TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 260.335 | Formula: C12H8N2OS2
H donors: 1 H acceptors: 2 LogP: 3.43 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Nc1sc2c(c1C(=O)c1cccs1)ccnc2
InChi: 1S/C12H8N2OS2/c13-12-10(11(15)8-2-1-5-16-8)7-3-4-14-6-9(7)17-12/h1-6H,13H2
InChiKey: BXYCZEUQFVZDOQ-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0879	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0076	0.0076
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0072	0.0076	0.0076
Leishmania major	cathepsin L-like protease	0.0072	0.0076	0.0076
Loa Loa (eye worm)	fibroinase	0.0072	0.0076	0.0076
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0155	0.1089	0.1089
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0072	0.0076	0.0076
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0076	0.0076
Onchocerca volvulus		0.0072	0.0076	0.0247
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0155	0.1089	0.1089
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1089	0.1089
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Echinococcus multilocularis	cysteine protease	0.0072	0.0076	0.0076
Loa Loa (eye worm)	cysteine protease	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Echinococcus multilocularis	caspase 2	0.0315	0.306	0.306
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0076	0.0076
Brugia malayi	cathepsin B-like cysteine proteinase	0.015	0.1027	0.1027
Entamoeba histolytica	cysteine proteinase, putative	0.0072	0.0076	0.0076
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.015	0.1027	0.1027
Trichomonas vaginalis	conserved hypothetical protein	0.0155	0.1089	0.1089
Leishmania major	cathepsin L-like protease	0.0072	0.0076	0.0076
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0879	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0072	0.0076	0.0076
Toxoplasma gondii	cathepsin CPL	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0076	0.0076
Echinococcus multilocularis	apoptotic protease activating factor 1	0.016	0.1156	0.1156
Echinococcus granulosus	apoptotic protease activating factor 1	0.016	0.1156	0.1156
Schistosoma mansoni	caspase-3 (C14 family)	0.0226	0.1959	0.1959
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0076	0.0076
Echinococcus multilocularis	cysteine protease	0.0072	0.0076	0.0076
Trypanosoma brucei	metacaspase MCA3	0.0155	0.1089	0.1089
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0879	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0155	0.1089	0.1089
Trypanosoma cruzi	cruzipain precursor, putative	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0155	0.1089	0.1089
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0226	0.1959	0.1959
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0076	0.0076
Trypanosoma cruzi	metacaspase 5, putative	0.0155	0.1089	0.1089
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0879	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0072	0.0076	0.0076
Trypanosoma cruzi	metacaspase, putative	0.0155	0.1089	0.1089
Echinococcus multilocularis	cathepsin b	0.015	0.1027	0.1027
Leishmania major	proteasome beta 5 subunit, putative	0.0879	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0155	0.1089	0.1089
Plasmodium falciparum	metacaspase-like protein	0.0155	0.1089	0.1089
Leishmania major	cathepsin L-like protease	0.0072	0.0076	0.0076
Onchocerca volvulus		0.016	0.1156	0.3777
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0155	0.1089	0.1089
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0076	0.0076
Brugia malayi	Cell death protein 3 precursor	0.0315	0.306	0.306
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0072	0.0076	0.0076
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0076	0.0076
Echinococcus granulosus	cathepsin l1	0.0072	0.0076	0.0076
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0879	1	1
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0155	0.1089	0.1089
Plasmodium vivax	vivapain-2	0.0072	0.0076	0.0076
Trichomonas vaginalis	conserved hypothetical protein	0.0155	0.1089	0.1089
Trypanosoma brucei	metacaspase MCA2	0.0155	0.1089	0.1089
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0155	0.1089	0.1089
Leishmania major	metacaspase, putative	0.0155	0.1089	0.1089
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0155	0.1089	0.1089
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.015	0.1027	0.1027
Echinococcus multilocularis	caspase 8	0.0155	0.1089	0.1089
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0072	0.0076	0.0076
Trichomonas vaginalis	conserved hypothetical protein	0.0155	0.1089	0.1089
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0076	0.0076
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0076	0.0076
Leishmania major	cathepsin L-like protease	0.0072	0.0076	0.0076
Trypanosoma cruzi	metacaspase, putative	0.0155	0.1089	0.1089
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.015	0.1027	0.1027
Echinococcus multilocularis	caspase	0.0226	0.1959	0.1959
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0076	0.0076
Onchocerca volvulus		0.0072	0.0076	0.0247
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0076	0.0076
Echinococcus granulosus	caspase	0.0226	0.1959	0.1959
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Trichomonas vaginalis	conserved hypothetical protein	0.0155	0.1089	0.1089
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0076	0.0076
Trypanosoma brucei	metacaspase 5, putative	0.0155	0.1089	0.1089
Trichomonas vaginalis	conserved hypothetical protein	0.0155	0.1089	0.1089
Onchocerca volvulus	Cathepsin L homolog	0.0072	0.0076	0.0247
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0076	0.0076
Schistosoma mansoni	cathepsin F (C01 family)	0.0072	0.0076	0.0076
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0879	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Leishmania major	cathepsin L-like protease	0.0072	0.0076	0.0076
Plasmodium falciparum	proteasome subunit beta type-5	0.0879	1	1
Entamoeba histolytica	cysteine protease, putative	0.0072	0.0076	0.0076
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0076	0.0076
Trichomonas vaginalis	conserved hypothetical protein	0.0155	0.1089	0.1089
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0879	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0072	0.0076	0.0076
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0879	1	1
Toxoplasma gondii	proteasome subunit beta type, putative	0.0879	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0155	0.1089	0.1089
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0076	0.0076
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0076	0.0076
Leishmania major	cathepsin L-like protease	0.0072	0.0076	0.0076
Trypanosoma cruzi	metacaspase 5, putative	0.0155	0.1089	0.1089
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0076	0.0076
Brugia malayi	Papain family cysteine protease containing protein	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0155	0.1089	0.1089
Onchocerca volvulus		0.0072	0.0076	0.0247
Onchocerca volvulus	Cell death protein 3 homolog	0.0315	0.306	1
Onchocerca volvulus		0.0072	0.0076	0.0247
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Echinococcus granulosus	caspase 8	0.0155	0.1089	0.1089
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0076	0.0076
Mycobacterium ulcerans	proteasome PrcB	0.0879	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0072	0.0076	0.0076
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0155	0.1089	0.1089
Plasmodium vivax	vivapain-2	0.0072	0.0076	0.0076
Schistosoma mansoni	caspase-7 (C14 family)	0.0226	0.1959	0.1959
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0226	0.1959	0.1959
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0076	0.0076
Onchocerca volvulus	Cathepsin F homolog	0.0072	0.0076	0.0247
Echinococcus granulosus	proteasome prosome macropain	0.0879	1	1
Plasmodium falciparum	metacaspase 1	0.0155	0.1089	0.1089
Leishmania major	cathepsin L-like protease	0.0072	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0315	0.306	0.306
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0076	0.0076
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.015	0.1027	0.1027
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0076	0.0076
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0076	0.0076
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0072	0.0076	0.0076
Schistosoma mansoni	caspase-7 (C14 family)	0.0315	0.306	0.306
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Echinococcus granulosus	caspase 2	0.0315	0.306	0.306
Echinococcus multilocularis	caspase 3	0.0071	0.0055	0.0055
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.015	0.1027	0.1027
Plasmodium vivax	metacaspase 1, putative	0.0155	0.1089	0.1089
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0072	0.0076	0.0076
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0076	0.0076
Echinococcus multilocularis	cathepsin b	0.015	0.1027	0.1027
Onchocerca volvulus		0.0072	0.0076	0.0247
Onchocerca volvulus	Cathepsin L homolog	0.0072	0.0076	0.0247
Echinococcus granulosus	cathepsin b	0.015	0.1027	0.1027
Brugia malayi	hypothetical protein	0.016	0.1156	0.1156
Onchocerca volvulus		0.0072	0.0076	0.0247
Trypanosoma cruzi	metacaspase, putative	0.0155	0.1089	0.1089
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0155	0.1089	0.1089
Trypanosoma brucei	Metacaspase-4	0.0155	0.1089	0.1089
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0072	0.0076	0.0076
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0879	1	1
Trypanosoma brucei	metacaspase	0.0155	0.1089	0.1089
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0879	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0072	0.0076	0.0076
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0879	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Onchocerca volvulus		0.0072	0.0076	0.0247
Echinococcus granulosus	cathepsin b	0.015	0.1027	0.1027
Plasmodium vivax	hypothetical protein, conserved	0.0155	0.1089	0.1089
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0879	1	1
Loa Loa (eye worm)	ctsf protein	0.0072	0.0076	0.0076
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0155	0.1089	0.1089
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Wolbachia endosymbiont of Brugia malayi	ATP-dependent protease peptidase subunit	0.0066	0	0.5
Trypanosoma cruzi	metacaspase, putative	0.0155	0.1089	0.1089
Loa Loa (eye worm)	hypothetical protein	0.016	0.1156	0.1156
Loa Loa (eye worm)	hypothetical protein	0.015	0.1027	0.1027
Leishmania major	cathepsin L-like protease	0.0072	0.0076	0.0076
Entamoeba histolytica	cysteine proteinase, putative	0.0072	0.0076	0.0076
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Schistosoma mansoni	hypothetical protein	0.016	0.1156	0.1156
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0076	0.0076
Echinococcus granulosus	caspase 3	0.0071	0.0055	0.0055

