TDR Targets

Basic information

Technical information

TDR Targets ID: 432836
Name: 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanyliden e-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl ]benzoic acid
MW: 371.43 | Formula: C18H13NO4S2
H donors: 1 H acceptors: 3 LogP: 3.91 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C=CCN1C(=S)S/C(=C\c2ccc(o2)c2ccc(cc2)C(=O)O)/C1=O
InChi: 1S/C18H13NO4S2/c1-2-9-19-16(20)15(25-18(19)24)10-13-7-8-14(23-13)11-3-5-12(6-4-11)17(21)22/h2-8,10H,1,9H2,(H,21,22)/b15-10-
InChiKey: HDWIFHNHYUITFB-GDNBJRDFSA-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

4-[5-[(Z)-(3-allyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]benzoic acid
4-[5-[(Z)-(3-allyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-2-furyl]benzoic acid
4-[5-[(Z)-(3-allyl-4-keto-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]benzoic acid
4-[5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
4-[5-[(3-allyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]benzoic acid
4-[5-[(3-allyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-2-furyl]benzoic acid
4-[5-[(3-allyl-4-keto-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]benzoic acid

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	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0095	0.1413	0.1404
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0065	0.0457	0.0457
Brugia malayi	Cathepsin L-like precursor	0.0095	0.1413	0.1413
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0065	0.0436	0.0426
Schistosoma mansoni	cathepsin F (C01 family)	0.0065	0.0457	0.0457
Giardia lamblia	Cathepsin B precursor	0.0065	0.0436	0.0232
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Leishmania major	cathepsin L-like protease	0.0095	0.1413	0.123
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0095	0.1413	0.1404
Echinococcus granulosus	cathepsin b	0.0162	0.3522	0.3515
Leishmania major	cathepsin L-like protease	0.0095	0.1413	0.123
Leishmania major	cathepsin L-like protease	0.0095	0.1413	0.123
Onchocerca volvulus		0.0095	0.1413	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0065	0.0436	0.0426
Schistosoma mansoni	cathepsin F (C01 family)	0.0095	0.1413	0.1413
Onchocerca volvulus		0.0095	0.1413	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0095	0.1413	0.1404
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0095	0.1413	0.1404
Onchocerca volvulus		0.0065	0.0457	0.3234
Brugia malayi	Cathepsin L-like precursor	0.0095	0.1413	0.1413
Plasmodium falciparum	proteasome subunit beta type-5	0.0366	1	1
Brugia malayi	Cathepsin L-like precursor	0.0095	0.1413	0.1413
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Echinococcus granulosus	survival motor neuron protein 1	0.025	0.6313	0.6309
Onchocerca volvulus		0.0095	0.1413	1
Entamoeba histolytica	cysteine proteinase, putative	0.0065	0.0457	0.0447
Brugia malayi	proteasome subunit beta type 2	0.0058	0.0209	0.0209
Echinococcus multilocularis	cathepsin b	0.0162	0.3522	0.3515
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0095	0.1413	0.1404
Plasmodium vivax	vivapain-2	0.0095	0.1413	0.1404
Echinococcus multilocularis	survival motor neuron protein 1	0.025	0.6313	0.6309
Trypanosoma cruzi	cysteine peptidase, putative	0.0095	0.1413	0.1404
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0095	0.1413	0.1404
Brugia malayi	Cathepsin L-like precursor	0.0095	0.1413	0.1413
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0051	0.0011	0.0011
Brugia malayi	Cathepsin L-like precursor	0.0065	0.0457	0.0457
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0058	0.0209	0.0209
Echinococcus multilocularis	cathepsin b	0.0162	0.3522	0.3515
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	0.3522	0.3522
Trypanosoma cruzi	20S proteasome subunit	0.0058	0.0209	0.0198
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0162	0.3522	0.3522
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0366	1	1
Echinococcus granulosus	cathepsin b	0.0162	0.3522	0.3515
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0095	0.1413	0.1404
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0095	0.1413	0.1404
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0058	0.0209	0.0198
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0366	1	1
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0058	0.0209	0.0209
Entamoeba histolytica	cysteine proteinase, putative	0.0095	0.1413	0.1404
Entamoeba histolytica	cysteine proteinase, putative	0.0095	0.1413	0.1404
Toxoplasma gondii	cathepsin B	0.0065	0.0436	0.0232
Echinococcus multilocularis	cysteine protease	0.0095	0.1413	0.1404
