TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 544.641 | Formula: C31H36N4O5
H donors: 2 H acceptors: 4 LogP: 4.04 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CCCn1c2cc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)N1CCC(CC1)(O)c1ccccc1
InChi: 1S/C31H36N4O5/c1-3-16-34-26-20-25(32-28(26)29(37)35(17-4-2)30(34)38)22-10-12-24(13-11-22)40-21-27(36)33-18-14-31(39,15-19-33)23-8-6-5-7-9-23/h5-13,20,32,39H,3-4,14-19,21H2,1-2H3
InChiKey: VCHSWNYVNZOQFN-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adenosine A2a receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2b 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	lamin	0.0029	0.0571	0.0466
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0026	0.0434	0.1305
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0357	0.047
Brugia malayi	Muscleblind-like protein	0.016	0.6074	0.6074
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0022	0.028	0.0172
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0022	0.028	0.0359
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.223	0.223
Echinococcus multilocularis	lamin dm0	0.0029	0.0571	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0022	0.028	0.028
Echinococcus granulosus	ecdysone induced protein 78C	0.0022	0.028	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0022	0.028	0.028
Trypanosoma brucei	hypothetical protein, conserved	0.0026	0.0434	0.1305
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.028	0.028
Treponema pallidum	ribonuclease H (rnhA)	0.0024	0.0348	0.5
Loa Loa (eye worm)	hypothetical protein	0.016	0.6074	0.6074
Leishmania major	ribonuclease H1, putative	0.0024	0.0348	0.1942
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0477	0.5
Schistosoma mansoni	phosphoglucomutase	0.0024	0.0348	0.0457
Brugia malayi	TAR-binding protein	0.0069	0.223	0.223
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.028	0.028
Brugia malayi	PHD-finger family protein	0.0027	0.0464	0.0464
Brugia malayi	ecdysteroid receptor	0.0022	0.028	0.028
Schistosoma mansoni	hypothetical protein	0.009	0.3117	0.4442
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1264	0.1264
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.028	0.028
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.028	0.028
Echinococcus granulosus	intermediate filament protein	0.0029	0.0571	0.0466
Brugia malayi	MAP kinase sur-1	0.0055	0.1665	0.1665
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0022	0.028	0.0172
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.011	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0477	0.0477
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.028	0.028
Echinococcus granulosus	FTZ F1 alpha	0.0022	0.028	0.0172
Schistosoma mansoni	hypothetical protein	0.0052	0.1515	0.2136
Schistosoma mansoni	serine/threonine protein kinase	0.0055	0.1665	0.2351
Loa Loa (eye worm)	bromodomain containing protein	0.0019	0.0138	0.0138
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.028	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0022	0.028	0.028
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0018	0.011	0.011
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0477	0.0982
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2529	0.2529
Onchocerca volvulus		0.0029	0.0571	0.1429
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0024	0.0348	0.5
Onchocerca volvulus		0.0029	0.0571	0.1429
Schistosoma mansoni	thyroid hormone receptor	0.0159	0.6021	0.8621
Echinococcus multilocularis	jun protein	0.009	0.3126	0.305
Echinococcus multilocularis	lamin	0.0029	0.0571	0.0466
Echinococcus multilocularis	muscleblind protein	0.016	0.6074	0.6031
Brugia malayi	intermediate filament protein	0.0029	0.0571	0.0571
Schistosoma mansoni	coup transcription factor	0.0022	0.028	0.0359
Brugia malayi	Bromodomain containing protein	0.0041	0.1068	0.1068
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.028	0.028
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.1665	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0055	0.1665	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.028	0.028
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.1665	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0022	0.028	0.0359
Schistosoma mansoni	bromodomain containing protein	0.0068	0.2194	0.3113
Trypanosoma brucei	ingi protein (ORF1)	0.0026	0.0434	0.1305
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0159	0.6021	0.5976
Brugia malayi	steroid hormone receptor	0.0022	0.028	0.028
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.028	0.028
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.009	0.3126	0.305
Echinococcus granulosus	zinc finger protein	0.0021	0.0224	0.0115
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.028	0.028
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0477	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0571	0.0571
Brugia malayi	RNA binding protein	0.0069	0.223	0.223