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 98 %	Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of CPA at 10 uM relative to control	ChEMBL.	16931014
Activity (functional)	= 98 %	Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of CPA at 10 uM relative to control	ChEMBL.	16931014
Activity (functional)	= 104 %	Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of CPA at 0.1 uM relative to control	ChEMBL.	16931014
Activity (functional)	= 104 %	Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of CPA at 0.1 uM relative to control	ChEMBL.	16931014
Activity (functional)	= 107 %	Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of CPA at 1 uM relative to control	ChEMBL.	16931014
Activity (functional)	= 107 %	Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of CPA at 1 uM relative to control	ChEMBL.	16931014
Activity (functional)	= 111 %	Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of CPA at 0.01 uM relative to control	ChEMBL.	16931014
Activity (functional)	= 111 %	Activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of CPA at 0.01 uM relative to control	ChEMBL.	16931014
Inhibition (binding)	= 0 %	Displacement of [3H]ZM 241385 from human adenosine A2 receptor expressed in CHO cells at 10 uM	ChEMBL.	16931014
Inhibition (binding)	= 0 %	Displacement of [3H]MRE-3008F20 from human adenosine A3 receptor expressed in CHO cells at 10 uM	ChEMBL.	16931014
Inhibition (binding)	= 0 %	Displacement of [3H]ZM 241385 from human adenosine A2 receptor expressed in CHO cells at 10 uM	ChEMBL.	16931014
Inhibition (binding)	= 0 %	Displacement of [3H]MRE-3008F20 from human adenosine A3 receptor expressed in CHO cells at 10 uM	ChEMBL.	16931014
Inhibition (binding)	= 35 %	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 10 uM	ChEMBL.	16931014
Inhibition (binding)	= 35 %	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 10 uM	ChEMBL.	16931014

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: CHEMBL221301

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 412584