TDR Targets

Basic information

Technical information

TDR Targets ID: 157511
Name: (2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phen yl]methyl]-2-phenylpiperidin-3-amine
MW: 394.431 | Formula: C21H25F3N2O2
H donors: 2 H acceptors: 0 LogP: 4.46 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)OC(F)(F)F
InChi: 1S/C21H25F3N2O2/c1-2-27-19-11-10-17(28-21(22,23)24)13-16(19)14-26-18-9-6-12-25-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,25-26H,2,6,9,12,14H2,1H3/t18-,20-/m0/s1
InChiKey: ZPQUTMAPZMKLCT-ICSRJNTNSA-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

(2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenyl-piperidin-3-amine
(2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenyl-3-piperidinamine
[2-ethoxy-5-(trifluoromethoxy)benzyl]-[(2S,3S)-2-phenyl-3-piperidyl]amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tachykinin receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04224 tachykinin receptor 3, putative	Get druggable targets OG5_137770	All targets in OG5_137770

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)	hypothetical protein	0.0485	0.3148	0.3148
Schistosoma mansoni	chromosome transmission fidelity factor	0.0021	0.0017	0.0017
Onchocerca volvulus	Peroxidase homolog	0.15	1	1
Schistosoma mansoni	notch	0.0485	0.3148	0.3148
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.0809	0.0809
Loa Loa (eye worm)	RNA binding protein	0.0138	0.0809	0.0809
Loa Loa (eye worm)	animal heme peroxidase	0.15	1	1
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Brugia malayi	hypothetical protein	0.0036	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0182	0.1106	0.1106
Echinococcus granulosus	GPCR family 2	0.0053	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0018	0	0.5
Loa Loa (eye worm)	glutaminase	0.0561	0.3662	0.3662
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Schistosoma mansoni	glutaminase	0.0561	0.3662	0.3662
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0017	0.0017
Echinococcus multilocularis	neurogenic locus protein delta	0.0485	0.3148	0.3148
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	animal heme peroxidase	0.15	1	1
Loa Loa (eye worm)	glutaminase 2	0.0561	0.3662	0.3662
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0021	0.0017	0.0053
Brugia malayi	Animal haem peroxidase family protein	0.15	1	1
Schistosoma mansoni	topbp1	0.0021	0.0017	0.0017
Schistosoma mansoni	peroxidasin	0.15	1	1
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0485	0.3148	0.3136
Brugia malayi	GCC2 and GCC3 family protein	0.0485	0.3148	0.3148
Brugia malayi	EGF-like domain containing protein	0.0485	0.3148	0.3148
Trichomonas vaginalis	glutaminase, putative	0.0561	0.3662	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0056	0.0253	1
Echinococcus granulosus	fibropellin Ia	0.0485	0.3148	0.3148
Echinococcus granulosus	neurogenic locus protein delta	0.0485	0.3148	0.3148
Schistosoma mansoni	DNA ligase IV	0.0021	0.0017	0.0017
Echinococcus multilocularis	slit 2 protein	0.0485	0.3148	0.3148
Echinococcus multilocularis	protein jagged 2	0.0485	0.3148	0.3148
Loa Loa (eye worm)	TAR-binding protein	0.0138	0.0809	0.0809
Schistosoma mansoni	topbp1	0.0021	0.0017	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Echinococcus multilocularis	neurogenic locus notch protein	0.0485	0.3148	0.3148
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0182	0.1106	0.1091
Schistosoma mansoni	notch	0.0485	0.3148	0.3148
Onchocerca volvulus		0.0485	0.3148	0.3136
Plasmodium vivax	replication factor C subunit 1, putative	0.0021	0.0017	0.0656
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0053	0.0235	0.0235
Brugia malayi	Cadherin domain containing protein	0.0485	0.3148	0.3148
Plasmodium vivax	ataxin-2 like protein, putative	0.0056	0.0253	1
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Schistosoma mansoni	laminin gamma-3 chain	0.0485	0.3148	0.3148
Schistosoma mansoni	hypothetical protein	0.0115	0.065	0.065
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0053	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Brugia malayi	N-terminal motif family protein	0.0182	0.1106	0.1106
Brugia malayi	hypothetical protein	0.0021	0.0017	0.0017
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0053	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1008	0.1008
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Onchocerca volvulus		0.0485	0.3148	0.3136
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0017	0.0017
Leishmania major	hypothetical protein, conserved	0.0056	0.0253	1
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Onchocerca volvulus	Neurogenic locus notch homolog	0.0485	0.3148	0.3136
Loa Loa (eye worm)	hypothetical protein	0.0115	0.065	0.065
