TDR Targets

Basic information

Technical information

TDR Targets ID: 234865
Name: [(4E)-1-hydroxy-2-(hydroxymethyl)-4-[5-methyl -3-(2-methylpropyl)hexylidene]-5-oxopyrrolidi n-2-yl]methyl 2,2-dimethylpropanoate
MW: 397.549 | Formula: C22H39NO5
H donors: 2 H acceptors: 4 LogP: 5.04 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: OCC1(COC(=O)C(C)(C)C)C/C(=C\CC(CC(C)C)CC(C)C)/C(=O)N1O
InChi: 1S/C22H39NO5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-24,23(27)19(18)25)14-28-20(26)21(5,6)7/h9,15-17,24,27H,8,10-14H2,1-7H3/b18-9+
InChiKey: JOIAHOOKAXZFRR-GIJQJNRQSA-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

[(4E)-1-hydroxy-2-(hydroxymethyl)-4-(3-isobutyl-5-methyl-hexylidene)-5-oxo-pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
2,2-dimethylpropanoic acid [(4E)-1-hydroxy-2-(hydroxymethyl)-4-(3-isobutyl-5-methylhexylidene)-5-oxo-2-pyrrolidinyl]methyl ester
[(4E)-1-hydroxy-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxo-pyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
2,2-dimethylpropionic acid [(4E)-1-hydroxy-4-(3-isobutyl-5-methyl-hexylidene)-5-keto-2-methylol-pyrrolidin-2-yl]methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	protein kinase C, alpha	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Protein kinase C alpha type, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	Protein kinase C gamma type, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Brugia malayi	Protein kinase c protein 2	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	serine threonine protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	RNA directed DNA polymerase	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	Protein kinase C brain isozyme	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129482	All targets in OG5_129482
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	telomerase reverse transcriptase subunit	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	Protein kinase C, brain isozyme	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	Protein kinase C alpha type, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	RNA directed DNA polymerase	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	protein kinase C gamma type	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	Calcium-dependent protein kinase C, putative	Get druggable targets OG5_129482	All targets in OG5_129482

