TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 907.957 | Formula: C43H48F3N9O8S
H donors: 7 H acceptors: 8 LogP: 0.62 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: OC(=O)C(F)(F)F.O=C1CN2CCN(CC2)CC(=O)Nc2ccc(C[C@H](C(=O)N[C@@H](Cc3cc(N1)ccc3)C(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc1ccccc1)cc2
InChi: 1S/C41H47N9O6S.C2HF3O2/c42-39(43)32-13-9-29(10-14-32)24-44-40(53)35-23-31-7-4-8-34(21-31)46-38(52)26-50-19-17-49(18-20-50)25-37(51)45-33-15-11-28(12-16-33)22-36(41(54)47-35)48-57(55,56)27-30-5-2-1-3-6-30;3-2(4,5)1(6)7/h1-16,21,35-36,48H,17-20,22-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54);(H,6,7)/t35-,36+;/m0./s1
InChiKey: AUCAZZWPUGEUHN-LTJSBYPUSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	kallikrein B, plasma (Fletcher factor) 1	Starlite/ChEMBL	References
Sus scrofa	Trypsin	Starlite/ChEMBL	References
Homo sapiens	protein C (inactivator of coagulation factors Va and VIIIa)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	plasminogen	Starlite/ChEMBL	References
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	glycoprotein Antigen 5	Get druggable targets OG5_136757	All targets in OG5_136757
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_136757	All targets in OG5_136757
Echinococcus multilocularis	glycoprotein Antigen 5	Get druggable targets OG5_136757	All targets in OG5_136757
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Echinococcus multilocularis	Mastin	Get druggable targets OG5_136757	All targets in OG5_136757
Echinococcus granulosus	enteropeptidase	Get druggable targets OG5_136757	All targets in OG5_136757
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Echinococcus granulosus	Mastin	Get druggable targets OG5_136757	All targets in OG5_136757
Echinococcus multilocularis	enteropeptidase	Get druggable targets OG5_136757	All targets in OG5_136757
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Schistosoma japonicum	ko:K01346 pancreatic elastase II [EC3.4.21.71], putative	Get druggable targets OG5_136757	All targets in OG5_136757
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	ko:K09637 transmembrane protease, serine 6, putative	Trypsin	231 aa	242 aa	28.9 %
Echinococcus granulosus	glycoprotein Antigen 5	Trypsin	231 aa	301 aa	23.9 %
Schistosoma mansoni	aminopeptidase PILS (M01 family)	Trypsin	231 aa	300 aa	22.3 %
Drosophila melanogaster	Jonah 65Aii	Trypsin	231 aa	235 aa	35.3 %
Drosophila melanogaster	CG31326 gene product from transcript CG31326-RA	Trypsin	231 aa	249 aa	24.1 %
Schistosoma japonicum	Enteropeptidase, putative	Trypsin	231 aa	262 aa	25.6 %
Drosophila melanogaster	CG33458 gene product from transcript CG33458-RA	Trypsin	231 aa	254 aa	28.4 %
Echinococcus granulosus	Mastin	Trypsin	231 aa	306 aa	23.9 %
Neospora caninum	ELMO/CED-12 family domain-containing protein, putative	Trypsin	231 aa	193 aa	22.8 %
Trypanosoma cruzi	hypothetical protein, conserved	Trypsin	231 aa	188 aa	23.9 %
Onchocerca volvulus		Trypsin	231 aa	212 aa	21.2 %
Drosophila melanogaster	CG31220 gene product from transcript CG31220-RB	Trypsin	231 aa	263 aa	27.8 %
Schistosoma japonicum	Transmembrane protease, serine 9, putative	Trypsin	231 aa	246 aa	21.1 %
Drosophila melanogaster	CG14990 gene product from transcript CG14990-RA	Trypsin	231 aa	238 aa	29.4 %
Drosophila melanogaster	Jonah 65Aiii	Trypsin	231 aa	241 aa	34.0 %
Drosophila melanogaster	CG6582 gene product from transcript CG6582-RA	Trypsin	231 aa	187 aa	23.5 %
Drosophila melanogaster	Jonah 66Ci	Trypsin	231 aa	234 aa	32.9 %
Schistosoma japonicum	IPR001254,Peptidase S1 and S6, chymotrypsin/Hap;IPR009003,Peptidase, trypsin-like serine and cysteine,domain-containing	Trypsin	231 aa	225 aa	23.1 %
Drosophila melanogaster	CG5909 gene product from transcript CG5909-RA	Trypsin	231 aa	256 aa	28.9 %
Drosophila melanogaster	Jonah 99Ci	Trypsin	231 aa	235 aa	31.9 %
Drosophila melanogaster	CG9997 gene product from transcript CG9997-RB	Trypsin	231 aa	194 aa	23.2 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	235 aa	25.5 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	235 aa	25.5 %
Echinococcus granulosus	enteropeptidase	Trypsin	231 aa	230 aa	28.3 %
Drosophila melanogaster	CG11313 gene product from transcript CG11313-RC	Trypsin	231 aa	255 aa	31.8 %
Schistosoma japonicum	ko:K01346 pancreatic elastase II [EC3.4.21.71], putative	Trypsin	231 aa	303 aa	24.1 %
