TDR Targets

Basic information

Technical information

TDR Targets ID: 28239
Name: N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl ]-1-methylpyrrole-2-carboxamide
MW: 342.435 | Formula: C19H26N4O2
H donors: 1 H acceptors: 1 LogP: 1.87 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1N1CCN(CC1)CCNC(=O)c1cccn1C
InChi: 1S/C19H26N4O2/c1-21-10-5-7-17(21)19(24)20-9-11-22-12-14-23(15-13-22)16-6-3-4-8-18(16)25-2/h3-8,10H,9,11-15H2,1-2H3,(H,20,24)
InChiKey: UQDFPTKPHQUEMX-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

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-pyrrole-2-carboxamide
N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-1-methyl-2-pyrrolecarboxamide
N-[2-[4-(2-methoxyphenyl)piperazino]ethyl]-1-methyl-pyrrole-2-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adrenoceptor alpha 1B		References
Rattus norvegicus	Serotonin 1a (5-HT1a) receptor	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1A	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1D		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	TYRA-2 protein	Serotonin 1a (5-HT1a) receptor	422 aa	491 aa	27.3 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Serotonin 1a (5-HT1a) receptor	422 aa	383 aa	30.5 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Serotonin 1a (5-HT1a) receptor	422 aa	452 aa	21.0 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Serotonin 1a (5-HT1a) receptor	422 aa	444 aa	29.3 %
Echinococcus multilocularis	neuropeptides capa receptor	Serotonin 1a (5-HT1a) receptor	422 aa	430 aa	20.0 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	390 aa	33.6 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Serotonin 1a (5-HT1a) receptor	422 aa	448 aa	29.7 %
Schistosoma japonicum	Octopamine receptor 1, putative	Serotonin 1a (5-HT1a) receptor	422 aa	424 aa	24.3 %
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	Serotonin 1a (5-HT1a) receptor	422 aa	350 aa	20.6 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	407 aa	23.3 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Serotonin 1a (5-HT1a) receptor	422 aa	392 aa	20.7 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	426 aa	29.6 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Serotonin 1a (5-HT1a) receptor	422 aa	417 aa	21.1 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	23.6 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	436 aa	23.9 %
Schistosoma mansoni	amine GPCR	Serotonin 1a (5-HT1a) receptor	422 aa	440 aa	31.6 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Serotonin 1a (5-HT1a) receptor	422 aa	477 aa	24.3 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	23.4 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Serotonin 1a (5-HT1a) receptor	422 aa	410 aa	27.8 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Serotonin 1a (5-HT1a) receptor	422 aa	339 aa	23.0 %
Echinococcus granulosus	orexin receptor type 2	Serotonin 1a (5-HT1a) receptor	422 aa	369 aa	22.0 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	24.3 %
Loa Loa (eye worm)	hypothetical protein	Serotonin 1a (5-HT1a) receptor	422 aa	388 aa	26.5 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	433 aa	22.4 %
Echinococcus multilocularis	orexin receptor type 2	Serotonin 1a (5-HT1a) receptor	422 aa	369 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	beta tubulin	0.0262	0.47	1
Leishmania major	beta tubulin	0.0262	0.47	1
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Echinococcus granulosus	tubulin alpha chain	0.0189	0.2126	0.4125
Echinococcus multilocularis	tubulin alpha 3 chain	0.0189	0.2126	0.4125
Giardia lamblia	Beta tubulin	0.0262	0.47	1
Echinococcus multilocularis	hypothetical protein	0.0189	0.2126	0.4125
Trypanosoma brucei	beta tubulin	0.0262	0.47	1
Leishmania major	beta tubulin	0.0262	0.47	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0262	0.47	1
Plasmodium falciparum	alpha tubulin 2	0.0189	0.2126	0.4125
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0262	0.47	1
Brugia malayi	tubulin alpha chain - mouse	0.0189	0.2126	0.4125
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Trichomonas vaginalis	tubulin beta chain, putative	0.0189	0.2126	0.4523
Leishmania major	beta tubulin	0.0262	0.47	1
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Trypanosoma cruzi	alpha tubulin, putative	0.0189	0.2126	0.4125
Loa Loa (eye worm)	hypothetical protein	0.0189	0.2126	0.4523
Echinococcus multilocularis	tubulin subunit beta	0.0262	0.47	1
Leishmania major	beta tubulin	0.0262	0.47	1
Leishmania major	beta tubulin	0.0262	0.47	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1039	0.2209