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 cruzi	hypothetical protein, conserved	0.0036	0.0018	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0023	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0026	0.004
Schistosoma mansoni	hypothetical protein	0.0048	0.005	0.0146
Loa Loa (eye worm)	hypothetical protein	0.013	0.0277	0.0427
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0048	0.005	0.005
Schistosoma mansoni	hypothetical protein	0.0048	0.005	0.0146
Onchocerca volvulus		0.0036	0.0018	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0292	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0038	0.0059
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0049	0.0055	0.0084
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0067	0.0103	0.0103
Echinococcus multilocularis	serine threonine protein kinase	0.0059	0.0083	0.0083
Brugia malayi	ADAMTS-like protease	0.0139	0.0303	0.0466
Loa Loa (eye worm)	matrixin family protein	0.2296	0.6293	0.9682
Schistosoma mansoni	neprilysin	0.0048	0.005	0.0146
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0182	0.0424	0.0653
Loa Loa (eye worm)	matrixin family protein	0.2371	0.6499	1
Brugia malayi	Reprolysin	0.0061	0.0088	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0018	0.0028
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.3632	1	1
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0135	0.0292	0.0449
Echinococcus granulosus	lysine specific demethylase 5A	0.0038	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0088	0.0135
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0018	0.5
Loa Loa (eye worm)	matrix metalloproteinase	0.1035	0.2792	0.4296
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.081	0.2168	0.6381
Brugia malayi	Matrixin family protein	0.1035	0.2792	0.4296
Loa Loa (eye worm)	hypothetical protein	0.0048	0.005	0.0077
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0182	0.0424	0.1195
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0059	0.009
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0118	0.0181
Brugia malayi	Peptidase family M13 containing protein	0.0182	0.0424	0.0653
Loa Loa (eye worm)	hypothetical protein	0.009	0.0168	0.0259
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.1117	0.302	0.8889
Loa Loa (eye worm)	jmjC domain-containing protein	0.0038	0.0023	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0107	0.0165
Loa Loa (eye worm)	hypothetical protein	0.1035	0.2792	0.4296
Echinococcus granulosus	peregrin	0.0032	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0182	0.0424	0.0653
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0301	0.0463
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0044	0.0041	0.012
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0301	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0033	0.005
Schistosoma mansoni	hypothetical protein	0.0048	0.005	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0301	0.0463
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0059	0.009
Brugia malayi	Hemopexin family protein	0.1253	0.3397	0.5227
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0059	0.0091
Giardia lamblia	PHD finger protein 15	0.003	0	0.5
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0189	0.0442	0.0442
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0018	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0292	0.0449
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.1261	0.3418	0.526
Brugia malayi	Matrixin family protein	0.1035	0.2792	0.4296
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0061	0.0088	0.0258
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0018	0.5
Echinococcus granulosus	RNA directed DNA polymerase	0.0048	0.005	0.005
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.1261	0.3418	1
Brugia malayi	Bromodomain containing protein	0.0032	0.0007	0.001
Schistosoma mansoni	hypothetical protein	0.0035	0.0014	0.0041
Schistosoma mansoni	hypothetical protein	0.0048	0.005	0.0146
Echinococcus granulosus	endothelin converting enzyme 1	0.0182	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0292	0.0449
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0018	0.5
Echinococcus multilocularis	adam	0.013	0.0277	0.0277
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0032	0.0032
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0018	1
Echinococcus granulosus	protein kinase C gamma type	0.0059	0.0083	0.0083
Schistosoma mansoni	hypothetical protein	0.0048	0.005	0.0146
Echinococcus multilocularis	subfamily M12B unassigned peptidase	0.0061	0.0088	0.0088
Brugia malayi	Protein kinase c protein 2	0.0057	0.0075	0.0115
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0092	0.0173	0.051
Leishmania major	hypothetical protein, conserved	0.0036	0.0018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0018	0.0028
Schistosoma mansoni	bromodomain containing protein	0.0064	0.0097	0.0284
Brugia malayi	peptidase family M13 containing protein	0.0044	0.0041	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0014	0.0021
Mycobacterium ulcerans	hydrolase	0.1261	0.3418	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0044	0.0041	0.012
Loa Loa (eye worm)	hypothetical protein	0.0143	0.0314	0.0483
Loa Loa (eye worm)	zinc metallopeptidase 4	0.0044	0.0041	0.0063
Brugia malayi	Matrixin family protein	0.1035	0.2792	0.4296
Loa Loa (eye worm)	hypothetical protein	0.1035	0.2792	0.4296
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0044	0.0041	0.012
Brugia malayi	beta-lactamase	0.0036	0.0018	0.0028
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0018	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0097	0.0188	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0301	0.0463
Schistosoma mansoni	endothelin-converting enzyme-related	0.0044	0.0041	0.012
Loa Loa (eye worm)	hypothetical protein	0.0182	0.0424	0.0653
Onchocerca volvulus		0.1253	0.3397	0.521
Brugia malayi	jmjC domain containing protein	0.0097	0.0188	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0088	0.0135
Schistosoma mansoni	jumonji domain containing protein	0.0077	0.0132	0.0389
