TDR Targets

Basic information

Technical information

TDR Targets ID: 422994
Name: (2R)-2-methyl-1-(2,2,2-trifluoroethyl)-9-(tri fluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1, 4]benzoxazin-7-one
MW: 366.258 | Formula: C15H12F6N2O2
H donors: 1 H acceptors: 1 LogP: 3.18 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1COc2c(N1CC(F)(F)F)cc1c(c2)[nH]c(=O)cc1C(F)(F)F
InChi: 1S/C15H12F6N2O2/c1-7-5-25-12-4-10-8(2-11(12)23(7)6-14(16,17)18)9(15(19,20)21)3-13(24)22-10/h2-4,7H,5-6H2,1H3,(H,22,24)/t7-/m1/s1
InChiKey: SPBFNRFRJLBCIQ-SSDOTTSWSA-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	androgen receptor	Starlite/ChEMBL	References

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	abnormal epIthelia family member	0.0078	0.3631	0.3631
Onchocerca volvulus	Bile acid receptor homolog	0.0123	0.6479	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0123	0.6479	0.5961
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.017	0.9504	0.9431
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0123	0.6479	0.5961
Loa Loa (eye worm)	hypothetical protein	0.0123	0.6479	0.6479
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0123	0.6479	0.6479
Brugia malayi	EGF-like domain containing protein	0.0078	0.3631	0.3631
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0058	0.2344	0.1218
Echinococcus granulosus	pikachurin	0.0078	0.3631	0.2694
Brugia malayi	nuclear hormone receptor	0.0123	0.6479	0.6479
Brugia malayi	conserved hypotetical protein	0.0058	0.2344	0.2344
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0123	0.6479	0.5961
Echinococcus granulosus	potassium voltage gated channel protein	0.0178	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0123	0.6479	0.6479
Schistosoma mansoni	nuclear hormone receptor	0.0058	0.2344	0.1218
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Brugia malayi	hypothetical protein	0.0058	0.2344	0.2344
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0178	1	1
Schistosoma mansoni	hypothetical protein	0.0055	0.2138	0.0982
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0123	0.6479	0.6479
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0123	0.6479	0.5961
Brugia malayi	Nuclear hormone receptor E75	0.0058	0.2344	0.2344
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0058	0.2344	0.1218
Echinococcus multilocularis	nuclear receptor nhr 48	0.0058	0.2344	0.1218
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0123	0.6479	0.6479
Echinococcus granulosus	FTZ F1 alpha	0.0123	0.6479	0.5961
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0123	0.6479	0.5961
Brugia malayi	Nuclear hormone receptor-like 1	0.0065	0.2787	0.2787
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0123	0.6479	0.6479
Brugia malayi	ecdysteroid receptor	0.0123	0.6479	0.6479
Loa Loa (eye worm)	hypothetical protein	0.0123	0.6479	0.6479
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0058	0.2344	0.1218
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0123	0.6479	0.5961
Schistosoma mansoni	retinoic acid receptor RXR	0.0123	0.6479	0.5961
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Brugia malayi	photoreceptor-specific nuclear receptor	0.0123	0.6479	0.6479
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0123	0.6479	0.6479
Brugia malayi	nuclear receptor RXR	0.0065	0.2787	0.2787
Loa Loa (eye worm)	hypothetical protein	0.0065	0.2787	0.2787
Brugia malayi	laminin alpha chain	0.0078	0.3631	0.3631
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0092	0.4484	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0058	0.2344	0.2344
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0123	0.6479	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.2787	0.2787
Brugia malayi	Nuclear hormone receptor-like 1	0.0065	0.2787	0.2787
Brugia malayi	steroid hormone receptor	0.0123	0.6479	0.6479
Brugia malayi	hypothetical protein	0.0041	0.1282	0.1282
Schistosoma mansoni	nuclear receptor	0.0058	0.2344	0.1218
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Loa Loa (eye worm)	DR-78	0.0058	0.2344	0.2344
Loa Loa (eye worm)	nuclear hormone receptor	0.0058	0.2344	0.2344
Schistosoma mansoni	thyroid hormone receptor	0.0123	0.6479	0.5961
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0123	0.6479	0.6479
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0123	0.6479	0.6479
Brugia malayi	tailless protein	0.0058	0.2344	0.2344
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0123	0.6479	0.6479
Schistosoma mansoni	slit	0.0078	0.3631	0.2694
Brugia malayi	Nuclear hormone receptor E75	0.0058	0.2344	0.2344
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0058	0.2344	0.1218
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0123	0.6479	0.5961
Echinococcus multilocularis	potassium voltage gated channel protein	0.0178	1	1
Echinococcus granulosus	slit 2 protein	0.0078	0.3631	0.2694
Loa Loa (eye worm)	hypothetical protein	0.0123	0.6479	0.6479
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Loa Loa (eye worm)	hypothetical protein	0.0065	0.2787	0.2787
Echinococcus multilocularis	FTZ F1 alpha	0.0123	0.6479	0.5961
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0123	0.6479	0.6479
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0058	0.2344	0.1218
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0123	0.6479	0.5961
Schistosoma mansoni	thyroid hormone receptor	0.0123	0.6479	0.5961
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0058	0.2344	0.1218
Brugia malayi	Thrombospondin N-terminal -like domain containing protein	0.0078	0.3631	0.3631
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0123	0.6479	0.5961
Loa Loa (eye worm)	hypothetical protein	0.0065	0.2787	0.2787
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0123	0.6479	0.5961
Echinococcus granulosus	neurogenic locus notch protein	0.0078	0.3631	0.2694