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0168	0.1008	0.1008
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0021	0.0017	0.5
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	notch protein	0.0485	0.3148	0.3148
Trypanosoma cruzi	hypothetical protein, conserved	0.0021	0.0017	0.0656
Chlamydia trachomatis	DNA ligase	0.0021	0.0017	0.5
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Echinococcus granulosus	neurogenic locus notch protein 4	0.0485	0.3148	0.3148
Echinococcus granulosus	tar DNA binding protein	0.0138	0.0809	0.0809
Schistosoma mansoni	hypothetical protein	0.0485	0.3148	0.3148
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0021	0.0017	0.0656
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Toxoplasma gondii	EGF family domain-containing protein	0.0485	0.3148	1
Brugia malayi	EGF-like domain containing protein	0.0485	0.3148	0.3148
Onchocerca volvulus		0.0485	0.3148	0.3136
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Brugia malayi	Animal haem peroxidase family protein	0.15	1	1
Onchocerca volvulus	Putative cubilin	0.0485	0.3148	0.3136
Brugia malayi	Latrophilin receptor protein 2	0.0053	0.0235	0.0235
Brugia malayi	DKFZp564C0469 protein	0.0021	0.0017	0.0017
Echinococcus multilocularis	neural cadherin	0.0485	0.3148	0.3148
Echinococcus granulosus	delta-like protein 1	0.0485	0.3148	0.3148
Brugia malayi	Blistered cuticle protein 3	0.15	1	1
Brugia malayi	Animal haem peroxidase family protein	0.15	1	1
Onchocerca volvulus		0.15	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0056	0.0253	1
Entamoeba histolytica	hypothetical protein	0.0021	0.0017	0.5
Brugia malayi	EGF-like domain containing protein	0.0485	0.3148	0.3148
Echinococcus granulosus	neurogenic locus notch protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0017	0.0017
Schistosoma mansoni	hypothetical protein	0.0485	0.3148	0.3148
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.0021	0.0017	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0017	0.0017
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.0809	0.0809
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0168	0.1008	0.1008
Toxoplasma gondii	LsmAD domain-containing protein	0.0056	0.0253	0.0803
Brugia malayi	EGF-like domain containing protein	0.0485	0.3148	0.3148
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0021	0.0017	0.5
Schistosoma mansoni	hypothetical protein	0.0485	0.3148	0.3148
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0485	0.3148	0.3148
Echinococcus granulosus	protein jagged 2	0.0485	0.3148	0.3148
Echinococcus granulosus	protein jagged 1	0.0485	0.3148	0.3148
Brugia malayi	topoisomerase	0.0021	0.0017	0.0017
Schistosoma mansoni	hypothetical protein	0.0485	0.3148	0.3148
Brugia malayi	EGF-like domain containing protein	0.0485	0.3148	0.3148
Schistosoma mansoni	hypothetical protein	0.0485	0.3148	0.3148
Onchocerca volvulus		0.15	1	1
Echinococcus multilocularis	GPCR, family 2	0.0053	0.0235	0.0235
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0053	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	Notch2	0.0485	0.3148	0.3148
Echinococcus multilocularis	fibropellin Ia	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0017	0.0017
Brugia malayi	hypothetical protein	0.0056	0.0253	0.0253
Onchocerca volvulus	Dual oxidase homolog	0.15	1	1
Schistosoma mansoni	notch	0.0485	0.3148	0.3148
Brugia malayi	Calcium binding EGF domain containing protein	0.0485	0.3148	0.3148
Brugia malayi	Muscle positioning protein 4	0.0485	0.3148	0.3148
Echinococcus granulosus	protein jagged 2	0.0485	0.3148	0.3148
Brugia malayi	EGF-like domain containing protein	0.0485	0.3148	0.3148
Schistosoma mansoni	hypothetical protein	0.0053	0.0235	0.0235
Echinococcus granulosus	neurogenic locus notch protein	0.0485	0.3148	0.3148
Schistosoma mansoni	notch	0.0485	0.3148	0.3148
Brugia malayi	Animal haem peroxidase family protein	0.15	1	1
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Schistosoma mansoni	hypothetical protein	0.0485	0.3148	0.3148
Schistosoma mansoni	notch	0.0485	0.3148	0.3148
Loa Loa (eye worm)	animal heme peroxidase	0.15	1	1
Trypanosoma cruzi	FHA domain containing protein, putative	0.0021	0.0017	0.0656
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Echinococcus granulosus	replication factor c subunit 1	0.0021	0.0017	0.0017
Onchocerca volvulus	Peroxidasin homolog	0.15	1	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0053	0.0235	0.0235
Echinococcus multilocularis	tar DNA binding protein	0.0138	0.0809	0.0809
Echinococcus granulosus	slit 2 protein	0.0485	0.3148	0.3148
Echinococcus granulosus	peroxidasin	0.15	1	1
Brugia malayi	Delta serrate ligand family protein	0.0485	0.3148	0.3148
