TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 337.293 | Formula: C17H14F3NO3
H donors: 2 H acceptors: 2 LogP: 2.69 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=O)COc1ccc2c(c1)C(O)(c1c2cccc1)C(F)(F)F
InChi: 1S/C17H14F3NO3/c1-21-15(22)9-24-10-6-7-12-11-4-2-3-5-13(11)16(23,14(12)8-10)17(18,19)20/h2-8,23H,9H2,1H3,(H,21,22)
InChiKey: QOPAGKDQGBJVHI-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	pyruvate dehydrogenase kinase, isozyme 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	Get druggable targets OG5_127409	All targets in OG5_127409
Schistosoma mansoni	pyruvate dehydrogenase	Get druggable targets OG5_127409	All targets in OG5_127409
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	Get druggable targets OG5_127409	All targets in OG5_127409
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127409	All targets in OG5_127409
Schistosoma japonicum	ko:K00898 pyruvate dehydrogenase kinase [EC2.7.11.2], putative	Get druggable targets OG5_127409	All targets in OG5_127409
Leishmania donovani	developmentally regulated phosphoprotein-like protein	Get druggable targets OG5_127409	All targets in OG5_127409
Schistosoma japonicum	[Pyruvate dehydrogenase [lipoamide]] kinase, mitochondrial precursor, putative	Get druggable targets OG5_127409	All targets in OG5_127409
Leishmania mexicana	developmentally regulated phosphoprotein-like protein	Get druggable targets OG5_127409	All targets in OG5_127409
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	Get druggable targets OG5_127409	All targets in OG5_127409
Leishmania braziliensis	developmentally regulated phosphoprotein-like protein	Get druggable targets OG5_127409	All targets in OG5_127409
Brugia malayi	kinase, mitochondrial precursor	Get druggable targets OG5_127409	All targets in OG5_127409
Trypanosoma brucei	developmentally regulated phosphoprotein	Get druggable targets OG5_127409	All targets in OG5_127409
Trypanosoma congolense	developmentally regulated phosphoprotein, putative	Get druggable targets OG5_127409	All targets in OG5_127409
Leishmania infantum	developmentally regulated phosphoprotein-like protein	Get druggable targets OG5_127409	All targets in OG5_127409
Trypanosoma brucei gambiense	developmentally regulated phosphoprotein	Get druggable targets OG5_127409	All targets in OG5_127409
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	Get druggable targets OG5_127409	All targets in OG5_127409
Candida albicans	similar to S. pombe SPAC644.11c predicted pyruvate dehydrogenase kinase	Get druggable targets OG5_127409	All targets in OG5_127409
Schistosoma mansoni	pyruvate dehydrogenase	Get druggable targets OG5_127409	All targets in OG5_127409
Schistosoma mansoni	pyruvate dehydrogenase	Get druggable targets OG5_127409	All targets in OG5_127409
Leishmania major	developmentally regulated phosphoprotein-like protein	Get druggable targets OG5_127409	All targets in OG5_127409