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Brugia malayi	nuclear hormone receptor	0.0058	0.2344	0.2344
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0058	0.2344	0.2344
Schistosoma mansoni	zinc finger protein	0.0058	0.2344	0.1218
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0123	0.6479	0.6479
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0065	0.2787	0.1726
Brugia malayi	ecdysone receptor	0.0058	0.2344	0.2344
Brugia malayi	laminin-like protein K08C7.3 precursor	0.0078	0.3631	0.3631
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0092	0.4484	1
Echinococcus multilocularis	slit 2 protein	0.0078	0.3631	0.2694
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Loa Loa (eye worm)	hypothetical protein	0.0123	0.6479	0.6479
Brugia malayi	nuclear receptor NHR-88	0.0123	0.6479	0.6479
Loa Loa (eye worm)	hypothetical protein	0.0123	0.6479	0.6479
Brugia malayi	nuclear hormone receptor family member odr-7	0.0058	0.2344	0.2344
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0123	0.6479	0.5961
Loa Loa (eye worm)	hypothetical protein	0.0123	0.6479	0.6479
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0123	0.6479	0.5961
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0123	0.6479	0.5961
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0058	0.2344	0.1218
Schistosoma mansoni	chondroitin sulfate proteoglycan-related	0.0078	0.3631	0.2694
Brugia malayi	Steroid receptor seven-up type 2	0.0123	0.6479	0.6479
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0065	0.2787	0.1726
Schistosoma mansoni	nuclear hormone receptor	0.0123	0.6479	0.5961
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0123	0.6479	0.5961
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0123	0.6479	0.6479
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0123	0.6479	0.5961
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0065	0.2787	0.1726
Echinococcus granulosus	thyroid hormone receptor alpha	0.0058	0.2344	0.1218
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0123	0.6479	0.6479
Loa Loa (eye worm)	hypothetical protein	0.0123	0.6479	0.6479
Echinococcus multilocularis	ecdysone induced protein 78C	0.0123	0.6479	0.5961
Schistosoma mansoni	coup transcription factor	0.0123	0.6479	0.5961
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Schistosoma mansoni	voltage-gated potassium channel	0.0178	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0123	0.6479	0.5961
Loa Loa (eye worm)	hypothetical protein	0.0065	0.2787	0.2787
Schistosoma mansoni	RAR-like nuclear receptor	0.0123	0.6479	0.5961
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0123	0.6479	0.6479
Schistosoma mansoni	nuclear hormone receptor	0.0058	0.2344	0.1218
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0058	0.2344	0.1218
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0123	0.6479	0.6479
Loa Loa (eye worm)	steroid hormone receptor	0.0123	0.6479	0.6479
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0123	0.6479	0.5961
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0123	0.6479	0.6479
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0058	0.2344	0.1218
Brugia malayi	hypothetical protein	0.0058	0.2344	0.2344
Schistosoma mansoni	cell polarity protein	0.0078	0.3631	0.2694
Brugia malayi	hypothetical protein	0.0065	0.2787	0.2787
Schistosoma mansoni	voltage-gated potassium channel	0.0178	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0078	0.3631	0.2694
Loa Loa (eye worm)	hypothetical protein	0.0078	0.3631	0.3631
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0065	0.2787	0.2787
Onchocerca volvulus	Protein ultraspiracle homolog	0.0123	0.6479	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0123	0.6479	0.5961
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0123	0.6479	0.6479
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0058	0.2344	0.1218
Loa Loa (eye worm)	hypothetical protein	0.0178	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0123	0.6479	0.5961
Brugia malayi	hypothetical protein	0.0065	0.2787	0.2787
Onchocerca volvulus		0.0123	0.6479	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.3631	0.3631
Loa Loa (eye worm)	hypothetical protein	0.0092	0.4484	0.4484
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0123	0.6479	0.6479
Brugia malayi	nuclear receptor NHR-88	0.0058	0.2344	0.2344
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0058	0.2344	0.2344
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0123	0.6479	0.6479
Loa Loa (eye worm)	hypothetical protein	0.0078	0.3631	0.3631
Brugia malayi	nuclear receptor RXR	0.0058	0.2344	0.2344
Echinococcus multilocularis	pikachurin	0.0078	0.3631	0.2694
Loa Loa (eye worm)	hypothetical protein	0.0123	0.6479	0.6479
Echinococcus granulosus	nuclear receptor nhr 48	0.0058	0.2344	0.1218
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0058	0.2344	0.2344
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0058	0.2344	0.2344
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0058	0.2344	0.1218
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0123	0.6479	0.5961
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2344	0.2344
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0123	0.6479	0.6479
Schistosoma mansoni	nuclear receptor	0.0058	0.2344	0.1218
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0123	0.6479	0.5961
Brugia malayi	nuclear receptor NHR-67	0.0058	0.2344	0.2344
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0065	0.2787	0.1726
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0123	0.6479	0.6479
Echinococcus granulosus	ecdysone induced protein 78C	0.0123	0.6479	0.5961
Schistosoma mansoni	laminin gamma-3 chain	0.0078	0.3631	0.2694
Schistosoma mansoni	nuclear receptor nhr-48	0.0058	0.2344	0.1218