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	Trypsin	231 aa	286 aa	25.2 %
Drosophila melanogaster	CG30288 gene product from transcript CG30288-RC	Trypsin	231 aa	245 aa	29.0 %
Echinococcus multilocularis	Mastin	Trypsin	231 aa	306 aa	24.2 %
Drosophila melanogaster	CG18420 gene product from transcript CG18420-RA	Trypsin	231 aa	239 aa	28.4 %
Drosophila melanogaster	CG34436 gene product from transcript CG34436-RA	Trypsin	231 aa	214 aa	22.0 %
Drosophila melanogaster	CG9673 gene product from transcript CG9673-RB	Trypsin	231 aa	239 aa	27.6 %
Drosophila melanogaster	CG3505 gene product from transcript CG3505-RA	Trypsin	231 aa	232 aa	30.6 %
Drosophila melanogaster	CG10405 gene product from transcript CG10405-RB	Trypsin	231 aa	242 aa	31.8 %
Echinococcus multilocularis	glycoprotein Antigen 5	Trypsin	231 aa	301 aa	22.3 %
Drosophila melanogaster	Spatzle-Processing Enzyme	Trypsin	231 aa	271 aa	29.1 %
Drosophila melanogaster	CG3916 gene product from transcript CG3916-RA	Trypsin	231 aa	245 aa	31.4 %
Drosophila melanogaster	CG32277 gene product from transcript CG32277-RA	Trypsin	231 aa	221 aa	33.5 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	201 aa	22.9 %
Loa Loa (eye worm)	hypothetical protein	Trypsin	231 aa	238 aa	21.4 %
Drosophila melanogaster	CG4815 gene product from transcript CG4815-RA	Trypsin	231 aa	212 aa	27.4 %
Drosophila melanogaster	CG17239 gene product from transcript CG17239-RB	Trypsin	231 aa	227 aa	33.5 %
Drosophila melanogaster	CG33465 gene product from transcript CG33465-RC	Trypsin	231 aa	225 aa	21.8 %
Drosophila melanogaster	CG30083 gene product from transcript CG30083-RB	Trypsin	231 aa	209 aa	29.7 %
Drosophila melanogaster	CG18180 gene product from transcript CG18180-RA	Trypsin	231 aa	233 aa	27.9 %
Drosophila melanogaster	CG4914 gene product from transcript CG4914-RA	Trypsin	231 aa	245 aa	38.8 %
Drosophila melanogaster	CG30323 gene product from transcript CG30323-RB	Trypsin	231 aa	210 aa	23.3 %
Schistosoma japonicum	Cercarial protease precursor (EC 3.4.21.-) (Cercarial elastase), putative	Trypsin	231 aa	204 aa	25.0 %
Drosophila melanogaster	CG31267 gene product from transcript CG31267-RA	Trypsin	231 aa	233 aa	32.2 %
Drosophila melanogaster	CG30287 gene product from transcript CG30287-RA	Trypsin	231 aa	249 aa	27.7 %
Drosophila melanogaster	CG9733 gene product from transcript CG9733-RB	Trypsin	231 aa	262 aa	31.3 %
Drosophila melanogaster	CG13744 gene product from transcript CG13744-RA	Trypsin	231 aa	249 aa	31.3 %
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Trypsin	231 aa	247 aa	35.2 %
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Trypsin	231 aa	302 aa	24.8 %
Onchocerca volvulus		Trypsin	231 aa	251 aa	22.7 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	237 aa	24.1 %
Echinococcus multilocularis	enteropeptidase	Trypsin	231 aa	230 aa	27.8 %
Echinococcus multilocularis	transmembrane protease serine 3	Trypsin	231 aa	233 aa	33.0 %
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	Trypsin	231 aa	286 aa	24.8 %
Echinococcus granulosus	transmembrane protease serine 3	Trypsin	231 aa	234 aa	33.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.0285	1
Leishmania major	cathepsin L-like protease	0.0131	0.0743	1
Echinococcus multilocularis	cysteine protease	0.0086	0.0285	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0086	0.0285	0.3489
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0103	0.0458	0.5946
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0086	0.0285	0.3822
Echinococcus granulosus	cathepsin l1	0.0086	0.0285	1
Plasmodium vivax	vivapain-2	0.0086	0.0285	0.5
Brugia malayi	Cathepsin L-like precursor	0.0086	0.0285	0.3822
Brugia malayi	Cathepsin L-like precursor	0.0086	0.0285	0.3822
Entamoeba histolytica	cysteine proteinase, putative	0.0086	0.0285	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0086	0.0285	1
Onchocerca volvulus	Cathepsin L homolog	0.0086	0.0285	0.3822
Echinococcus granulosus	enteropeptidase	0.0071	0.0137	0.4797
Loa Loa (eye worm)	hypothetical protein	0.0131	0.0746	1
Onchocerca volvulus		0.0086	0.0285	0.3822
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Onchocerca volvulus	Cathepsin L homolog	0.0086	0.0285	0.3822
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.0285	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0131	0.0746	0.0746
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Toxoplasma gondii	PAN domain-containing protein	0.0373	0.3186	1
