TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 550.636 | Formula: C32H36F2N2O4
H donors: 2 H acceptors: 3 LogP: 7.24 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H]([C@@H](C(=O)N[C@H](C(=O)C(CCc1ccccc1)(F)F)Cc1ccccc1)NC(=O)OCc1ccccc1)C
InChi: 1S/C32H36F2N2O4/c1-3-23(2)28(36-31(39)40-22-26-17-11-6-12-18-26)30(38)35-27(21-25-15-9-5-10-16-25)29(37)32(33,34)20-19-24-13-7-4-8-14-24/h4-18,23,27-28H,3,19-22H2,1-2H3,(H,35,38)(H,36,39)/t23-,27+,28+/m1/s1
InChiKey: QDKGIYWZWDCRDG-UIUQJESISA-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
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0304	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0034	0.0456	0.0456
Echinococcus multilocularis	cathepsin L cysteine protease	0.0034	0.0456	0.0456
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0722	0.0722
Brugia malayi	aspartic protease BmAsp-2, identical	0.0022	0.003	0.003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0034	0.0456	0.1558
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.006	0.1345	0.1345
Trypanosoma cruzi	cysteine protease, putative	0.0022	0.0021	0.0021
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0022	0.003	0.003
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0057	0.1253	0.1253
Entamoeba histolytica	cysteine proteinase, putative	0.0034	0.0456	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0058	0.1304	0.1304
Echinococcus granulosus	cathepsin l1	0.0034	0.0456	0.0456
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0104	0.2902	1
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0022	0.003	0.003
Trypanosoma cruzi	cysteine peptidase, putative	0.0034	0.0456	0.0456
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.003	0.003
Plasmodium falciparum	plasmepsin IV	0.0058	0.1304	0.459
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.0456	0.1572
Onchocerca volvulus		0.0034	0.0456	0.9182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.0021	0.0021
Entamoeba histolytica	cysteine proteinase, putative	0.0034	0.0456	1
Onchocerca volvulus		0.0034	0.0456	0.9182
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0022	0.0021	0.0021
Echinococcus granulosus	cathepsin b	0.0304	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Echinococcus granulosus	cathepsin L	0.0022	0.0021	0.0021
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0022	0.0021	0.0021
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0159	0.0159
Onchocerca volvulus		0.0035	0.0494	1
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0159	0.3182
Echinococcus multilocularis	cathepsin b	0.0304	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0304	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.0456	0.1572
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0304	1	1
Plasmodium falciparum	plasmepsin III	0.0022	0.003	0.0031
Onchocerca volvulus		0.0034	0.0456	0.9182
Leishmania major	cathepsin L-like protease	0.0034	0.0456	0.1572
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.0456	0.1572
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.0456	0.1572
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0058	0.1304	0.4451
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0104	0.2902	1
Leishmania major	cathepsin L-like protease	0.0034	0.0456	0.1572
Plasmodium vivax	aspartyl proteinase, putative	0.0022	0.003	0.0105
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0456	0.1511
Onchocerca volvulus	Cathepsin L homolog	0.0034	0.0456	0.9182
Brugia malayi	hypothetical protein	0.0022	0.003	0.003
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0456	0.1511
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Plasmodium falciparum	plasmepsin VII	0.0022	0.003	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0456	0.0456
Onchocerca volvulus		0.0034	0.0456	0.9182
Loa Loa (eye worm)	calpain family protein 1	0.0057	0.1253	0.1253
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0034	0.0456	0.1558
Echinococcus granulosus	cathepsin b	0.0304	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.0456	0.1572
Plasmodium vivax	plasmepsin IV, putative	0.0058	0.1304	0.463
Plasmodium vivax	aspartyl proteinase, putative	0.0058	0.1304	0.463
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.0456	0.1572
Plasmodium vivax	unspecified product	0.0022	0.0021	0.0075
Toxoplasma gondii	cathepsin B	0.0104	0.2902	1
Plasmodium vivax	aspartyl protease, putative	0.0101	0.2815	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0159	0.0159
