TDR Targets

Basic information

Technical information

TDR Targets ID: 427881
Name: [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]me thyl]-2-iodophenyl] sulfamate
MW: 496.282 | Formula: C16H13IN6O3S
H donors: 1 H acceptors: 5 LogP: 2.27 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(c(c1)I)OS(=O)(=O)N
InChi: 1S/C16H13IN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
InChiKey: UJWLAQADGSJAAI-UHFFFAOYSA-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

[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-iodo-phenyl] sulfamate
sulfamic acid [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-iodophenyl] ester
[4-[[(4-cyanophenyl)-(1,2,4-triazol-4-yl)amino]methyl]-2-iodo-phenyl] sulfamate
sulfamic acid [4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-iodo-phenyl] ester
[4-[[(4-cyanophenyl)-(1,2,4-triazol-4-yl)amino]methyl]-2-iodophenyl] sulfamate
sulfamic acid [4-[[(4-cyanophenyl)-(1,2,4-triazol-4-yl)amino]methyl]-2-iodophenyl] ester
sulfamic acid [4-[[(4-cyanophenyl)-(1,2,4-triazol-4-yl)amino]methyl]-2-iodo-phenyl] ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 19, subfamily A, polypeptide 1	Starlite/ChEMBL	References
Homo sapiens	steroid sulfatase (microsomal), isozyme S	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	hypothetical protein	Get druggable targets OG5_130476	All targets in OG5_130476