Toxoplasma gondii	proteasome subunit beta type, putative	0.0366	1	1
Leishmania major	cathepsin L-like protease	0.0095	0.1413	0.123
Echinococcus multilocularis	cathepsin L cysteine protease	0.0095	0.1413	0.1404
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0366	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0051	0.0011	0.0011
Onchocerca volvulus	Cathepsin L homolog	0.0095	0.1413	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0095	0.1413	0.1404
Trypanosoma cruzi	cysteine peptidase, putative	0.0095	0.1413	0.1404
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0366	1	1
Giardia lamblia	Cathepsin B precursor	0.0065	0.0436	0.0232
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0095	0.1413	0.123
Loa Loa (eye worm)	cysteine protease	0.0095	0.1413	0.123
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0058	0.0209	0.0198
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Echinococcus granulosus	proteasome prosome macropain	0.0366	1	1
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0058	0.0209	0.0198
Brugia malayi	Papain family cysteine protease containing protein	0.0095	0.1413	0.1413
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Loa Loa (eye worm)	hypothetical protein	0.025	0.6313	0.6235
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0366	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0095	0.1413	0.1404
Onchocerca volvulus		0.0095	0.1413	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Brugia malayi	Cathepsin L-like precursor	0.0065	0.0457	0.0457
Brugia malayi	cathepsin L-like precursor	0.0065	0.0457	0.0457
Echinococcus granulosus	cathepsin l1	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0065	0.0457	0.0447
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0065	0.0436	0.0436
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	0.3522	0.3522
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0162	0.3522	0.3515
Plasmodium vivax	vivapain-2	0.0095	0.1413	0.1404
Trypanosoma brucei	proteasome subunit beta type-2, putative	0.0058	0.0209	0.0198
Entamoeba histolytica	probable proteasome subunit beta type 2, putative	0.0058	0.0209	0.0198
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0366	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0095	0.1413	0.1404
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0095	0.1413	0.1404
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0457	0.0254
Loa Loa (eye worm)	fibroinase	0.0095	0.1413	0.123
Onchocerca volvulus		0.0095	0.1413	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0095	0.1413	0.1404
Brugia malayi	Cathepsin L-like precursor	0.0095	0.1413	0.1413
Loa Loa (eye worm)	ctsf protein	0.0095	0.1413	0.123
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0095	0.1413	0.1404
Brugia malayi	Cathepsin L-like precursor	0.0095	0.1413	0.1413
Leishmania major	cathepsin L-like protease	0.0095	0.1413	0.123
Onchocerca volvulus		0.0095	0.1413	1
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0366	1	1
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0366	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0457	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0457	0.0254
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Trypanosoma cruzi	cysteine peptidase, putative	0.0095	0.1413	0.1404
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0095	0.1413	0.1404
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0095	0.1413	0.1404
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0058	0.0209	0.0198
Echinococcus multilocularis	cysteine protease	0.0095	0.1413	0.1404
Onchocerca volvulus		0.0095	0.1413	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0095	0.1413	0.1404
Toxoplasma gondii	cathepsin CPL	0.0095	0.1413	0.123
Leishmania major	cathepsin L-like protease	0.0095	0.1413	0.123
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0065	0.0457	0.0447
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0065	0.0436	0.0232
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0095	0.1413	0.1404
Brugia malayi	Papain family cysteine protease containing protein	0.0051	0.0011	0.0011
Leishmania major	cathepsin L-like protease	0.0095	0.1413	0.123
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Loa Loa (eye worm)	cathepsin B	0.0065	0.0436	0.0232
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0095	0.1413	0.123
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0065	0.0436	0.0426
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0095	0.1413	0.1404
Echinococcus granulosus	cathepsin l1	0.0065	0.0457	0.0447