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Leishmania major	cathepsin L-like protease	0.0034	0.0456	0.1572
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0058	0.1304	0.1304
Trypanosoma cruzi	cysteine peptidase, putative	0.0034	0.0456	0.0456
Brugia malayi	calpain family protein 1	0.0057	0.1253	0.1253
Echinococcus granulosus	cathepsin l1	0.0026	0.0159	0.0159
Schistosoma mansoni	cathepsin D (A01 family)	0.0242	0.7805	0.7805
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Brugia malayi	Papain family cysteine protease containing protein	0.0034	0.0456	0.0456
Plasmodium vivax	aspartyl protease, putative	0.0101	0.2815	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0034	0.0456	0.0456
Onchocerca volvulus	Cathepsin F homolog	0.0034	0.0456	0.9182
Leishmania major	cysteine peptidase A (CPA)	0.0034	0.0456	0.1572
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0034	0.0456	0.0456
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0456	0.0456
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Leishmania major	cathepsin L-like protease	0.0034	0.0456	0.1572
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0456	0.0456
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0104	0.2902	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0021	0.0021
Entamoeba histolytica	cysteine protease, putative	0.0034	0.0456	1
Plasmodium falciparum	plasmepsin V	0.0022	0.003	0.0031
Onchocerca volvulus		0.0034	0.0456	0.9182
Giardia lamblia	Cathepsin B precursor	0.0104	0.2902	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0022	0.003	0.003
Echinococcus granulosus	cathepsin L cysteine protease	0.0022	0.0021	0.0021
Loa Loa (eye worm)	aspartyl protease 6	0.0022	0.003	0.003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0034	0.0456	0.1511
Schistosoma mansoni	cathepsin D (A01 family)	0.0242	0.7805	0.7805
Schistosoma mansoni	memapsin-2 (A01 family)	0.0022	0.003	0.003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0159	0.0481
Leishmania major	cathepsin L-like protease	0.0034	0.0456	0.1572
Trypanosoma cruzi	cysteine proteinase, putative	0.0022	0.0021	0.0021
Trypanosoma cruzi	cysteine proteinase, putative	0.0022	0.0021	0.0021
Onchocerca volvulus		0.0026	0.0159	0.2795
Brugia malayi	calpain family protein 1	0.0057	0.1253	0.1253
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.0021	0.0021
Toxoplasma gondii	aspartyl protease ASP1	0.0058	0.1304	0.4435
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0159	0.0481
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.006	0.1345	0.1345
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0159	0.0159
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0022	0.0021	0.0021
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0456	0.1511
Loa Loa (eye worm)	calpain family protein 1	0.0042	0.0722	0.0722
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0104	0.2902	0.2902
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.0456	0.1572
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.0456	0.1572
Schistosoma mansoni	cathepsin F (C01 family)	0.0034	0.0456	0.0456
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0456	0.1511
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0159	0.0159
Plasmodium vivax	vivapain-3	0.0022	0.0021	0.0075
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.003	0.003
Echinococcus multilocularis	cysteine protease	0.0034	0.0456	0.0456
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.003	0.003
Trypanosoma cruzi	cysteine peptidase, putative	0.0034	0.0456	0.0456
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0456	0.1511
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1304	0.1304
Echinococcus multilocularis	cathepsin L cysteine protease	0.0034	0.0456	0.0456
Giardia lamblia	Cathepsin B precursor	0.0104	0.2902	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0159	0.0159
Schistosoma mansoni	cathepsin F (C01 family)	0.0034	0.0456	0.0456
Leishmania major	cathepsin L-like protease	0.0034	0.0456	0.1572
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0058	0.1304	0.4435
Plasmodium falciparum	plasmepsin IX	0.0101	0.2815	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0456	0.1511
Plasmodium falciparum	plasmepsin II	0.0058	0.1304	0.459
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.0456	0.1572
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.003	0.003
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0456	0.0456
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.0456	0.1572
Echinococcus multilocularis	cathepsin b	0.0304	1	1