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0022	0.028	0.0359
Brugia malayi	nuclear receptor NHR-88	0.0022	0.028	0.028
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.028	0.028
Trypanosoma cruzi	ribonuclease H1, putative	0.0024	0.0348	0.1942
Giardia lamblia	Kinase, CMGC MAPK	0.0055	0.1665	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.1515	0.1515
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0477	0.2733
Loa Loa (eye worm)	hypothetical protein	0.0022	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0022	0.028	0.028
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.223	0.3165
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0055	0.1665	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0022	0.028	0.0359
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.028	0.028
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.028	0.0172
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0571	0.0571
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1071	0.1071
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0477	0.1447
Schistosoma mansoni	lamin	0.0029	0.0571	0.0777
Brugia malayi	hypothetical protein	0.0017	0.0075	0.0075
Schistosoma mansoni	hypothetical protein	0.0182	0.6979	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0137	0.5082	0.5027
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0571	0.0571
Schistosoma mansoni	zinc finger protein	0.0021	0.0224	0.0277
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0064	0.2032	0.1944
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.028	0.0172
Loa Loa (eye worm)	PHD-finger family protein	0.0022	0.0271	0.0271
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0022	0.028	0.0172
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0477	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0022	0.028	0.0172
Schistosoma mansoni	hypothetical protein	0.0073	0.2417	0.3435
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0039	0.0961	0.086
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.011	0.0114
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.1665	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0055	0.1665	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.028	0.028
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.223	0.2143
Schistosoma mansoni	hypothetical protein	0.0182	0.6979	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.0357	0.025
Brugia malayi	RNase H family protein	0.0024	0.0348	0.0348
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0022	0.028	0.0172
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.028	0.028
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.028	0.028
Echinococcus granulosus	mitogen activated protein kinase	0.0055	0.1665	0.1572
Schistosoma mansoni	phosphoglucomutase	0.0024	0.0348	0.0457
Echinococcus granulosus	mitogen activated protein kinase 3	0.0055	0.1665	0.1572
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0055	0.1665	0.5294
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0055	0.1665	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0055	0.1665	0.1572
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0022	0.028	0.0359
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.223	0.223
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0137	0.5082	0.5027
Echinococcus multilocularis	FTZ F1 alpha	0.0022	0.028	0.0172
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.009	0.3126	0.305
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0055	0.1665	1
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.223	0.3165
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0254	1	1
Trypanosoma brucei	protein kinase, putative	0.0055	0.1665	0.5294
Loa Loa (eye worm)	MH2 domain-containing protein	0.0128	0.4722	0.4722
Brugia malayi	MH2 domain containing protein	0.0128	0.4722	0.4722
Loa Loa (eye worm)	RNA binding protein	0.0069	0.223	0.223
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.028	0.028
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.223	0.3165
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.1665	1
Trypanosoma brucei	ingi protein (ORF1)	0.0026	0.0434	0.1305
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0039	0.0961	0.086
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0022	0.028	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0088	0.3023	0.3023
Trypanosoma brucei	unspecified product	0.0026	0.0434	0.1305
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.223	0.3165
Onchocerca volvulus		0.0052	0.1515	0.6074
Loa Loa (eye worm)	hypothetical protein	0.0022	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0022	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0548	0.0548
Brugia malayi	RNase H family protein	0.0024	0.0348	0.0348
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.028	0.0172
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0055	0.1665	1
Schistosoma mansoni	survival motor neuron protein	0.0052	0.1515	0.2136
