TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 454.567 | Formula: C27H30N6O
H donors: 1 H acceptors: 4 LogP: 4.98 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cccc(c1c1cc(C)c2c(c1)nnc(n2)Nc1ccnc(c1)OCCN1CCCC1)C
InChi: 1S/C27H30N6O/c1-18-7-6-8-19(2)25(18)21-15-20(3)26-23(16-21)31-32-27(30-26)29-22-9-10-28-24(17-22)34-14-13-33-11-4-5-12-33/h6-10,15-17H,4-5,11-14H2,1-3H3,(H,28,29,30,32)
InChiKey: YHHHJKZCRBUOTD-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	EPH receptor B4	Starlite/ChEMBL	No references
Homo sapiens	SRC proto-oncogene, non-receptor tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	ephrin type A receptor 4 A	Get druggable targets OG5_126715	All targets in OG5_126715
Echinococcus multilocularis	tyrosine protein kinase Srms	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase Yrk, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FYN, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Src64B	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Src64B	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase HCK	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	ephrin type A receptor 4 A	Get druggable targets OG5_126715	All targets in OG5_126715
Echinococcus multilocularis	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	Get druggable targets OG5_127750	All targets in OG5_127750
Loa Loa (eye worm)	TK protein kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Loa Loa (eye worm)	TK/EPH protein kinase	Get druggable targets OG5_126715	All targets in OG5_126715
Onchocerca volvulus		Get druggable targets OG5_126715	All targets in OG5_126715
Echinococcus granulosus	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FGR, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Loa Loa (eye worm)	SRC-1	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Lyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase HCK	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	ko:K08892 fyn-related kinase, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	Get druggable targets OG5_127750	All targets in OG5_127750
Brugia malayi	ephrin receptor 1 precursor	Get druggable targets OG5_126715	All targets in OG5_126715
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Blk	Get druggable targets OG5_127750	All targets in OG5_127750
Loa Loa (eye worm)	TK protein kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Brugia malayi	SRC-1	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fgr	Get druggable targets OG5_127750	All targets in OG5_127750
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Brugia malayi	protein-tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	ko:K05109 Eph receptor A8, putative	Get druggable targets OG5_126715	All targets in OG5_126715
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma mansoni	ephrin receptor	Get druggable targets OG5_126715	All targets in OG5_126715
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126715	All targets in OG5_126715
Echinococcus multilocularis	tyrosine protein kinase Blk	Get druggable targets OG5_127750	All targets in OG5_127750
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126715	All targets in OG5_126715
Echinococcus multilocularis	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FYN, putative	Get druggable targets OG5_127750	All targets in OG5_127750

