TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 604.363 | Formula: C11H16BCl3N5O11P3
H donors: 6 H acceptors: 11 LogP: -3.19 Rotable bonds: 8
Rule of 5 violations (Lipinski): 4
SMILES: O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)B)O[C@H]([C@@H]1O)n1cnc2c1nc(Cl)nc2N
InChi: 1S/C11H16BCl3N5O11P3/c12-34(28,31-33(26,27)11(14,15)32(23,24)25)29-1-3-5(21)6(22)9(30-3)20-2-17-4-7(16)18-10(13)19-8(4)20/h2-3,5-6,9,21-22H,1,12H2,(H,26,27)(H2,16,18,19)(H2,23,24,25)/t3-,5-,6-,9-,34-/m1/s1
InChiKey: MSFBRNPFFXUBCS-JKIFHMNBSA-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	purinergic receptor P2Y, G-protein coupled, 1	Starlite/ChEMBL	References
Homo sapiens	purinergic receptor P2Y, G-protein coupled, 11	Starlite/ChEMBL	References
Homo sapiens	PPAN-P2RY11 readthrough		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Brix domain containing protein	Get druggable targets OG5_127732	All targets in OG5_127732
Plasmodium vivax	hypothetical protein, conserved	Get druggable targets OG5_127732	All targets in OG5_127732
Echinococcus granulosus	peter pan	Get druggable targets OG5_127732	All targets in OG5_127732
Trypanosoma brucei	brix domain containing protein, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Babesia bovis	Brix domain containing protein	Get druggable targets OG5_127732	All targets in OG5_127732
Trypanosoma cruzi	peter pan protein, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Plasmodium berghei	BRIX domain, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Giardia lamblia	Peter pan protein	Get druggable targets OG5_127732	All targets in OG5_127732
Cryptosporidium hominis	RNA-binding protein	Get druggable targets OG5_127732	All targets in OG5_127732
Schistosoma mansoni	peter pan-related	Get druggable targets OG5_127732	All targets in OG5_127732
Echinococcus granulosus	zinc finger protein 598	Get druggable targets OG5_127732	All targets in OG5_127732
Trichomonas vaginalis	ssf, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Theileria parva	hypothetical protein	Get druggable targets OG5_127732	All targets in OG5_127732
Echinococcus multilocularis	peter pan	Get druggable targets OG5_127732	All targets in OG5_127732
Plasmodium knowlesi	BRIX domain, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Leishmania braziliensis	peter pan protein, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Leishmania infantum	peter pan protein, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Trypanosoma brucei gambiense	hypothetical protein, conserved	Get druggable targets OG5_127732	All targets in OG5_127732
Loa Loa (eye worm)	brix domain-containing protein	Get druggable targets OG5_127732	All targets in OG5_127732
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127732	All targets in OG5_127732
Leishmania major	peter pan protein, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127732	All targets in OG5_127732
Onchocerca volvulus	Peter pan protein homolog	Get druggable targets OG5_127732	All targets in OG5_127732
Toxoplasma gondii	brix domain-containing protein	Get druggable targets OG5_127732	All targets in OG5_127732
Trypanosoma cruzi	peter pan protein, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Trypanosoma congolense	peter pan protein, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Schistosoma mansoni	peter pan-related	Get druggable targets OG5_127732	All targets in OG5_127732
Plasmodium falciparum	BRIX domain, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Leishmania donovani	peter pan protein, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Candida albicans	brix domain protein similar to S. cerevisiae SSF1 () and SSF2 (YDR312W) nucleolar proteins involved in ribosomal large subunit b	Get druggable targets OG5_127732	All targets in OG5_127732
Neospora caninum	hypothetical protein	Get druggable targets OG5_127732	All targets in OG5_127732
Echinococcus multilocularis	zinc finger protein 598	Get druggable targets OG5_127732	All targets in OG5_127732
Entamoeba histolytica	brix domain containing protein	Get druggable targets OG5_127732	All targets in OG5_127732
Schistosoma japonicum	ko:K08709 nuclear receptor, other families, insect, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Schistosoma japonicum	ko:K08387 purinergic receptor P2Y, G protein-coupled, 11, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Leishmania mexicana	peter pan protein, putative	Get druggable targets OG5_127732	All targets in OG5_127732
Cryptosporidium parvum	S.cerevisiae Ssf2p/drosophila peter pan like protein that has an IMP4 domain at its N-terminus and is involved in rRNA processin	Get druggable targets OG5_127732	All targets in OG5_127732

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	purinergic receptor P2Y, G-protein coupled, 1	373 aa	393 aa	17.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	phosphatidylinositol 3	0.0562	0.1798	0.2073
Entamoeba histolytica	hypothetical protein	0.1513	0.5306	0.7988
Trichomonas vaginalis	cyclins, putative	0.0085	0.0039	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0093	0.007	0.0079
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0085	0.0039	0.0057