Entamoeba histolytica	cysteine protease, putative	0.0086	0.0285	1
Onchocerca volvulus		0.0131	0.0746	1
Echinococcus multilocularis	cysteine protease	0.0086	0.0285	1
Loa Loa (eye worm)	ctsf protein	0.0086	0.0285	0.3822
Onchocerca volvulus	Cathepsin F homolog	0.0086	0.0285	0.3822
Trypanosoma cruzi	cysteine peptidase, putative	0.0131	0.0743	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0131	0.0743	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Trypanosoma brucei	RNA helicase, putative	0.1049	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.0285	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0086	0.0285	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0086	0.0285	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Brugia malayi	Trypsin family protein	0.0131	0.0746	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0086	0.0285	1
Plasmodium vivax	vivapain-2	0.0086	0.0285	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0086	0.0285	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0086	0.0285	1
Entamoeba histolytica	cysteine proteinase, putative	0.0086	0.0285	1
Loa Loa (eye worm)	hypothetical protein	0.0131	0.0746	1
Loa Loa (eye worm)	fibroinase	0.0086	0.0285	0.3822
Brugia malayi	Cathepsin L-like precursor	0.0086	0.0285	0.3822
Brugia malayi	Cathepsin L-like precursor	0.0086	0.0285	0.3822
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0086	0.0285	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0086	0.0285	0.0285
Leishmania major	cathepsin L-like protease	0.0131	0.0743	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0086	0.0285	0.0285
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Onchocerca volvulus		0.0106	0.0495	0.6627
Trypanosoma cruzi	cysteine peptidase, putative	0.0131	0.0743	1
Onchocerca volvulus		0.0086	0.0285	0.3822
Echinococcus granulosus	Mastin	0.0071	0.0137	0.4797
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.0285	1
Onchocerca volvulus		0.0086	0.0285	0.3822
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.0285	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0071	0.0137	0.0137
Onchocerca volvulus		0.0086	0.0285	0.3822
Loa Loa (eye worm)	cysteine protease	0.0086	0.0285	0.3822
Brugia malayi	Cathepsin L-like precursor	0.0086	0.0285	0.3822
Onchocerca volvulus		0.0086	0.0285	0.3822
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0086	0.0285	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0131	0.0746	0.0746
Leishmania major	cathepsin L-like protease	0.0131	0.0743	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.0285	1
Echinococcus granulosus	glycoprotein Antigen 5	0.0071	0.0137	0.4797
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.0285	1
Toxoplasma gondii	PAN domain-containing protein	0.0373	0.3186	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0285	0.3822
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0086	0.0285	0.3822
Brugia malayi	Cathepsin L-like precursor	0.0086	0.0285	0.3822
Trypanosoma cruzi	cysteine peptidase, putative	0.0131	0.0743	1
Brugia malayi	Papain family cysteine protease containing protein	0.0086	0.0285	0.3822
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0086	0.0285	0.5
Onchocerca volvulus		0.0086	0.0285	0.3822
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0086	0.0285	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0086	0.0285	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0086	0.0285	0.5
Onchocerca volvulus		0.0086	0.0285	0.3822
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.0285	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0086	0.0285	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 12.9 nM	Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis	ChEMBL.	23294255
Ki (binding)	= 19.4 nM	Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis	ChEMBL.	23294255
Ki (binding)	= 25 nM	Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis	ChEMBL.	23294255
Ki (binding)	= 1803 nM	Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis	ChEMBL.	23294255
Ki (binding)	= 4100 nM	Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis	ChEMBL.	23294255
Ki (binding)	= 8017 nM	Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis	ChEMBL.	23294255

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

ChEMBL: CHEMBL2315241

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1740070