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	cytochrome P450, putative	cytochrome P450, family 19, subfamily A, polypeptide 1	503 aa	425 aa	18.8 %
Mycobacterium ulcerans	arylsulfatase AtsB	steroid sulfatase (microsomal), isozyme S	583 aa	470 aa	23.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.7889	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0238	0.0302
Schistosoma mansoni	nuclear receptor nhr-48	0.0023	0.0154	0.037
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.4988	0.6323
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0049	0.0939	0.2257
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0049	0.0939	0.0939
Brugia malayi	Nuclear hormone receptor-like 1	0.0026	0.0238	0.0238
Schistosoma mansoni	thyroid hormone receptor	0.0049	0.0939	0.2257
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0238	0.0302
Schistosoma mansoni	nuclear receptor	0.0023	0.0154	0.037
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0023	0.0154	0.0154
Brugia malayi	hypothetical protein	0.0023	0.0154	0.0154
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0049	0.0939	0.0939
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0023	0.0154	0.037
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.1537	0.5
Schistosoma mansoni	coup transcription factor	0.0049	0.0939	0.2257
Schistosoma mansoni	nuclear hormone receptor	0.0023	0.0154	0.037
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.1537	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0049	0.0939	0.2782
Brugia malayi	ecdysone receptor	0.0023	0.0154	0.0154
Brugia malayi	orphan nuclear receptor NR2E1	0.0023	0.0154	0.0154
Onchocerca volvulus	Protein ultraspiracle homolog	0.0049	0.0939	0.1882
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0049	0.0939	0.0939
Schistosoma mansoni	zinc finger protein	0.0023	0.0154	0.037
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.4988	0.6323
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0939	0.119
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0049	0.0939	0.2782
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0049	0.0939	0.2782
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0238	0.0302
Brugia malayi	nuclear hormone receptor	0.0049	0.0939	0.0939
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0049	0.0939	0.2257
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0049	0.0939	0.0939
Leishmania major	cathepsin L-like protease	0.0069	0.1537	1
Brugia malayi	hypothetical protein	0.0026	0.0238	0.0238
Toxoplasma gondii	cathepsin CPL	0.0018	0	0.5
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0023	0.0154	0.037
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0939	0.119
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0049	0.0939	0.2257
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0249	0.7019	0.8897
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.4988	0.6323
Entamoeba histolytica	cysteine protease, putative	0.0018	0	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0049	0.0939	0.2257
Brugia malayi	nuclear receptor NHR-88	0.0023	0.0154	0.0154
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0023	0.0154	0.037
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0049	0.0939	0.2257
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.1537	0.5
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0023	0.0154	0.0456
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0018	0	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0192	0.5286	0.6701
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0049	0.0939	0.0939
Leishmania major	cathepsin L-like protease	0.0069	0.1537	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.1537	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0939	0.119
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0278	0.7889	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0049	0.0939	0.0939
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0939	0.119
Brugia malayi	Nuclear hormone receptor E75	0.0023	0.0154	0.0154
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0049	0.0939	0.0939
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0155	0.4159	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Schistosoma mansoni	retinoic acid receptor RXR	0.0155	0.4159	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0023	0.0154	0.0195
Onchocerca volvulus		0.0023	0.0154	0.0308
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0049	0.0939	0.119
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0049	0.0939	0.119
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0023	0.0154	0.037
Echinococcus multilocularis	ecdysone induced protein 78C	0.0049	0.0939	0.2782
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0238	0.0302
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0278	0.7889	0.7889
Brugia malayi	hypothetical protein	0.0023	0.0154	0.0154
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0026	0.0238	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0026	0.0238	0.0705
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.7889	1
Schistosoma mansoni	thyroid hormone receptor	0.0049	0.0939	0.2257
Brugia malayi	photoreceptor-specific nuclear receptor	0.0049	0.0939	0.0939
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.1537	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0049	0.0939	0.0939
Brugia malayi	follicle stimulating hormone receptor	0.0249	0.7019	0.7019
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.4988	0.6323
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0	0.5
Brugia malayi	nuclear receptor RXR	0.0023	0.0154	0.0154
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0023	0.0154	0.0195
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0049	0.0939	0.2257
Brugia malayi	nuclear receptor NHR-88	0.0049	0.0939	0.0939
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0026	0.0238	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0939	0.119
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0023	0.0154	0.0308
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0939	0.119
Onchocerca volvulus	Glucosylceramidase homolog	0.0182	0.4988	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0023	0.0154	0.0154
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.1537	0.5
Brugia malayi	hypothetical protein	0.0026	0.0238	0.0238
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0049	0.0939	0.2257
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0049	0.0939	0.2782
Trypanosoma cruzi	cysteine peptidase, putative	0.0069	0.1537	1
Brugia malayi	nuclear receptor RXR	0.0026	0.0238	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0939	0.119
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0049	0.0939	0.0939
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.0154	0.0456
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0049	0.0939	0.2257
Brugia malayi	ecdysteroid receptor	0.0049	0.0939	0.0939
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0129	0.3374	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0018	0	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0049	0.0939	0.2782
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0049	0.0939	0.0939
Loa Loa (eye worm)	steroid hormone receptor	0.0049	0.0939	0.119
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0049	0.0939	0.2257
Brugia malayi	nuclear hormone receptor family member odr-7	0.0023	0.0154	0.0154
Brugia malayi	steroid hormone receptor	0.0049	0.0939	0.0939
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0939	0.119
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0023	0.0154	0.0456
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.4988	0.6323
Onchocerca volvulus		0.0049	0.0939	0.1882
Onchocerca volvulus	Bile acid receptor homolog	0.0049	0.0939	0.1882
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.7889	1
Brugia malayi	conserved hypotetical protein	0.0023	0.0154	0.0154
Onchocerca volvulus		0.0023	0.0154	0.0308
Plasmodium vivax	vivapain-2	0.0018	0	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.7889	1
Schistosoma mansoni	nuclear receptor	0.0023	0.0154	0.037
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0049	0.0939	0.2257
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0018	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.1537	0.5
Loa Loa (eye worm)	hypothetical protein	0.0147	0.3918	0.4966
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0026	0.0238	0.0572
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0049	0.0939	0.2257
Trypanosoma cruzi	cruzipain precursor, putative	0.0069	0.1537	1
Schistosoma mansoni	nuclear hormone receptor	0.0023	0.0154	0.037
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.1537	0.5
Brugia malayi	nuclear receptor NHR-67	0.0023	0.0154	0.0154
Trichomonas vaginalis	glucosylceramidase, putative	0.0192	0.5286	0.6701
Schistosoma mansoni	nuclear hormone receptor	0.0049	0.0939	0.2257
Brugia malayi	nuclear hormone receptor	0.0023	0.0154	0.0154
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.0154	0.037
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0049	0.0939	0.119
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0049	0.0939	0.119
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0023	0.0154	0.0456
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0049	0.0939	0.2257
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0049	0.0939	0.119
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Echinococcus granulosus	ecdysone induced protein 78C	0.0049	0.0939	0.2257
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.4988	0.6323
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0049	0.0939	0.2782
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0049	0.0939	0.119
Loa Loa (eye worm)	nuclear hormone receptor	0.0023	0.0154	0.0195
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0049	0.0939	0.2782
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0049	0.0939	0.2257
Brugia malayi	tailless protein	0.0023	0.0154	0.0154
Plasmodium vivax	vivapain-2	0.0018	0	0.5
Echinococcus granulosus	nuclear receptor nhr 48	0.0023	0.0154	0.037
Trypanosoma cruzi	cysteine peptidase, putative	0.0069	0.1537	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0023	0.0154	0.0308
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.4988	0.6323
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0238	0.0302
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0049	0.0939	0.2257
Echinococcus granulosus	thyroid hormone receptor alpha	0.0023	0.0154	0.037
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0026	0.0238	0.0572
Trypanosoma cruzi	cysteine peptidase, putative	0.0069	0.1537	1
Leishmania major	cathepsin L-like protease	0.0069	0.1537	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0049	0.0939	0.2257
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.1537	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0049	0.0939	0.0939
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.7889	1
Loa Loa (eye worm)	DR-78	0.0023	0.0154	0.0195
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.1537	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0049	0.0939	0.119
Brugia malayi	Steroid receptor seven-up type 2	0.0049	0.0939	0.0939
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.7889	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0023	0.0154	0.0456
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0049	0.0939	0.1882
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Brugia malayi	Nuclear hormone receptor-like 1	0.0049	0.0939	0.0939
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0063	0.1356	0.8824
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0049	0.0939	0.0939
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0049	0.0939	0.0939
Brugia malayi	Nuclear hormone receptor E75	0.0023	0.0154	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0154	0.0195
Brugia malayi	Nuclear hormone receptor-like 1	0.0026	0.0238	0.0238
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.1537	0.5
Trypanosoma cruzi	major cysteine proteinase, putative	0.0054	0.1091	0.7098
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0023	0.0154	0.037
Echinococcus multilocularis	FTZ F1 alpha	0.0049	0.0939	0.2782

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.5 nM	Inhibition of aromatase in JEG3 cell membrane	ChEMBL.	17580845
IC50 (binding)	= 1.5 nM	Inhibition of aromatase in JEG3 cell membrane	ChEMBL.	17580845
IC50 (binding)	= 190 nM	Inhibition of steroid sulfatase in JEG3 cell membrane	ChEMBL.	17580845
IC50 (binding)	= 190 nM	Inhibition of steroid sulfatase in JEG3 cell membrane	ChEMBL.	17580845

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: CHEMBL390496
PubChem: 16749017

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 427881