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1875	0.6642	1
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0259	0.0679	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0259	0.0679	0.0677
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0259	0.0679	0.1019
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0201	0.023
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0259	0.0679	0.1019
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.132	0.4593	0.6915
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0259	0.0679	0.0679
Trypanosoma cruzi	cdc2-related kinase 1	0.01	0.0094	0.0139
Echinococcus granulosus	cyclin dependent kinase 5 activator 1	0.0269	0.0718	0.0718
Trypanosoma brucei	cdc2-related kinase 1	0.01	0.0094	0.046
Echinococcus multilocularis	cyclin dependent kinase 1	0.01	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0093	0.007	0.0079
Brugia malayi	hypothetical protein	0.0129	0.0201	0.03
Entamoeba histolytica	protein kinase, putative	0.0104	0.0107	0.0159
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0896	0.3029	0.3029
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0104	0.0107	0.0122
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0621	0.2014	0.3031
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0621	0.2014	0.3031
Entamoeba histolytica	protein kinase, putative	0.0104	0.0107	0.0159
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0259	0.0679	0.1019
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.132	0.4593	0.6915
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0621	0.2014	0.3031
Echinococcus granulosus	cyclin B	0.0085	0.0039	0.0039
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.0269	0.0718	0.0717
Onchocerca volvulus		0.0085	0.0039	1
Giardia lamblia	Kinase, CMGC CDK	0.01	0.0094	0.0284
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0814	0.2727	0.4104
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0259	0.0679	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.1875	0.6642	1
Echinococcus granulosus	cyclin dependent kinase	0.01	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0201	0.023
Trypanosoma cruzi	cdc2-related kinase 1	0.01	0.0094	0.0139
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0259	0.0679	0.0677
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0896	0.3029	0.3494
Trypanosoma cruzi	cyclin, putative	0.0085	0.0039	0.0057
Trypanosoma brucei	cdc2-related kinase 3	0.01	0.0094	0.046
Echinococcus multilocularis	dual specificity	0.0104	0.0107	0.0107
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0958	0.3257	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1875	0.6642	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1176	0.4063	0.6116
Schistosoma mansoni	cyclin B	0.0085	0.0039	0.0038
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0259	0.0679	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.2424	0.8664	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0621	0.2014	0.3031
Trypanosoma cruzi	cyclin, putative	0.0085	0.0039	0.0057
Entamoeba histolytica	cell division protein kinase 2, putative	0.01	0.0094	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0276	0.0745	0.0858
Echinococcus multilocularis	cyclin dependent kinase	0.01	0.0094	0.0094
Brugia malayi	cell division control protein 2 homolog	0.01	0.0094	0.0139
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0104	0.0107	0.1563
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0259	0.0679	1
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.0107	0.0106
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0259	0.0679	1
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0896	0.3029	0.3029
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.1176	0.4063	0.4063
Trichomonas vaginalis	cyclin B, putative	0.0085	0.0039	0.0057
Echinococcus granulosus	peter pan	0.0075	0.0002	0.0002
Echinococcus granulosus	dual specificity	0.0104	0.0107	0.0107
Leishmania major	cyclin	0.0085	0.0039	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0039	0.0043
Trichomonas vaginalis	cyclins, putative	0.0085	0.0039	0.0057
Entamoeba histolytica	protein kinase, putative	0.0896	0.3029	0.4559
Trichomonas vaginalis	cyclins, putative	0.0085	0.0039	0.0057
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0621	0.2014	0.2013
Echinococcus multilocularis	peter pan	0.0075	0.0002	0.0002
Echinococcus multilocularis	cyclin dependent kinase 1	0.01	0.0094	0.0094
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0621	0.2014	0.3031
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.2786	1	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0039	0.0043
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.01	0.0094	0.0107
Schistosoma mansoni	serine/threonine protein kinase	0.0896	0.3029	0.3028
Trichomonas vaginalis	AGC family protein kinase	0.0896	0.3029	0.4559
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0104	0.0107	0.0526
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0085	0.0039	0.0057
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0621	0.2014	0.3031
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0259	0.0679	0.1019
Trypanosoma cruzi	cdc2-related kinase 3	0.01	0.0094	0.0139