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 1.1 nM	Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay	ChEMBL.	17439112
EC50 (functional)	= 1.1 nM	Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay	ChEMBL.	17703938
EC50 (functional)	= 1.1 nM	Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay	ChEMBL.	18400499
EC50 (functional)	= 1.1 nM	Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay	ChEMBL.	17439112
EC50 (functional)	= 1.1 nM	Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay	ChEMBL.	17703938
EC50 (functional)	= 1.1 nM	Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay	ChEMBL.	18400499
Efficacy (functional)	< 20 %	Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay	ChEMBL.	17703938
Efficacy (functional)	< 20 %	Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay	ChEMBL.	17703938
Efficacy (functional)	= 25 %	Effect on seminal vesicle weight in castrated male Sprague-Dawley rat at 100 mg/kg for 28 days, po relative to intact control	ChEMBL.	17439112
Efficacy (functional)	= 27 %	Effect on ventral prostate weight in castrated male Sprague-Dawley rat at 100 mg/kg for 28 days, po relative to intact control	ChEMBL.	17439112
Efficacy (functional)	= 28 %	Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay relative to dihydrotestosterone	ChEMBL.	18400499
Efficacy (functional)	= 28 %	Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay relative to dihydrotestosterone	ChEMBL.	18400499
Efficacy (functional)	= 82 %	Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay	ChEMBL.	17439112
Efficacy (functional)	= 82 %	Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay at 5 nM relative to DHT	ChEMBL.	17703938
Efficacy (functional)	= 82 %	Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay relative to dihydrotestosterone	ChEMBL.	18400499
Efficacy (functional)	= 82 %	Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay	ChEMBL.	17439112
Efficacy (functional)	= 82 %	Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay at 5 nM relative to DHT	ChEMBL.	17703938
Efficacy (functional)	= 82 %	Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay relative to dihydrotestosterone	ChEMBL.	18400499
Efficacy (functional)	= 85 %	Effect on Levator ani muscle weight in castrated male Sprague-Dawley rat at 100 mg/kg for 28 days, po relative to intact control	ChEMBL.	17439112
IC50 (functional)	= 70 nM	Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay	ChEMBL.	18400499
IC50 (functional)	= 70 nM	Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay	ChEMBL.	18400499
IC50 (functional)	> 10000 nM	Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay	ChEMBL.	17703938
IC50 (functional)	> 10000 nM	Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay	ChEMBL.	17703938
Ki (binding)	= 0.9 nM	Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells	ChEMBL.	18400499
Ki (binding)	= 0.9 nM	Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells	ChEMBL.	18400499
Ki (binding)	= 7.1 nM	Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells	ChEMBL.	17439112
Ki (binding)	= 7.1 nM	Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells	ChEMBL.	17439112
Ki (functional)	= 7.1 nM	Agonist activity at androgen receptor	ChEMBL.	19432422

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: CHEMBL224263
PubChem: 9951041

Bibliographic References

4 literature references were 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 422994