Onchocerca volvulus		0.1035	0.2792	0.4282
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0018	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0452	0.1173	0.1805
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0092	0.0173	0.051
Schistosoma mansoni	ADAMTS14 peptidase (M12 family)	0.0061	0.0088	0.0258
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0017	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0018	0.0028
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0092	0.0173	0.051
Loa Loa (eye worm)	metalloprotease	0.0061	0.0088	0.0135
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0059	0.009
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0018	0.0028
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0048	0.005	0.0146
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0032	0.0032
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0018	0.0053
Mycobacterium leprae	PROBABLE HYDROLASE	0.1261	0.3418	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0018	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0301	0.0463
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0189	0.0442	0.1301
Trichomonas vaginalis	esterase, putative	0.0036	0.0018	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0097	0.0188	0.0188
Echinococcus multilocularis	RNA directed DNA polymerase	0.0048	0.005	0.005
Onchocerca volvulus	Matrix metalloproteinase homolog	0.2296	0.6293	0.9651
Schistosoma mansoni	adam (A disintegrin and metalloprotease	0.013	0.0277	0.0817
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0019	0.0019
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0018	0.5
Schistosoma mansoni	hypothetical protein	0.1253	0.3397	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0018	0.0028
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0018	0.5
Mycobacterium leprae	probable zinc metalloprotease	0.0182	0.0424	0.1195
Mycobacterium ulcerans	zinc metalloprotease	0.0182	0.0424	0.1195
Echinococcus multilocularis	endothelin converting enzyme 1	0.0182	0.0424	0.0424
Brugia malayi	Bromodomain containing protein	0.0076	0.013	0.02
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0061	0.0088	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0059	0.009
Brugia malayi	angiogenesis inhibito	0.0139	0.0303	0.0466
Brugia malayi	ADAM-TS Spacer 1 family protein	0.0452	0.1173	0.1805
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0092	0.0173	0.051
Loa Loa (eye worm)	reprolysin	0.0061	0.0088	0.0135
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0044	0.0041	0.012
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0092	0.0173	0.051
Brugia malayi	metalloprotease	0.0061	0.0088	0.0135
Loa Loa (eye worm)	hypothetical protein	0.1117	0.302	0.4646
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0292	0.0449
Brugia malayi	hypothetical protein	0.013	0.0277	0.0427
Onchocerca volvulus		0.009	0.0168	0.0258
Plasmodium falciparum	phd finger protein, putative	0.003	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0018	0.5
Echinococcus granulosus	subfamily M12B unassigned peptidase	0.0061	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0182	0.0424	0.0653
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0023	0.0067
Brugia malayi	jmjC domain containing protein	0.0038	0.0023	0.0035
Schistosoma mansoni	serine/threonine protein kinase	0.0067	0.0103	0.0303
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0189	0.0442	0.0442
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.0088	0.0135
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0599	0.158	0.2432
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0018	0.0018
Onchocerca volvulus	Matrilysin homolog	0.2378	0.652	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0014	0.0021
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0182	0.0424	0.1248
Onchocerca volvulus	Papilin homolog	0.0143	0.0314	0.0481
Loa Loa (eye worm)	hypothetical protein	0.0055	0.007	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0018	0.0028
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.0086	0.0086
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0018	0.0018
Toxoplasma gondii	peptidase family M13 protein	0.0182	0.0424	1
Schistosoma mansoni	hypothetical protein	0.0048	0.005	0.0146
Toxoplasma gondii	ABC1 family protein	0.0036	0.0018	0.0422
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0301	0.0463
Onchocerca volvulus		0.0036	0.0018	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0018	0.0028
Brugia malayi	Matrixin family protein	0.2371	0.6499	1
Loa Loa (eye worm)	hypothetical protein	0.1261	0.3418	0.526
Brugia malayi	Matrixin family protein	0.1035	0.2792	0.4296
Brugia malayi	beta-lactamase family protein	0.0036	0.0018	0.0028
Onchocerca volvulus		0.0036	0.0018	0.0027
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0231	0.0559	0.1591
Brugia malayi	Bromodomain containing protein	0.0039	0.0026	0.004
Echinococcus granulosus	Protein kinase C brain isozyme	0.0067	0.0103	0.0103
Schistosoma mansoni	endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase)	0.0044	0.0041	0.012
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0018	0.0028
Loa Loa (eye worm)	angiogenesis inhibito	0.007	0.0113	0.0174
Echinococcus granulosus	adam	0.013	0.0277	0.0277
Schistosoma mansoni	serine/threonine protein kinase	0.0067	0.0103	0.0303
Echinococcus multilocularis	peregrin	0.0032	0.0007	0.0007
Onchocerca volvulus	Matrilysin homolog	0.1035	0.2792	0.4282
Brugia malayi	Angiotensin-converting enzyme family protein	0.0599	0.158	0.2432
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0135	0.0292	0.0449

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 10430 nM	Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)	ChEMBL.	11728178
Ki (binding)	= 10430 nM	Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)	ChEMBL.	11728178
logP (ADMET)	= 4.64	Partition coefficient (logP)	ChEMBL.	11728178

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: CHEMBL138279
PubChem: 11025714

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 234865