TDR Targets

Basic information

Technical information

TDR Targets ID: 162471
Name: 5-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)pheny l]methoxy]-2-phenylpiperidin-1-yl]methyl]-1,2 -dihydro-1,2,4-triazole-3-thione
MW: 516.502 | Formula: C23H22F6N4OS
H donors: 1 H acceptors: 2 LogP: 5.54 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Sc1[nH]nc(n1)CN1CCC[C@@H]([C@@H]1c1ccccc1)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi: 1S/C23H22F6N4OS/c24-22(25,26)16-9-14(10-17(11-16)23(27,28)29)13-34-18-7-4-8-33(12-19-30-21(35)32-31-19)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H2,30,31,32,35)/t18-,20-/m0/s1
InChiKey: QRWUPVKNUBTJJH-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

5-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-piperidyl]methyl]-1,2-dihydro-1,2,4-triazole-3-thione
5-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-piperidinyl]methyl]-1,2-dihydro-1,2,4-triazole-3-thione
5-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-piperidin-1-yl]methyl]-1,2-dihydro-1,2,4-triazole-3-thione
5-[[(2S,3S)-3-[3,5-bis(trifluoromethyl)benzyl]oxy-2-phenyl-piperidino]methyl]-1,2-dihydro-1,2,4-triazole-3-thione
5-[[(2S,3S)-3-[3,5-bis(trifluoromethyl)benzyl]oxy-2-phenyl-1-piperidyl]methyl]-1,2-dihydro-1,2,4-triazole-3-thione