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
Brugia malayi	GCC2 and GCC3 family protein	0.0016	0.1164	0.1734
Brugia malayi	SRC-1	0.0046	0.4999	0.7517
Echinococcus multilocularis	c src tyrosine kinase	0.0011	0.0572	0.0575
Schistosoma mansoni	tyrosine kinase	0.0046	0.4999	0.6468
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0016	0.1164	1
Schistosoma mansoni	tyrosine kinase	0.0011	0.0572	0.074
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1164	0.1152
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0009	0.0319	0.0306
Entamoeba histolytica	cyclin family protein	0.0019	0.16	0.2391
Schistosoma mansoni	tyrosine kinase	0.0007	0.0014	0.0018
Echinococcus multilocularis	ephrin type A receptor 4 A	0.0084	0.9702	1
Echinococcus granulosus	tyrosine kinase	0.0042	0.4441	0.457
Trichomonas vaginalis	ral, putative	0.0059	0.6645	1
Entamoeba histolytica	hypothetical protein	0.0016	0.1164	0.1734
Echinococcus granulosus	c src tyrosine kinase	0.0011	0.0572	0.0575
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0011	0.0572	0.074
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0011	0.0572	0.0575
Echinococcus multilocularis	cyclin B3 1	0.0019	0.16	0.1637
Loa Loa (eye worm)	hypothetical protein	0.0059	0.6645	0.6641
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0042	0.4441	0.457
Loa Loa (eye worm)	hypothetical protein	0.0066	0.7476	0.7473
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0019	0.16	0.2391
Echinococcus granulosus	tyrosine protein kinase Blk	0.0042	0.4441	0.457
Brugia malayi	Ras-related protein R-Ras2	0.0059	0.6645	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0011	0.0572	0.0575
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0046	0.4999	0.5145
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0046	0.4999	0.5145
Echinococcus multilocularis	cyclin b3	0.0019	0.16	0.1637
Brugia malayi	Tyrosine-protein kinase abl-1	0.0011	0.0572	0.084
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0019	0.16	0.1637
Trichomonas vaginalis	dexras1, putative	0.0059	0.6645	1
Brugia malayi	GCC2 and GCC3 family protein	0.0016	0.1164	0.1734
Loa Loa (eye worm)	SRC-1	0.0046	0.4999	0.4992
Toxoplasma gondii	hypothetical protein	0.0016	0.1164	1
Giardia lamblia	G2/mitotic-specific cyclin B	0.0019	0.16	1
Echinococcus granulosus	NCK adaptor protein	0.0009	0.0319	0.0315
Plasmodium vivax	cysteine repeat modular protein 3, putative	0.0016	0.1164	1
Schistosoma mansoni	tyrosine kinase	0.0046	0.4999	0.6468
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0019	0.16	0.1637
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0046	0.4999	0.5145
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0046	0.4999	0.5145
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0319	0.046
Echinococcus multilocularis	cyclins	0.0019	0.16	0.1637
Loa Loa (eye worm)	hypothetical protein	0.0019	0.16	0.1588
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0046	0.4999	0.5145
Echinococcus granulosus	cyclins	0.0019	0.16	0.1637
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0319	0.046
Echinococcus multilocularis	cyclins	0.0019	0.16	0.1637
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0009	0.0319	0.0315
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0047	0.5061	0.521
Echinococcus multilocularis	cyclins	0.0019	0.16	0.1637
Brugia malayi	Sex muscle abnormal protein 5	0.0009	0.0319	0.046
Entamoeba histolytica	cyclin, putative	0.0019	0.16	0.2391
Onchocerca volvulus		0.0016	0.1164	0.1541
Entamoeba histolytica	Ras family GTPase	0.0059	0.6645	1
Toxoplasma gondii	kringle domain-containing protein	0.0016	0.1164	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.16	0.1588
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0009	0.0319	0.0306
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0046	0.4999	0.5145
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0011	0.0572	0.0575
Schistosoma mansoni	cyclins	0.0019	0.16	0.207
Entamoeba histolytica	Ras family GTPase	0.0059	0.6645	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0319	0.0413
Toxoplasma gondii	GCC2 and GCC3 domain-containing protein	0.0016	0.1164	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0046	0.4999	0.5145
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0319	0.0413
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0046	0.4999	0.5145
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0042	0.4441	0.457
Leishmania major	cyclin	0.0019	0.16	0.5
Trichomonas vaginalis	ras-dva small GTPase, putative	0.0059	0.6645	1
Echinococcus granulosus	ras gtpase	0.0059	0.6645	0.6845
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0037	0.387	0.398
Schistosoma mansoni	cyclin B3	0.0019	0.16	0.207
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0009	0.0319	0.0413
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0019	0.16	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.004	0.4189	0.431
Giardia lamblia	Cyclin A	0.0019	0.16	1
Entamoeba histolytica	hypothetical protein	0.0016	0.1164	0.1734
Echinococcus granulosus	cyclin B3 1	0.0019	0.16	0.1637
Trypanosoma cruzi	cyclin 6, putative	0.0019	0.16	0.5
Loa Loa (eye worm)	Ras protein let-60	0.0059	0.6645	0.6641