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0104	0.0107	0.0159
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0911	0.3084	0.4642
Entamoeba histolytica	cell division protein kinase 2, putative	0.0108	0.0125	0.0185
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0421	0.1278	0.3919
Entamoeba histolytica	hypothetical protein	0.0104	0.0107	0.0159
Trichomonas vaginalis	cyclin B, putative	0.0085	0.0039	0.0057
Loa Loa (eye worm)	hypothetical protein	0.1176	0.4063	0.4688
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0621	0.2014	0.3031
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.01	0.0094	0.1367
Trichomonas vaginalis	AGC family protein kinase	0.0896	0.3029	0.4559
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0896	0.3029	0.4559
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.01	0.0094	0.1367
Schistosoma mansoni	serine/threonine protein kinase	0.01	0.0094	0.0093
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0259	0.0679	0.1019
Echinococcus multilocularis	cyclin B	0.0085	0.0039	0.0039
Plasmodium falciparum	protein kinase 5	0.01	0.0094	0.1367
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0085	0.0039	0.0554
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0259	0.0679	0.1019
Trypanosoma cruzi	cyclin 6, putative	0.0085	0.0039	0.0057
Entamoeba histolytica	cyclin, putative	0.0085	0.0039	0.0057
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0259	0.0679	0.0679
Trichomonas vaginalis	CMGC family protein kinase	0.01	0.0094	0.0139
Trichomonas vaginalis	CMGC family protein kinase	0.01	0.0094	0.0139
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0259	0.0679	0.1019
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.01	0.0094	0.0094
Schistosoma mansoni	serine/threonine protein kinase	0.01	0.0094	0.0093
Trichomonas vaginalis	cyclin B, putative	0.0085	0.0039	0.0057
Trichomonas vaginalis	cyclins, putative	0.0085	0.0039	0.0057
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0085	0.0039	0.0057
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0259	0.0679	0.3363
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.2786	1	1
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0904	0.3059	0.353
Entamoeba histolytica	protein kinase domain containing protein	0.0104	0.0107	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0269	0.0718	0.0827
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1875	0.6642	1
Giardia lamblia	Kinase, CMGC CDK	0.01	0.0094	0.0284
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.1875	0.6642	1
Trichomonas vaginalis	CMGC family protein kinase	0.01	0.0094	0.0139
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0621	0.2014	1
Echinococcus multilocularis	cyclin dependent kinase 5	0.01	0.0094	0.0094
Brugia malayi	Protein kinase domain containing protein	0.0104	0.0107	0.0159
Trichomonas vaginalis	cyclin A, putative	0.0085	0.0039	0.0057
Trichomonas vaginalis	cyclin B, putative	0.0085	0.0039	0.0057
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.1875	0.6642	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0259	0.0679	0.1019
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.01	0.0094	0.1367
Plasmodium vivax	protein kinase Crk2	0.01	0.0094	0.1367
Trypanosoma cruzi	cdc2-related kinase 3	0.01	0.0094	0.0139
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0104	0.0107	0.0159
Giardia lamblia	G2/mitotic-specific cyclin B	0.0085	0.0039	0.0115
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.01	0.0094	0.0107
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0259	0.0679	0.0781
Loa Loa (eye worm)	hypothetical protein	0.009	0.0056	0.0063
Brugia malayi	Protein kinase domain containing protein	0.0896	0.3029	0.4559
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.1176	0.4063	0.4063
Trypanosoma brucei	mitotic cyclin 6	0.0085	0.0039	0.0186
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.0269	0.0718	0.0718
Echinococcus granulosus	cyclin dependent kinase 1	0.01	0.0094	0.0094
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1875	0.6642	1
Trichomonas vaginalis	AGC family protein kinase	0.0904	0.3059	0.4605
Brugia malayi	Protein kinase domain containing protein	0.01	0.0094	0.0139
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0259	0.0679	0.0679
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.01	0.0094	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0699	0.2304	0.2658
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1513	0.5306	0.7988
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0259	0.0679	1
Echinococcus multilocularis	Zinc finger, PHD finger	0.0259	0.0679	0.0679
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0562	0.1798	0.2705
Echinococcus granulosus	cyclin dependent kinase 5	0.01	0.0094	0.0094
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.1817	0.6425	0.9674

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.15 uM	Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay	ChEMBL.	23751098
EC50 (functional)	= 1.4 uM	Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay	ChEMBL.	23751098

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: CHEMBL2386495

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 1777136