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
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0038	0.1493	0.0189
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0108	0.5888	1
Echinococcus granulosus	multidrug resistance protein 1	0.0108	0.5888	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0108	0.5888	0.5888
Echinococcus granulosus	ATP binding cassette sub family B	0.0038	0.1493	0.1878
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0108	0.5888	1
Giardia lamblia	ABC transporter, putative	0.0061	0.2905	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0061	0.2905	0.3341
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3164	0.4635
Entamoeba histolytica	P-glycoprotein-1	0.0108	0.5888	1
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0061	0.2905	0.3213
Loa Loa (eye worm)	hypothetical protein	0.0059	0.282	0.282
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0108	0.5888	0.5166
Brugia malayi	hypothetical protein	0.0038	0.1493	0.2536
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0108	0.5888	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0108	0.5888	1
Trichomonas vaginalis	abcb9, putative	0.0108	0.5888	1
Echinococcus multilocularis	lamin	0.0028	0.081	0.0615
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0108	0.5888	1
Trichomonas vaginalis	ABC transporter, putative	0.0108	0.5888	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0108	0.5888	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0108	0.5888	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0108	0.5888	1
Trichomonas vaginalis	ABC transporter, putative	0.0108	0.5888	1
Loa Loa (eye worm)	hypothetical protein	0.0173	1	1
Loa Loa (eye worm)	ABC transporter	0.0038	0.1493	0.1493
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.3164	0.3164
Trichomonas vaginalis	abcb9, putative	0.0108	0.5888	1
Trypanosoma cruzi	ABC transporter of the mitochondrion, putative	0.0038	0.1493	0.4185
Echinococcus multilocularis		0.0038	0.1493	0.1878
Trichomonas vaginalis	ABC transporter, putative	0.0108	0.5888	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0108	0.5888	1
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0038	0.1493	0.5
Echinococcus granulosus	lamin	0.0028	0.081	0.0615
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0108	0.5888	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.081	0.1376
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0061	0.2905	0.4487
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0038	0.1493	0.5
Brugia malayi	ABC transporter	0.0038	0.1493	0.2536
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0108	0.5888	1
Echinococcus granulosus	tar DNA binding protein	0.0065	0.3164	0.4966
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0071	0.3545	0.4769
Schistosoma mansoni	multidrug resistance protein	0.0061	0.2905	0.4126
Brugia malayi	ABC transporter	0.0037	0.1409	0.2392
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0061	0.2905	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0038	0.1493	0.5
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0038	0.1493	0.5
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0061	0.2905	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0106	0.5803	0.9844
Trypanosoma cruzi	ABC transporter, mitochondrial, putative	0.0038	0.1493	0.4185
Trypanosoma brucei	p-glycoprotein	0.0061	0.2905	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0108	0.5888	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0038	0.1493	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3164	0.4635
Echinococcus multilocularis	ATP binding cassette sub family B	0.0038	0.1493	0.1878
Giardia lamblia	Multidrug resistance-associated protein 1	0.0061	0.2905	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0108	0.5888	1
Echinococcus granulosus	multidrug resistance protein 1	0.0071	0.3545	0.5669
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0061	0.2905	1
Schistosoma mansoni	multidrug resistance protein	0.0108	0.5888	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0038	0.1493	0.2536
Brugia malayi	RNA binding protein	0.0065	0.3164	0.5374
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0061	0.2905	0.4487
Onchocerca volvulus		0.0108	0.5888	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0037	0.1409	0.2392
Brugia malayi	ABC transporter family protein	0.0108	0.5888	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.5803	0.5803
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3164	0.4635
Loa Loa (eye worm)	hypothetical protein	0.0061	0.2905	0.2905
Schistosoma mansoni	smdr2	0.0108	0.5888	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0108	0.5888	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0061	0.2905	0.4934
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0108	0.5888	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0108	0.5888	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0108	0.5888	1
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0173	1	1
Trichomonas vaginalis	abcb9, putative	0.0108	0.5888	1
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.3164	0.5374
Schistosoma mansoni	multidrug resistance protein	0.0108	0.5888	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3164	0.4635
Entamoeba histolytica	P-glycoprotein-5	0.0108	0.5888	1
Entamoeba histolytica	hypothetical protein	0.0061	0.2905	0.3341
Brugia malayi	ABC transporter family protein	0.0038	0.1493	0.2536
Brugia malayi	ABC transporter family protein	0.0038	0.1493	0.2536
Leishmania major	p-glycoprotein	0.0108	0.5888	1
Echinococcus granulosus	intermediate filament protein	0.0028	0.081	0.0615
Brugia malayi	intermediate filament protein	0.0028	0.081	0.1376
Echinococcus multilocularis	ATP binding cassette sub family B	0.0038	0.1493	0.1878
Entamoeba histolytica	P-glycoprotein-2, putative	0.0108	0.5888	1
Schistosoma mansoni	multidrug resistance protein	0.0061	0.2905	0.4126
Echinococcus multilocularis	multidrug resistance protein 1	0.0108	0.5888	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0108	0.5888	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0038	0.1493	0.5
Entamoeba histolytica	P-glycoprotein-2	0.0108	0.5888	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0108	0.5888	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0108	0.5888	1
Leishmania major	ABC-thiol transporter	0.0061	0.2905	0.3213
Echinococcus multilocularis	multidrug resistance protein 1	0.0071	0.3545	0.5669
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0108	0.5888	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0061	0.2905	0.3341
Brugia malayi	TAR-binding protein	0.0065	0.3164	0.5374
Echinococcus granulosus	multidrug resistance protein 1	0.0071	0.3545	0.5669