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0366	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0095	0.1413	0.123
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0051	0.0011	0.0011
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0366	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Trypanosoma cruzi	cysteine peptidase, putative	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Leishmania major	proteasome beta 5 subunit, putative	0.0366	1	1
Brugia malayi	hypothetical protein	0.025	0.6313	0.6313
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0366	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.0058	0.0209	0.0198
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0065	0.0457	0.0447
Leishmania major	cathepsin L-like protease	0.0095	0.1413	0.123
Onchocerca volvulus	Cathepsin L homolog	0.0095	0.1413	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0095	0.1413	0.1404
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0095	0.1413	0.1404
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1413	0.123
Brugia malayi	cathepsin B-like cysteine proteinase	0.0162	0.3522	0.3522
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0058	0.0209	0.0198
Giardia lamblia	Cathepsin B precursor	0.0065	0.0436	0.0232
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0366	1	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0095	0.1413	0.1404
Echinococcus multilocularis	cathepsin L cysteine protease	0.0095	0.1413	0.1404
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0095	0.1413	0.1404
Mycobacterium ulcerans	proteasome PrcB	0.0366	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.1413	0.1404
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0051	0.0011	0.0011
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0162	0.3522	0.3522
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3522	0.3384
Entamoeba histolytica	cysteine protease, putative	0.0095	0.1413	0.1404
Plasmodium falciparum	proteasome subunit beta type-2, putative	0.0058	0.0209	0.0198
Schistosoma mansoni	cathepsin F (C01 family)	0.0095	0.1413	0.1413
Onchocerca volvulus	Cathepsin F homolog	0.0095	0.1413	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)		Binding affinity to HSA by SPR method	ChEMBL.	17665895
Activity (ADMET)	0	Binding affinity to HSA by SPR method	ChEMBL.	17665895
Activity (functional)	0	Antibacterial activity against Escherichia coli tolC CGSC 5633 in presence of 1% HSA	ChEMBL.	17665895
Activity (ADMET)	>= 100 ug ml-1	Cytotoxicity against CHO cells	ChEMBL.	17665895
Inhibition (functional)	= 98 %	Inhibition of RNA polymerase sigma-70 transcription in Escherichia coli at 10 uM	ChEMBL.	17665895
Inhibition (functional)	= 98 %	Inhibition of RNA polymerase sigma-70 transcription in Escherichia coli at 10 uM	ChEMBL.	17665895
MIC (functional)	= 3.13 ug ml-1	Antibacterial activity against Staphylococcus epidermidis CIP 105777	ChEMBL.	17665895
MIC (functional)	= 3.13 ug ml-1	Antibacterial activity against Staphylococcus epidermidis RP62A	ChEMBL.	17665895
MIC (functional)	= 3.13 ug ml-1	Antibacterial activity against Staphylococcus epidermidis 48155	ChEMBL.	17665895
MIC (functional)	= 3.13 ug ml-1	Antibacterial activity against Bacillus anthracis 9131	ChEMBL.	17665895
MIC (functional)	= 6.25 ug ml-1	Antibacterial activity against Staphylococcus epidermidis 40004	ChEMBL.	17665895
MIC (functional)	= 12.5 ug ml-1	Antibacterial activity against Escherichia coli tolC CGSC 5633	ChEMBL.	17665895
MIC (functional)	= 12.5 ug ml-1	Antibacterial activity against Escherichia coli tolC CGSC 5633	ChEMBL.	17665895
MIC (functional)	>= 100 ug ml-1	Antibacterial activity against Staphylococcus aureus CIP 76.25	ChEMBL.	17665895
MIC (functional)	>= 100 ug ml-1	Antibacterial activity against multidrug resistant Staphylococcus aureus 49589	ChEMBL.	17665895
MIC (functional)	>= 100 ug ml-1	Antibacterial activity against Streptococcus pneumoniae CIP 103566	ChEMBL.	17665895
MIC (functional)	>= 100 ug ml-1	Antibacterial activity against Clostridium difficile DSM 1296	ChEMBL.	17665895
MIC (functional)	> 256 ug ml-1	Antibacterial activity against Escherichia coli 1411 by microdilution method	ChEMBL.	20660693
MIC (functional)	> 256 ug ml-1	Antibacterial activity against Escherichia coli 1411 by microdilution method in presence of 4 ug/ml PMBN	ChEMBL.	20660693
MIC (functional)	> 256 ug ml-1	Antibacterial activity against AcrAB-deficient Escherichia coli SM1411 by microdilution method	ChEMBL.	20660693

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: CHEMBL439032
PubChem: 1730609

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 432836