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	pyruvate dehydrogenase kinase, isozyme 2	343 aa	321 aa	22.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0096	0.447	0.4249
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	protein tyrosine kinase, putative	0.0062	0.0385	0.5
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0062	0.0385	0.5
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Plasmodium vivax	protein kinase, putative	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus granulosus	tyrosine protein kinase Blk	0.0096	0.447	0.4249
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	AGC family protein kinase	0.0062	0.0385	0.5
Loa Loa (eye worm)	SRC-1	0.0096	0.447	0.4249
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.447	0.4249
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0096	0.447	0.4249
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0096	0.447	1
Trichomonas vaginalis	conserved hypothetical protein	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Schistosoma mansoni	tyrosine kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.0144	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.447	0.4249
Plasmodium falciparum	tyrosine kinase-like protein	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Loa Loa (eye worm)	TK protein kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	protein kinase atn1, putative	0.0062	0.0385	0.5
Schistosoma mansoni	tyrosine kinase	0.0096	0.447	0.4249
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0144	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus granulosus	tyrosine kinase	0.0096	0.447	0.4249
Giardia lamblia	Protein 21.1	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0062	0.0385	0.5
Schistosoma mansoni	tyrosine kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Toxoplasma gondii	protein kinase domain-containing protein	0.0062	0.0385	1
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus multilocularis	tyrosine protein kinase shark	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Onchocerca volvulus		0.0096	0.447	1
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.447	0.4249
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0096	0.447	0.4249
Brugia malayi	SH2 domain containing protein	0.0096	0.447	0.4249
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0096	0.447	0.4249
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0096	0.447	0.4249
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0144	1	1
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0096	0.447	0.4249
Toxoplasma gondii	protein kinase	0.0062	0.0385	1
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Brugia malayi	hypothetical protein	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus multilocularis	c src tyrosine kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	serine/threonine-protein kinase wnk, putative	0.0062	0.0385	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.447	0.4249
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0096	0.447	0.4249
Trichomonas vaginalis	serine-threonine protein kinase, putative	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Brugia malayi	protein-tyrosine kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Brugia malayi	Protein kinase domain containing protein	0.0096	0.447	0.4249
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Brugia malayi	Protein kinase domain containing protein	0.0096	0.447	0.4249
Onchocerca volvulus		0.0096	0.447	1
Brugia malayi	Protein kinase domain containing protein	0.0096	0.447	0.4249
Schistosoma mansoni	pyruvate dehydrogenase	0.0136	0.9065	0.9027
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0144	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0096	0.447	0.4249
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0144	1	1
Onchocerca volvulus		0.0096	0.447	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.447	0.4249
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0062	0.0385	1
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0062	0.0385	0.5
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0062	0.0385	1
Onchocerca volvulus		0.0096	0.447	1
Echinococcus granulosus	tyrosine kinase	0.0096	0.447	0.4249
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0096	0.447	0.4249
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0096	0.447	0.4249
Onchocerca volvulus		0.0096	0.447	1
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0062	0.0385	0.5
Schistosoma mansoni	tyrosine kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Plasmodium falciparum	tyrosine kinase-like protein	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0096	0.447	0.4249
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Brugia malayi	Protein kinase domain containing protein	0.0096	0.447	0.4249
Schistosoma mansoni	tyrosine kinase	0.0096	0.447	0.4249
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.447	0.4249
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0096	0.447	0.4249
Echinococcus granulosus	c src tyrosine kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Plasmodium falciparum	protein kinase, putative	0.0062	0.0385	0.5
Echinococcus granulosus	tyrosine protein kinase Srms	0.0096	0.447	0.4249
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Onchocerca volvulus		0.0096	0.447	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0096	0.447	0.4249
Trichomonas vaginalis	STE family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0096	0.447	0.4249
Trichomonas vaginalis	conserved hypothetical protein	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.0136	0.9065	0.9027
Loa Loa (eye worm)	TK/ABL protein kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0096	0.447	0.4249
Brugia malayi	SH2 domain containing protein	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Giardia lamblia	Kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Plasmodium falciparum	protein kinase, putative	0.0062	0.0385	0.5
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0144	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Giardia lamblia	Kinase, NEK	0.0062	0.0385	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0096	0.447	0.4249
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0096	0.447	0.4249
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0096	0.447	0.4249
Schistosoma mansoni	tyrosine kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0062	0.0385	0.5
Loa Loa (eye worm)	hypothetical protein	0.0144	1	1
Plasmodium falciparum	protein kinase, putative	0.0062	0.0385	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0096	0.447	0.4249
Trichomonas vaginalis	conserved hypothetical protein	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Giardia lamblia	Kinase, NEK	0.0062	0.0385	0.5
Brugia malayi	Protein kinase domain containing protein	0.0096	0.447	0.4249
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0062	0.0385	1
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Toxoplasma gondii	STE kinase	0.0062	0.0385	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.447	0.4249
Echinococcus multilocularis	tyrosine kinase	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TK family protein kinase	0.0062	0.0385	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.447	0.4249
Brugia malayi	SRC-1	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0096	0.447	0.4249
Echinococcus granulosus	tyrosine protein kinase shark	0.0096	0.447	0.4249
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0144	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0096	0.447	0.4249
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5
Trichomonas vaginalis	br serine/threonine-protein kinase, putative	0.0062	0.0385	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0062	0.0385	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 641 nM	BindingDB_Patents: Inhibition Assay. The inhibitory action of PDHK activity was indirectly evaluated by performing a kinase reaction in the presence of a test compound and measuring the residual PDH activity. For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta-thiogalactopyranoside. Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was separated using FLAG affinity gel (Sigma). The gel was washed with 20 mmol/L N-(2-hydroxyethyl)piperazine-N'-2-ethanesulfonic acid-sodium hydroxide (HEPES-NaOH), 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES.	ChEMBL.	No reference

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: CHEMBL3639755

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1970276