotrypsin   245 aa 235 aa 31.5 %
Drosophila melanogaster CG3916 gene product from transcript CG3916-RA Alpha-chymotrypsin   245 aa 235 aa 35.3 %
Drosophila melanogaster CG5909 gene product from transcript CG5909-RA Alpha-chymotrypsin   245 aa 259 aa 29.3 %
Echinococcus granulosus enteropeptidase Alpha-chymotrypsin   245 aa 279 aa 26.5 %
Drosophila melanogaster Jonah 65Aii Alpha-chymotrypsin   245 aa 234 aa 31.2 %
Loa Loa (eye worm) hypothetical protein Alpha-chymotrypsin   245 aa 287 aa 21.6 %
Drosophila melanogaster CG3505 gene product from transcript CG3505-RA Alpha-chymotrypsin   245 aa 252 aa 28.2 %
Echinococcus multilocularis glycoprotein Antigen 5 Alpha-chymotrypsin   245 aa 296 aa 23.0 %
Drosophila melanogaster CG31326 gene product from transcript CG31326-RA Alpha-chymotrypsin   245 aa 270 aa 25.9 %
Brugia malayi Trypsin family protein Alpha-chymotrypsin   245 aa 245 aa 24.5 %
Drosophila melanogaster Jonah 66Ci Alpha-chymotrypsin   245 aa 231 aa 31.6 %
Onchocerca volvulus Alpha-chymotrypsin   245 aa 240 aa 27.5 %
Echinococcus multilocularis Mastin Alpha-chymotrypsin   245 aa 302 aa 26.2 %
Echinococcus granulosus Mastin plasminogen activator, urokinase 414 aa 340 aa 24.4 %
Drosophila melanogaster CG9673 gene product from transcript CG9673-RB Alpha-chymotrypsin   245 aa 243 aa 25.9 %
Schistosoma japonicum Cercarial protease precursor (EC 3.4.21.-) (Cercarial elastase), putative Alpha-chymotrypsin   245 aa 220 aa 20.9 %
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Alpha-chymotrypsin   245 aa 314 aa 24.5 %
Brugia malayi hypothetical protein Elastase 2A   269 aa 234 aa 23.5 %
Loa Loa (eye worm) hypothetical protein Alpha-chymotrypsin   245 aa 252 aa 21.8 %
Drosophila melanogaster CG33458 gene product from transcript CG33458-RA Alpha-chymotrypsin   245 aa 255 aa 27.1 %
Drosophila melanogaster Spatzle-Processing Enzyme Alpha-chymotrypsin   245 aa 275 aa 29.1 %
Drosophila melanogaster CG4914 gene product from transcript CG4914-RA Alpha-chymotrypsin   245 aa 238 aa 34.9 %
Schistosoma mansoni aminopeptidase PILS (M01 family) Alpha-chymotrypsin   245 aa 300 aa 23.3 %
Drosophila melanogaster betaTrypsin Alpha-chymotrypsin   245 aa 239 aa 40.6 %
Brugia malayi Trypsin family protein Alpha-chymotrypsin   245 aa 249 aa 25.7 %
Echinococcus multilocularis enteropeptidase Alpha-chymotrypsin   245 aa 279 aa 27.2 %
Echinococcus multilocularis transmembrane protease serine 3 Alpha-chymotrypsin   245 aa 266 aa 32.7 %
Schistosoma mansoni cercarial elastase (S01 family) Alpha-chymotrypsin   245 aa 213 aa 26.8 %
Neospora caninum glycine cleavage T-protein domain containing protein, putative Trypsin I   246 aa 203 aa 21.7 %
Schistosoma mansoni cercarial elastase (S01 family) Alpha-chymotrypsin   245 aa 218 aa 22.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 1 1
Echinococcus granulosus thymidylate synthase 0.013 0.5288 0.9452
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0133 0.5595 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0133 0.5595 0.7165
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0133 0.5595 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0133 0.5595 0.7165
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0133 0.5595 0.7165
Onchocerca volvulus Bile acid receptor homolog 0.0133 0.5595 0.6673
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0133 0.5595 0.7165
Brugia malayi Kringle domain containing protein 0.0083 0.1155 0.1479
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0133 0.5595 0.6673
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0133 0.5595 0.7165
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.5288 0.6772
Echinococcus multilocularis ecdysone induced protein 78C 0.0133 0.5595 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0133 0.5595 1
Echinococcus granulosus FTZ F1 alpha 0.0133 0.5595 1
Schistosoma mansoni thyroid hormone receptor 0.0133 0.5595 0.7165
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0133 0.5595 0.7165
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0133 0.5595 0.7165
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0133 0.5595 0.7165
Loa Loa (eye worm) hypothetical protein 0.0158 0.7809 1
Brugia malayi Protein kinase domain containing protein 0.0083 0.1155 0.1479
Echinococcus multilocularis thyroid hormone receptor alpha 0.0133 0.5595 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0133 0.5595 0.7165
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0133 0.5595 0.7165
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 1 1
Brugia malayi Trypsin family protein 0.0158 0.7809 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.5288 0.5
Onchocerca volvulus 0.0133 0.5595 0.6673
Echinococcus multilocularis thymidylate synthase 0.013 0.5288 0.9452
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0133 0.5595 0.7165
Loa Loa (eye worm) hypothetical protein 0.0083 0.1155 0.1479
Brugia malayi thymidylate synthase 0.013 0.5288 0.6772
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0133 0.5595 0.7165
Loa Loa (eye worm) hypothetical protein 0.0133 0.5595 0.7165
Schistosoma mansoni thyroid hormone receptor 0.0133 0.5595 0.7165
Schistosoma mansoni hypothetical protein 0.0083 0.1155 0.1479
Schistosoma mansoni nuclear hormone receptor 0.0133 0.5595 0.7165
Loa Loa (eye worm) steroid hormone receptor 0.0133 0.5595 0.7165
Loa Loa (eye worm) hypothetical protein 0.0133 0.5595 0.7165
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0133 0.5595 0.7165
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0133 0.5595 1
Brugia malayi nuclear receptor NHR-88 0.0133 0.5595 0.7165
Brugia malayi ecdysteroid receptor 0.0133 0.5595 0.7165
Echinococcus granulosus tissue type plasminogen activator 0.0083 0.1155 0.2064
Schistosoma mansoni coup transcription factor 0.0133 0.5595 0.7165
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 1 1
Onchocerca volvulus 0.0158 0.7809 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0133 0.5595 0.7165
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0133 0.5595 0.7165
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.5288 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0133 0.5595 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0133 0.5595 0.7165
Loa Loa (eye worm) hypothetical protein 0.0133 0.5595 0.7165
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0133 0.5595 0.7165
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0133 0.5595 0.7165
Brugia malayi steroid hormone receptor 0.0133 0.5595 0.7165
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0133 0.5595 0.7165
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0133 0.5595 0.7165
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0133 0.5595 0.7165
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0133 0.5595 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.5595 0.7165
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0133 0.5595 0.7165
Loa Loa (eye worm) hypothetical protein 0.0133 0.5595 0.7165
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0133 0.5595 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0133 0.5595 0.6673
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0133 0.5595 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0133 0.5595 0.7165
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0133 0.5595 0.7165
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0133 0.5595 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.5595 0.7165
Mycobacterium ulcerans thymidylate synthase 0.013 0.5288 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0133 0.5595 1
Schistosoma mansoni RAR-like nuclear receptor 0.0133 0.5595 0.7165
Schistosoma mansoni steroid hormone receptor ad4bp 0.0133 0.5595 0.7165
Onchocerca volvulus 0.0106 0.3207 0.3084
Echinococcus multilocularis tissue type plasminogen activator 0.0083 0.1155 0.2064
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0133 0.5595 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.5595 0.7165
Loa Loa (eye worm) TK/ROR protein kinase 0.0083 0.1155 0.1479
Brugia malayi Nuclear hormone receptor-like 1 0.0133 0.5595 0.7165
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0133 0.5595 0.7165
Loa Loa (eye worm) thymidylate synthase 0.013 0.5288 0.6772
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0133 0.5595 1
Onchocerca volvulus 0.013 0.5288 0.6212
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0158 0.7809 1
Schistosoma mansoni retinoic acid receptor RXR 0.0133 0.5595 0.7165
Brugia malayi photoreceptor-specific nuclear receptor 0.0133 0.5595 0.7165
Brugia malayi Steroid receptor seven-up type 2 0.0133 0.5595 0.7165
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0133 0.5595 1
Brugia malayi nuclear hormone receptor 0.0133 0.5595 0.7165
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0133 0.5595 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0133 0.5595 0.7165
Loa Loa (eye worm) hypothetical protein 0.0158 0.7809 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0133 0.5595 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0158 0.7809 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0133 0.5595 0.7165