Loa Loa (eye worm)	tubulin beta-2A chain	0.0262	0.47	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0138	0.0318	0.0677
Plasmodium vivax	tubulin alpha chain, putative	0.0189	0.2126	0.4125
Echinococcus multilocularis	tubulin alpha chain	0.0189	0.2126	0.4125
Entamoeba histolytica	tubulin family protein	0.0262	0.47	1
Giardia lamblia	Alpha-tubulin	0.0189	0.2126	0.4125
Loa Loa (eye worm)	tubulin beta-1 chain	0.0262	0.47	1
Giardia lamblia	Alpha-tubulin	0.0189	0.2126	0.4125
Leishmania major	beta tubulin	0.0262	0.47	1
Trypanosoma brucei	beta tubulin	0.0262	0.47	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0262	0.47	1
Plasmodium falciparum	tubulin beta chain	0.0262	0.47	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0262	0.47	1
Trypanosoma cruzi	beta tubulin, putative	0.0262	0.47	1
Schistosoma mansoni	tubulin subunit alpha	0.0189	0.2126	0.1867
Echinococcus granulosus	beta tubulin	0.0262	0.47	1
Giardia lamblia	Beta tubulin	0.0262	0.47	1
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0189	0.2126	0.4523
Brugia malayi	Tubulin beta-1 chain	0.0262	0.47	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0262	0.47	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0189	0.2126	0.4523
Echinococcus granulosus	Tubulin alpha 1 chain	0.0189	0.2126	0.4125
Loa Loa (eye worm)	beta-tubulin	0.0262	0.47	1
Trypanosoma brucei	alpha tubulin	0.0189	0.2126	0.4125
Leishmania major	beta tubulin	0.0262	0.47	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0262	0.47	1
Loa Loa (eye worm)	BEN-1 protein	0.0262	0.47	1
Brugia malayi	beta-tubulin, identical	0.0262	0.47	1
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Trichomonas vaginalis	tubulin gamma chain, putative	0.0138	0.0318	0.0677
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0189	0.2126	0.4523
Toxoplasma gondii	alpha tubulin TUBA1	0.0189	0.2126	0.4125
Trichomonas vaginalis	tubulin, putative	0.0262	0.47	1
Echinococcus granulosus	beta tubulin	0.0262	0.47	1
Leishmania major	beta tubulin	0.0262	0.47	1
Echinococcus granulosus	tubulin alpha chain	0.0189	0.2126	0.4125
Plasmodium vivax	tubulin beta chain, putative	0.0262	0.47	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0189	0.2126	0.4125
Echinococcus multilocularis	serotonin receptor	0.0159	0.1039	0.1643
Echinococcus multilocularis	Tubulin beta 2C chain	0.0262	0.47	1
Schistosoma mansoni	tubulin subunit beta	0.0262	0.47	0.4526
Loa Loa (eye worm)	tubulin alpha chain	0.0189	0.2126	0.4523
Echinococcus granulosus	tubulin alpha 3 chain	0.0189	0.2126	0.4125
Loa Loa (eye worm)	tubulin alpha chain	0.0189	0.2126	0.4523
Echinococcus multilocularis	tubulin alpha chain	0.0189	0.2126	0.4125
Trypanosoma brucei	beta tubulin	0.0262	0.47	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0262	0.47	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0262	0.47	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0138	0.0318	0.0677
Echinococcus granulosus	alpha tubulin	0.0189	0.2126	0.4125
Echinococcus multilocularis	tubulin subunit TubB	0.0189	0.2126	0.4125
Echinococcus multilocularis	tubulin alpha chain	0.0189	0.2126	0.4125
Echinococcus granulosus	Tubulin alpha 1 chain	0.0189	0.2126	0.4125
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0262	0.47	1
Brugia malayi	Tubulin alpha-2 chain	0.0189	0.2126	0.4125
Plasmodium vivax	tubulin alpha chain, putative	0.0189	0.2126	0.4125
Trichomonas vaginalis	tubulin beta chain, putative	0.0189	0.2126	0.4523
Echinococcus granulosus	tubulin alpha chain	0.0189	0.2126	0.4125
Echinococcus multilocularis	tubulin alpha 1C chain	0.0189	0.2126	0.4125
Echinococcus granulosus	tubulin beta 1 chain	0.0262	0.47	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0189	0.2126	0.4125
Trypanosoma brucei	alpha tubulin	0.0189	0.2126	0.4125
Echinococcus multilocularis	Tubulin beta 2C chain	0.0262	0.47	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0189	0.2126	0.4523
Echinococcus granulosus	tubulin alpha 1C chain	0.0189	0.2126	0.4125
Leishmania major	beta tubulin	0.0262	0.47	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0262	0.47	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0189	0.2126	0.4523
Loa Loa (eye worm)	tubulin gamma chain	0.0138	0.0318	0.0677
Brugia malayi	tubulin alpha-2 chain	0.0189	0.2126	0.4125
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0189	0.2126	0.4125
Leishmania major	beta tubulin	0.0262	0.47	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0262	0.47	1
Echinococcus granulosus	tubulin subunit TubB	0.0189	0.2126	0.4125
Echinococcus granulosus	tubulin alpha chain	0.0189	0.2126	0.4125
Loa Loa (eye worm)	tubulin beta chain	0.0262	0.47	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0262	0.47	1