Echinococcus granulosus	cyclins	0.0019	0.16	0.1637
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0042	0.4441	0.457
Trichomonas vaginalis	rheb, putative	0.0059	0.6645	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0019	0.16	0.2391
Schistosoma mansoni	adapter molecule crk	0.0009	0.0319	0.0413
Entamoeba histolytica	protein kinase, putative	0.0037	0.387	0.5814
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1164	0.1152
Giardia lamblia	Hypothetical protein	0.0019	0.16	1
Echinococcus multilocularis	cyclins	0.0019	0.16	0.1637
Echinococcus multilocularis	cyclins	0.0019	0.16	0.1637
Loa Loa (eye worm)	TK protein kinase	0.0037	0.387	0.3861
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0046	0.4999	0.5145
Brugia malayi	Ras protein let-60	0.0059	0.6645	1
Schistosoma mansoni	hypothetical protein	0.0016	0.1164	0.1507
Echinococcus granulosus	ephrin type A receptor 4 A	0.0084	0.9702	1
Echinococcus granulosus	cyclins	0.0019	0.16	0.1637
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1164	0.1152
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0046	0.4999	0.5145
Echinococcus granulosus	tyrosine protein kinase Src42A	0.004	0.4189	0.431
Plasmodium vivax	hypothetical protein, conserved	0.0016	0.1164	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0046	0.4999	0.5145
Loa Loa (eye worm)	cyclin domain-containing protein	0.0019	0.16	0.1588
Echinococcus multilocularis	cyclins	0.0019	0.16	0.1637
Echinococcus granulosus	cyclin B	0.0019	0.16	0.1637
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1164	0.1152
Plasmodium vivax	cysteine repeat modular protein 2, putative	0.0016	0.1164	1
Brugia malayi	GCC2 and GCC3 family protein	0.0016	0.1164	0.1734
Entamoeba histolytica	cysteine-rich surface protein, putative	0.0016	0.1164	0.1734
Schistosoma mansoni	tyrosine kinase	0.0011	0.0572	0.074
Plasmodium vivax	hypothetical protein, conserved	0.0016	0.1164	1
Echinococcus multilocularis	cyclin B	0.0019	0.16	0.1637
Echinococcus granulosus	cyclins	0.0019	0.16	0.1637
Brugia malayi	ephrin receptor 1 precursor	0.0033	0.3347	0.5027
Echinococcus granulosus	tyrosine protein kinase HCK	0.0037	0.387	0.398
Onchocerca volvulus		0.0016	0.1164	0.1541
Entamoeba histolytica	ras-1, putative	0.0059	0.6645	1
Echinococcus multilocularis	endonuclease reverse transcriptase	0.0016	0.1164	0.1187
Trypanosoma cruzi	cyclin, putative	0.0019	0.16	0.5
Brugia malayi	protein-tyrosine kinase	0.0042	0.4441	0.6676
Echinococcus granulosus	growth factor receptor bound protein 2	0.0009	0.0319	0.0315
Trichomonas vaginalis	GTP-binding protein rit, putative	0.0059	0.6645	1
Loa Loa (eye worm)	TK protein kinase	0.0042	0.4441	0.4434
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0046	0.4999	0.5145
Echinococcus multilocularis	ras gtpase	0.0059	0.6645	0.6845
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0319	0.0306
Onchocerca volvulus		0.0019	0.16	0.2125
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0046	0.4999	0.5145
Schistosoma mansoni	ephrin receptor	0.0068	0.7728	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0046	0.4999	0.5145
Trypanosoma brucei	mitotic cyclin 6	0.0019	0.16	0.5
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0019	0.16	0.2391
Echinococcus granulosus	endonuclease reverse transcriptase	0.0016	0.1164	0.1187
Echinococcus granulosus	cyclin b3	0.0019	0.16	0.1637
Onchocerca volvulus		0.0066	0.7476	1
Echinococcus granulosus	cyclins	0.0019	0.16	0.1637
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0019	0.16	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0016	0.1164	0.1734
Schistosoma mansoni	tyrosine kinase	0.0007	0.0014	0.0018
Entamoeba histolytica	cyclin, putative	0.0019	0.16	0.2391
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0046	0.4999	0.5145
Entamoeba histolytica	protein kinase, putative	0.0016	0.1227	0.1829
Schistosoma mansoni	cyclin B	0.0019	0.16	0.207
Brugia malayi	GCC2 and GCC3 family protein	0.0016	0.1164	0.1734
Trypanosoma cruzi	cyclin, putative	0.0019	0.16	0.5
Echinococcus multilocularis	NCK adaptor protein	0.0009	0.0319	0.0315
Schistosoma mansoni	nck2/grb4	0.0009	0.0319	0.0413
Loa Loa (eye worm)	hypothetical protein	0.0034	0.3407	0.3398
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0042	0.4441	0.457
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0046	0.4999	0.5145
Trichomonas vaginalis	rap1 and, putative	0.0059	0.6645	1
Plasmodium falciparum	cyclin	0.0019	0.16	1
Echinococcus multilocularis	cyclins	0.0019	0.16	0.1637
Entamoeba histolytica	cyclin family protein	0.0019	0.16	0.2391

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.6 nM	Luciferase-Based Assay	BINDINGDB.	No reference
IC50 (binding)	= 128 nM	Luciferase-Based Assay	BINDINGDB.	No reference
IC50 (binding)	= 0.0064 uM	Inhibition of Src	ChEMBL.	17113292
IC50 (binding)	= 0.0064 uM	Inhibition of Src	ChEMBL.	17113292
IC50 (functional)	= 2.4 uM	Antitumor activity against mouse CT26 cells	ChEMBL.	17113292
IC50 (functional)	= 2.4 uM	Antitumor activity against mouse CT26 cells	ChEMBL.	17113292

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	17113292

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: CHEMBL437004

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 428347