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0108	0.5888	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0108	0.5888	1
Entamoeba histolytica	multidrug resistance protein, putative	0.0061	0.2905	0.3341
Echinococcus granulosus	multidrug resistance associated protein 7	0.0061	0.2905	0.4487
Echinococcus multilocularis	ATP binding cassette sub family B	0.0038	0.1493	0.1878
Schistosoma mansoni	multidrug resistance protein	0.0061	0.2905	0.4126
Echinococcus multilocularis	lamin dm0	0.0028	0.081	0.0615
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0108	0.5888	1
Brugia malayi	Cytochrome P450 family protein	0.003	0.0987	0.1676
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0038	0.1493	0.5
Echinococcus granulosus	ATP binding cassette sub family B	0.0037	0.1409	0.1721
Entamoeba histolytica	P-glycoprotein 6, putative	0.0038	0.1493	0.0189
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0108	0.5888	1
Plasmodium falciparum	multidrug resistance protein 1	0.0108	0.5888	1
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0061	0.2905	0.3213
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.3164	0.3164
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0038	0.1493	0.5
Schistosoma mansoni	multidrug resistance protein	0.0037	0.1409	0.1178
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0108	0.5888	0.5888
Schistosoma mansoni	smdr1	0.0038	0.1493	0.1345
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0061	0.2905	0.166
Schistosoma mansoni	ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6)	0.0037	0.1409	0.1178
Toxoplasma gondii	hypothetical protein	0.0173	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0108	0.5888	1
Echinococcus granulosus	multidrug resistance protein 1	0.0108	0.5888	1
Schistosoma mansoni	multidrug resistance protein	0.0038	0.1493	0.1345
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0108	0.5888	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0106	0.5803	0.9844
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0061	0.2905	0.3213
Brugia malayi	ABC transporter family protein	0.0038	0.1493	0.2536
Echinococcus granulosus	multidrug resistance protein 1	0.0108	0.5888	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0108	0.5888	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0038	0.1493	0.1878
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0108	0.5888	0.5166
Loa Loa (eye worm)	hypothetical protein	0.0028	0.081	0.081
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0038	0.1493	0.5
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0024	0.0562	0.0562
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0108	0.5888	1
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.3164	0.4966
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0108	0.5888	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.5888	0.5888
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0108	0.5888	0.5
Loa Loa (eye worm)	RNA binding protein	0.0065	0.3164	0.3164
Echinococcus granulosus	multidrug resistance associated protein 1	0.0061	0.2905	0.4487
Trypanosoma brucei	multidrug resistance protein E	0.0061	0.2905	1
Entamoeba histolytica	P-glycoprotein 6, putative	0.0038	0.1493	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0778	0.0778
Brugia malayi	P-glycoprotein-like protein	0.0038	0.1493	0.2536
Loa Loa (eye worm)	ABC transporter	0.0038	0.1493	0.1493
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.081	0.081
Schistosoma mansoni	multidrug resistance protein	0.0108	0.5888	1
Leishmania major	pentamidine resistance protein 1	0.0061	0.2905	0.3213
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0061	0.2905	0.3341
Echinococcus multilocularis	musashi	0.0028	0.081	0.0615
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0108	0.5888	1
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0061	0.2905	0.2905
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0038	0.1493	0.1345
Loa Loa (eye worm)	hypothetical protein	0.0108	0.5888	0.5888
Trichomonas vaginalis	taga, putative	0.0108	0.5888	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.081	0.081
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0108	0.5888	1
Leishmania major	p-glycoprotein e	0.0061	0.2905	0.3213
Loa Loa (eye worm)	hypothetical protein	0.0061	0.2905	0.2905
Entamoeba histolytica	ABC transporter, putative	0.0061	0.2905	0.3341
Echinococcus multilocularis	ATP binding cassette sub family B	0.0038	0.1493	0.1878
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0061	0.2905	1
Giardia lamblia	MRP-like ABC transporter	0.0061	0.2905	1
Loa Loa (eye worm)	hypothetical protein	0.0173	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0061	0.2905	0.3341
Trichomonas vaginalis	ABC transporter, putative	0.0108	0.5888	1
Entamoeba histolytica	P-glycoprotein-2	0.0108	0.5888	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3164	0.4635
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0108	0.5888	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.003	0.0987	0.0987
Brugia malayi	multidrug resistance related protein 1	0.0061	0.2905	0.4934
Echinococcus granulosus	lamin dm0	0.0028	0.081	0.0615
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0108	0.5888	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0061	0.2905	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1409	0.1409
Entamoeba histolytica	P-glycoprotein 5, putative	0.0108	0.5888	1
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0061	0.2905	0.3213
Loa Loa (eye worm)	ABC transporter	0.0038	0.1493	0.1493
Giardia lamblia	Multidrug resistance-associated protein 1	0.0061	0.2905	1
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0038	0.1493	0.2536
Schistosoma mansoni	multidrug resistance protein	0.0061	0.2905	0.4126
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1493	0.1493
Giardia lamblia	Multidrug resistance-associated protein 1	0.0059	0.282	0.9434
Echinococcus multilocularis	multidrug resistance protein 1	0.0108	0.5888	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0108	0.5888	1
Brugia malayi	multidrug resistance protein 3	0.0108	0.5888	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Binding affinity (binding)	= 10 uM	Displacement of [3H]-diltiazem from rabbit skeletal muscle calcium channel	ChEMBL.	8709125
IC50 (binding)	= 9.1	Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]-SP.	ChEMBL.	9733486
IC50 (binding)	= 0.8 nM	Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells	ChEMBL.	8709125
IC50 (binding)	= 0.8 nM	Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells	ChEMBL.	8709125
Log IC50 (binding)	= 9.1 M	Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]-SP.	ChEMBL.	9733486

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: CHEMBL98811
PubChem: 11800024

Bibliographic References

2 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 162471