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.027 nM Binding affinity against gamma thrombin ChEMBL. 7739010
Ki (binding) = 0.027 nM Binding affinity against gamma thrombin ChEMBL. 7739010
Ki (binding) = 0.042 nM Binding affinity against alpha thrombin ChEMBL. 7739010
Ki (binding) = 0.042 nM Binding affinity against alpha thrombin ChEMBL. 7739010
Ki (binding) = 0.45 nM Binding affinity against Trypsin ChEMBL. 7739010
Ki (binding) = 0.45 nM Binding affinity against Trypsin ChEMBL. 7739010
Ki (binding) = 1.2 nM Binding affinity against Chymotrypsin ChEMBL. 7739010
Ki (binding) = 1.2 nM Binding affinity against Chymotrypsin ChEMBL. 7739010
Ki (binding) = 13 nM Binding affinity against Coagulation factor X ChEMBL. 7739010
Ki (binding) = 13 nM Binding affinity against Coagulation factor X ChEMBL. 7739010
Ki (binding) = 14.3 nM Binding affinity against cathepsin G ChEMBL. 7739010
Ki (binding) = 14.3 nM Binding affinity against cathepsin G ChEMBL. 7739010
Ki (binding) = 24 nM Binding affinity against plasmin ChEMBL. 7739010
Ki (binding) = 24 nM Binding affinity against plasmin ChEMBL. 7739010
Ki (binding) = 33.1 nM Binding affinity of the compound towards porcine pancreatic elastase ChEMBL. 7739010
Ki (binding) = 33.1 nM Binding affinity of the compound towards porcine pancreatic elastase ChEMBL. 7739010
Ki (binding) = 42 nM Binding affinity against thrombin ChEMBL. 7739010
Ki (binding) = 42 nM Binding affinity against thrombin ChEMBL. 7739010
Ki (binding) = 53 nM Binding affinity against protein Ca ChEMBL. 7739010
Ki (binding) = 160 nM Binding affinity against kallikrein ChEMBL. 7739010
Ki (binding) = 160 nM Binding affinity against kallikrein ChEMBL. 7739010
Ki (binding) = 540 nM Binding affinity against Urokinase plasminogen activator ChEMBL. 7739010
Ki (binding) = 540 nM Binding affinity against Urokinase plasminogen activator ChEMBL. 7739010

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

1 literature reference was collected for this gene.

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