Schistosoma mansoni	tubulin subunit alpha	0.0189	0.2126	0.1867
Entamoeba histolytica	tubulin family protein	0.0262	0.47	1
Leishmania major	beta tubulin	0.0262	0.47	1
Schistosoma mansoni	tubulin subunit beta	0.0262	0.47	0.4526
Echinococcus multilocularis	beta tubulin	0.0262	0.47	1
Schistosoma mansoni	alpha tubulin	0.0189	0.2126	0.1867
Leishmania major	beta tubulin	0.0262	0.47	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0189	0.2126	0.4125
Loa Loa (eye worm)	BEN-1 protein	0.0262	0.47	1
Leishmania major	beta tubulin	0.0262	0.47	1
Echinococcus multilocularis	serotonin receptor	0.0159	0.1039	0.1643
Brugia malayi	Tubulin alpha-2 chain	0.0189	0.2126	0.4125
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0189	0.2126	0.4125
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Loa Loa (eye worm)	alpha-tubulin	0.0189	0.2126	0.4523
Schistosoma mansoni	alpha tubulin	0.0189	0.2126	0.1867
Schistosoma mansoni	tubulin subunit beta	0.0262	0.47	0.4526
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1039	0.2209
Plasmodium falciparum	alpha tubulin 1	0.0189	0.2126	0.4125
Leishmania major	beta tubulin	0.0262	0.47	1
Schistosoma mansoni	tubulin subunit alpha	0.0189	0.2126	0.1867
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Echinococcus multilocularis	peroxisome assembly protein 26	0.0189	0.2126	0.4125
Schistosoma mansoni	tubulin subunit beta	0.0262	0.47	0.4526
Schistosoma mansoni	alpha tubulin	0.0189	0.2126	0.1867
Echinococcus granulosus	biogenic amine 5HT receptor	0.0159	0.1039	0.1643
Echinococcus multilocularis	tubulin alpha chain	0.0189	0.2126	0.4125
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0189	0.2126	0.4523
Trypanosoma brucei	alpha tubulin	0.0189	0.2126	0.4125
Echinococcus granulosus	Tubulin beta 2C chain	0.0262	0.47	1
Leishmania major	beta tubulin	0.0262	0.47	1
Schistosoma mansoni	tubulin subunit beta	0.0262	0.47	0.4526
Trichomonas vaginalis	tubulin beta chain, putative	0.0189	0.2126	0.4523
Echinococcus granulosus	tubulin alpha chain	0.0189	0.2126	0.4125
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0189	0.2126	0.4125
Echinococcus granulosus	tubulin subunit beta	0.0262	0.47	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0262	0.47	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0189	0.2126	0.4125
Giardia lamblia	Beta tubulin	0.0262	0.47	1
Echinococcus multilocularis	beta tubulin	0.0262	0.47	1
Leishmania major	beta tubulin	0.0262	0.47	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0189	0.2126	0.4125
Echinococcus granulosus	peroxisome assembly protein 26	0.0189	0.2126	0.4125
Leishmania major	beta tubulin	0.0262	0.47	1
Brugia malayi	alpha-tubulin	0.0189	0.2126	0.4125
Schistosoma mansoni	tubulin subunit beta	0.0262	0.47	0.4526
Loa Loa (eye worm)	alpha-tubulin	0.0189	0.2126	0.4523
Toxoplasma gondii	beta-tubulin, putative	0.0262	0.47	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0262	0.47	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0262	0.47	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0189	0.2126	0.4523
Echinococcus multilocularis	tubulin alpha chain	0.0189	0.2126	0.4125
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0159	0.1039	0.0744
Leishmania major	beta tubulin	0.0262	0.47	1
Toxoplasma gondii	alpha-tubulin I, putative	0.0189	0.2126	0.4125
Echinococcus granulosus	Tubulin alpha 1 chain	0.0189	0.2126	0.4125
Brugia malayi	Tubulin alpha chain	0.0189	0.2126	0.4125
Trypanosoma brucei	alpha tubulin	0.0189	0.2126	0.4125
Trypanosoma brucei	beta tubulin	0.0262	0.47	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0262	0.47	1
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Leishmania major	alpha tubulin	0.0189	0.2126	0.4125
Echinococcus multilocularis	tubulin alpha 3 chain	0.0189	0.2126	0.4125
Toxoplasma gondii	beta-1 tubulin, putative	0.0262	0.47	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (functional)	> 7	Antagonistic activity at Alpha-1 adrenergic receptor was performed on ring segments of rabbit thoracic aortacontracted by noradrenaline.	ChEMBL.	7731013
Ki (binding)	= 1.19 nM	In vitro ability to displace [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.	ChEMBL.	7731013
Ki (binding)	= 1.19 nM	In vitro ability to displace [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.	ChEMBL.	7731013
pA2 (functional)	< 7	Antagonistic activity at Alpha-1 adrenergic receptor was performed on ring segments of rabbit thoracic aortacontracted by noradrenaline.	ChEMBL.	7731013

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: CHEMBL282453
PubChem: 10315346

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 28239