Echinococcus multilocularis	nibrin	0.0021	0.0017	0.0017
Brugia malayi	Cadherin domain containing protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0017	0.0017
Trypanosoma cruzi	PAB1-binding protein , putative	0.0056	0.0253	1
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Schistosoma mansoni	cell polarity protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Onchocerca volvulus		0.15	1	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0025	0.0046	0.0046
Schistosoma mansoni	hypothetical protein	0.0025	0.0046	0.0046
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.0809	0.0809
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.0809	0.0809
Brugia malayi	Animal haem peroxidase family protein	0.15	1	1
Onchocerca volvulus	Chorion peroxidase homolog	0.15	1	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0485	0.3148	0.3148
Treponema pallidum	DNA ligase (lig)	0.0021	0.0017	0.5
Brugia malayi	TAR-binding protein	0.0138	0.0809	0.0809
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0485	0.3148	0.3148
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0021	0.0017	0.0656
Brugia malayi	Peroxidasin	0.15	1	1
Brugia malayi	RNA binding protein	0.0138	0.0809	0.0809
Echinococcus multilocularis	replication factor c subunit 1	0.0021	0.0017	0.0017
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Echinococcus granulosus	nibrin	0.0021	0.0017	0.0017
Echinococcus granulosus	neural cadherin	0.0485	0.3148	0.3148
Echinococcus granulosus	notch	0.0485	0.3148	0.3148
Toxoplasma gondii	ATPase, AAA family protein	0.0021	0.0017	0.0053
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0025	0.0046	0.0046
Brugia malayi	EGF-like domain containing protein	0.0485	0.3148	0.3148
Brugia malayi	hypothetical protein	0.0021	0.0017	0.0017
Echinococcus multilocularis	protein jagged 1	0.0485	0.3148	0.3148
Loa Loa (eye worm)	blistered cuticle protein 3	0.15	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.0809	0.0809
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0053	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0253	0.0253
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0115	0.065	0.065
Schistosoma mansoni	hypothetical protein	0.0053	0.0235	0.0235
Brugia malayi	glutaminase DH11.1	0.0561	0.3662	0.3662
Schistosoma mansoni	hypothetical protein	0.0053	0.0235	0.0235
Echinococcus granulosus	protein jagged 1	0.0485	0.3148	0.3148
Plasmodium falciparum	ataxin-2 like protein, putative	0.0056	0.0253	1
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Echinococcus multilocularis	protein jagged 1	0.0485	0.3148	0.3148
Trypanosoma cruzi	PAB1-binding protein , putative	0.0056	0.0253	1
Brugia malayi	RNA recognition motif domain containing protein	0.0138	0.0809	0.0809
Echinococcus multilocularis	notch	0.0485	0.3148	0.3148
Schistosoma mansoni	hypothetical protein	0.0053	0.0235	0.0235
Giardia lamblia	High cysteine protein	0.0485	0.3148	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0021	0.0017	0.5
Onchocerca volvulus		0.0485	0.3148	0.3136
Trypanosoma cruzi	hypothetical protein, conserved	0.0021	0.0017	0.0656
Brugia malayi	Pax transcription activation domain interacting protein	0.0021	0.0017	0.0017
Schistosoma mansoni	notch	0.0485	0.3148	0.3148
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0138	0.0809	0.0809
Mycobacterium ulcerans	glutaminase	0.0561	0.3662	1
Onchocerca volvulus	Peroxidasin homolog	0.15	1	1
Plasmodium falciparum	replication factor C subunit 1, putative	0.0021	0.0017	0.0656
Brugia malayi	notch-like transmembrane receptor	0.0485	0.3148	0.3148
Schistosoma mansoni	peroxidasin	0.15	1	1
Loa Loa (eye worm)	hypothetical protein	0.15	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.15	1	1
Echinococcus multilocularis	peroxidasin	0.15	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0485	0.3148	0.3148
Schistosoma mansoni	slit	0.0485	0.3148	0.3148
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0168	0.1008	0.1008
Schistosoma mansoni	hypothetical protein	0.0485	0.3148	0.3148
Onchocerca volvulus	Peroxidase homolog	0.15	1	1
Onchocerca volvulus	Slit protein homolog	0.0485	0.3148	0.3136
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148
Onchocerca volvulus		0.0485	0.3148	0.3136
Schistosoma mansoni	septate junction protein	0.0485	0.3148	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0485	0.3148	0.3148

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.14 nM	Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells	ChEMBL.	9871670
IC50 (functional)	= 0.14 nM	Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells	ChEMBL.	9871670

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

PubChem: 10111225

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 157511