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.028	0.028
Trypanosoma brucei	ribonuclease H1	0.0024	0.0348	0.1028
Echinococcus granulosus	ribonuclease H1	0.0024	0.0348	0.0241
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0477	0.2733
Schistosoma mansoni	jun-related protein	0.0073	0.2417	0.3435
Echinococcus multilocularis	geminin	0.0182	0.6979	0.6946
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0055	0.1665	0.1572
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0022	0.028	0.0172
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.011	0.0114
Echinococcus multilocularis	muscleblind protein 1	0.016	0.6074	0.6031
Echinococcus multilocularis	survival motor neuron protein 1	0.0254	1	1
Echinococcus multilocularis	ribonuclease H1	0.0024	0.0348	0.0241
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0022	0.028	0.0172
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.011	0.0114
Leishmania major	hypothetical protein, conserved	0.0027	0.0477	0.2733
Loa Loa (eye worm)	hypothetical protein	0.016	0.6074	0.6074
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.0357	0.025
Trypanosoma cruzi	ribonuclease H1, putative	0.0024	0.0348	0.1942
Schistosoma mansoni	thyroid hormone receptor	0.0159	0.6021	0.8621
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.028	0.028
Schistosoma mansoni	lamin	0.0029	0.0571	0.0777
Echinococcus granulosus	geminin	0.0182	0.6979	0.6946
Echinococcus granulosus	tar DNA binding protein	0.0069	0.223	0.2143
Brugia malayi	hypothetical protein	0.0071	0.2314	0.2314
Brugia malayi	hypothetical protein	0.0027	0.0477	0.0477
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0055	0.1665	1
Schistosoma mansoni	hypothetical protein	0.0022	0.0271	0.0346
Brugia malayi	Bromodomain containing protein	0.008	0.2722	0.2722
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.028	0.028
Echinococcus granulosus	lamin dm0	0.0029	0.0571	0.0466
Brugia malayi	nuclear hormone receptor	0.0022	0.028	0.028
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0055	0.1665	0.1665
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.223	0.3165
Echinococcus granulosus	survival motor neuron protein 1	0.0254	1	1
Echinococcus granulosus	jun protein	0.009	0.3126	0.305
Echinococcus multilocularis	musashi	0.0029	0.0571	0.0466
Onchocerca volvulus		0.0071	0.2314	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0571	0.0571
Loa Loa (eye worm)	transcription factor SMAD2	0.0128	0.4722	0.4722
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.223	0.223
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1177	0.1177
Brugia malayi	RNase H family protein	0.0024	0.0348	0.0348
Trypanosoma brucei	RNA helicase, putative	0.009	0.3117	1
Echinococcus granulosus	muscleblind protein	0.016	0.6074	0.6031
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.028	0.028
Echinococcus multilocularis	zinc finger protein	0.0021	0.0224	0.0115
Schistosoma mansoni	hypothetical protein	0.0137	0.5082	0.7269
Echinococcus multilocularis	ecdysone induced protein 78C	0.0022	0.028	0.0172
Brugia malayi	bZIP transcription factor family protein	0.009	0.3126	0.3126
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.028	0.0359
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0064	0.2032	0.1944
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.028	0.028
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0022	0.028	0.0172
Schistosoma mansoni	nuclear hormone receptor	0.0022	0.028	0.0359
Schistosoma mansoni	RAR-like nuclear receptor	0.0022	0.028	0.0359
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0571	0.0777
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.028	0.028
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0022	0.028	0.0172
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0022	0.028	0.0359
Onchocerca volvulus	Ribonuclease H1 homolog	0.0024	0.0348	0.0334
Schistosoma mansoni	phosphoglucomutase	0.0024	0.0348	0.0457

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -7.87	Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells	ChEMBL.	18226909
Ki (binding)	= -5.94	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	18226909
Log Ki (binding)		Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	18226909
Log Ki (binding)		Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	18226909
Log Ki (binding)	0	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	18226909
Log Ki (binding)	0	Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	18226909
Log Ki (binding)	= 5.94	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	18226909
Log Ki (binding)	= 7.87	Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells	ChEMBL.	18226909
Ratio (binding)	= 85.1	Selectivity index, ratio for human adenosine A2A receptor to human adenosine A2B receptor	ChEMBL.	18226909

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: CHEMBL258809

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 513771