Plasmodium vivax	vivapain-2	0.0034	0.0456	0.162
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0304	1	1
Toxoplasma gondii	aspartyl protease ASP3	0.0101	0.2815	0.9697
Brugia malayi	Pepsin A precursor	0.0022	0.003	0.003
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0304	1	1
Echinococcus granulosus	cysteine protease	0.0022	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0304	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0456	0.1511
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0034	0.0456	0.1558
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0034	0.0456	0.0456
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.0456	0.1572
Plasmodium falciparum	plasmepsin VIII, putative	0.0022	0.003	0.0031
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.003	0.003
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0104	0.2902	0.2902
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.003	0.003
Trypanosoma cruzi	cysteine peptidase, putative	0.0034	0.0456	0.0456
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0456	0.0456
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0021	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0022	0.003	0.003
Leishmania major	cathepsin L-like protease	0.0034	0.0456	0.1572
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0058	0.1304	0.1304
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0494	0.0494
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0034	0.0456	0.0456
Onchocerca volvulus	Cathepsin L homolog	0.0034	0.0456	0.9182
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.006	0.1345	0.1345
Onchocerca volvulus		0.0034	0.0456	0.9182
Echinococcus multilocularis	calpain family protein 1, d	0.0042	0.0722	0.0722
Loa Loa (eye worm)	cathepsin B	0.0104	0.2902	0.2902
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0456	0.1511
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.006	0.1345	0.1345
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Echinococcus multilocularis	cathepsin L	0.0022	0.0021	0.0021
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0026	0.0159	0.0159
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.003	0.003
Plasmodium vivax	vivapain-1	0.0022	0.0021	0.0075
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0026	0.0159	0.0159
Toxoplasma gondii	cathepsin CPL	0.0034	0.0456	0.1485
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0022	0.0021	0.0021
Giardia lamblia	Cathepsin B precursor	0.0104	0.2902	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1253	0.1253
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0021	0.0072
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0456	0.1511
Plasmodium falciparum	plasmepsin VI	0.0058	0.1304	0.459
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0058	0.1304	0.1304
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0022	0.003	0.003
Loa Loa (eye worm)	hypothetical protein	0.005	0.1025	0.1025
Brugia malayi	cathepsin L-like precursor	0.0026	0.0159	0.0159
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0034	0.0456	0.1511
Echinococcus multilocularis	cysteine protease	0.0034	0.0456	0.0456
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0456	0.1511
Plasmodium falciparum	plasmepsin I	0.0058	0.1304	0.459
Brugia malayi	aspartic protease BmAsp-1, identical	0.0022	0.003	0.003
Plasmodium vivax	aspartyl protease, putative	0.0022	0.003	0.0105
Loa Loa (eye worm)	fibroinase	0.0034	0.0456	0.0456
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0034	0.0456	0.0456
Loa Loa (eye worm)	cysteine protease	0.0034	0.0456	0.0456
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0456	0.0456
Plasmodium vivax	vivapain-2	0.0034	0.0456	0.162
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0456	0.0456
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0034	0.0456	0.0456
Echinococcus granulosus	calpain A	0.006	0.1345	0.1345
Loa Loa (eye worm)	ctsf protein	0.0034	0.0456	0.0456
Plasmodium falciparum	plasmepsin X	0.0101	0.2815	1
Leishmania major	cathepsin L-like protease	0.0034	0.0456	0.1572
Onchocerca volvulus		0.0034	0.0456	0.9182
Plasmodium vivax	plasmepsin V, putative	0.0022	0.003	0.0105
Echinococcus multilocularis	calpain A	0.006	0.1345	0.1345
Brugia malayi	hypothetical protein	0.0022	0.003	0.003

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8.47	Binding affinity to HIV-1 protease	ChEMBL.	8021917
Log Ki (binding)	= 8.47	Binding affinity to HIV-1 protease	ChEMBL.	8021917

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 73082