TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 579.566 | Formula: C31H28F3N3O5
H donors: 3 H acceptors: 4 LogP: 5.71 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1ccccc1C)Nc1ccc(c(c1)OC(F)(F)F)c1cccn(c1=O)Cc1ccc(cc1)[C@@H](CC(=O)O)C
InChi: 1S/C31H28F3N3O5/c1-19-6-3-4-8-26(19)36-30(41)35-23-13-14-24(27(17-23)42-31(32,33)34)25-7-5-15-37(29(25)40)18-21-9-11-22(12-10-21)20(2)16-28(38)39/h3-15,17,20H,16,18H2,1-2H3,(H,38,39)(H2,35,36,41)/t20-/m1/s1
InChiKey: NSGJGOWVFDUULW-HXUWFJFHSA-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	integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma mansoni	integrin beta subunit	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-PS precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959

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
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.1188	0.8355	0.8355
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0137	0.0137
Plasmodium falciparum	phosphodiesterase delta, putative	0.0145	0.0857	0.5
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0145	0.0857	0.5
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0857	0.0857
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0057	0.0231	0.0231
Echinococcus granulosus	integrin beta 2	0.028	0.1832	0.1829
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0145	0.0857	0.5
Schistosoma mansoni	integrin beta subunit	0.0223	0.1419	0.1416
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0145	0.0857	0.5
Brugia malayi	Kelch motif family protein	0.0057	0.0231	0.0228
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0145	0.0857	0.0854
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0145	0.0857	0.0854
Loa Loa (eye worm)	hypothetical protein	0.0211	0.1334	0.1334
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.1043	0.7316	0.7315
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.2536	0.2534
Loa Loa (eye worm)	hypothetical protein	0.1188	0.8355	0.8355
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0145	0.0857	0.0854
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.1188	0.8355	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0041	0.0111	0.0108
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0041	0.0111	0.0111
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0145	0.0857	0.5
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0145	0.0857	0.0854
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0145	0.0857	0.0854
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0041	0.0111	0.0108
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0041	0.0111	0.0108
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0145	0.0857	0.0854
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0857	0.0857
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.1188	0.8355	0.8355
Plasmodium falciparum	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0145	0.0857	0.5
Echinococcus multilocularis	vesicular acetylcholine transporter	0.1417	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0036	0.0036
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0145	0.0857	0.0854
Trypanosoma cruzi	cAMP-specific phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Echinococcus granulosus	vesicular acetylcholine transporter	0.1417	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0041	0.0111	0.0108
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Leishmania major	cAMP-specific phosphodiesterase, putative	0.0145	0.0857	0.5
Schistosoma mansoni	camp-specific cyclic nucleotide phosphodiesterase	0.0145	0.0857	0.0854
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Schistosoma mansoni	calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase	0.0145	0.0857	0.0854
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Echinococcus granulosus	high affinity cgmp specific 3' 5' cyclic	0.0145	0.0857	0.0854
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.1043	0.7316	0.7315
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0145	0.0857	0.0854
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.1043	0.7316	0.7315
Trypanosoma cruzi	hypothetical protein, conserved	0.0145	0.0857	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0145	0.0857	0.5
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.1188	0.8355	0.8355
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0003	0.0003
Plasmodium vivax	cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.0211	0.1334	0.1331
Plasmodium vivax	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0044	0.0137	0.0134
Trypanosoma cruzi	hypothetical protein, conserved	0.0145	0.0857	0.5
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Loa Loa (eye worm)	PDE1B protein	0.0145	0.0857	0.0857
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0003	0.0003
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Schistosoma mansoni	hypothetical protein	0.003	0.0036	0.0033
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0145	0.0857	0.5
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0145	0.0857	0.0854
Plasmodium vivax	phosphodiesterase gamma, putative	0.0145	0.0857	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0145	0.0857	0.5
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0145	0.0857	0.5
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0145	0.0857	0.0854
Loa Loa (eye worm)	integrin beta-2	0.0378	0.2536	0.2536
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0145	0.0857	0.0854
Leishmania major	cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100	0.0145	0.0857	0.5
Plasmodium falciparum	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0145	0.0857	0.5
Trypanosoma brucei	cAMP phosphodiesterase A, putative	0.0145	0.0857	0.5
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0145	0.0857	0.0854
Brugia malayi	hypothetical protein	0.0057	0.0231	0.0228
Loa Loa (eye worm)	calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase	0.0145	0.0857	0.0857
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative	0.0145	0.0857	0.0854
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0145	0.0857	0.0854
Leishmania major	hypothetical protein, conserved	0.0145	0.0857	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0043	0.0127	0.0124
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0041	0.0111	0.0108
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trypanosoma brucei	cAMP-specific phosphodiesterase, putative	0.0145	0.0857	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0041	0.0111	0.0108
Echinococcus multilocularis	high affinity cgmp specific 3' 5' cyclic	0.0145	0.0857	0.0854
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0145	0.0857	0.0854
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0041	0.0111	0.0108
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.1188	0.8355	0.8355
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0044	0.0137	0.0137
Leishmania major	hypothetical protein, conserved	0.0145	0.0857	0.5
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0.0127	0.0124
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trypanosoma cruzi	cyclic nucleotide phosphodiesterase	0.0145	0.0857	0.5
Plasmodium falciparum	phosphodiesterase gamma, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Echinococcus multilocularis	high affinity cAMP specific 3',5' cyclic	0.0145	0.0857	0.0854
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0145	0.0857	0.5
Trypanosoma brucei	3', 5'-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Echinococcus granulosus	high affinity cAMP specific 3'5' cyclic	0.0145	0.0857	0.0854
Plasmodium falciparum	cGMP-specific phosphodiesterase	0.0145	0.0857	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0231	0.0231
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0145	0.0857	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0145	0.0857	0.5
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0041	0.0111	0.0108
Schistosoma mansoni	survival motor neuron protein	0.0043	0.0127	0.0124
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0145	0.0857	0.0854
Echinococcus multilocularis	integrin beta 2	0.028	0.1832	0.1829
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0145	0.0857	0.0854
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0145	0.0857	0.5
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.1417	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0044	0.0137	0.0134
Onchocerca volvulus		0.0043	0.0127	0.0124
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.1188	0.8355	1
Plasmodium vivax	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0145	0.0857	0.0854
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.1043	0.7316	0.7316
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.1417	1	1
Schistosoma mansoni	vesicular acetylcholine transporter	0.1417	1	1
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0145	0.0857	0.0854
Trypanosoma cruzi	hypothetical protein, conserved	0.0145	0.0857	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0145	0.0857	0.5
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.1188	0.8355	0.8355
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0145	0.0857	0.0854
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0145	0.0857	0.5
Brugia malayi	hypothetical protein	0.0211	0.1334	0.1331
Plasmodium falciparum	cGMP-specific phosphodiesterase	0.0145	0.0857	0.5
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0857	0.0857
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.003	0.0036	0.0033
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0145	0.0857	0.0854
Trypanosoma brucei	3', 5'-cyclic nucleotide phosphodiesterase, putative	0.0145	0.0857	0.5
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0145	0.0857	0.0854
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0003	0.0003
Echinococcus granulosus	survival motor neuron protein 1	0.0211	0.1334	0.1331

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -8.4	Inhibition of integrin alpha4beta1 receptor expressed in Jurkat J6 cells by SPA	ChEMBL.	16931004
Log Ki (binding)	= 8.4	Inhibition of integrin alpha4beta1 receptor expressed in Jurkat J6 cells by SPA	ChEMBL.	16931004

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

No external resources registered for this compound

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 413204