TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 511.052 | Formula: C29H35ClN2O4
H donors: 2 H acceptors: 3 LogP: 5.64 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)CCc1ccc(c(c1)C#N)OC[C@@H](CNC(Cc1ccc2c(c1)cccc2)(C)C)O.Cl
InChi: 1S/C29H34N2O4.ClH/c1-4-34-28(33)14-11-21-10-13-27(25(15-21)18-30)35-20-26(32)19-31-29(2,3)17-22-9-12-23-7-5-6-8-24(23)16-22;/h5-10,12-13,15-16,26,31-32H,4,11,14,17,19-20H2,1-3H3;1H/t26-;/m1./s1
InChiKey: IFWPZKFWNGLFCD-UFTMZEDQSA-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	solute carrier family 6 (neurotransmitter transporter), member 4	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor beta 2, surface	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 3	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 2	Starlite/ChEMBL	References
Homo sapiens	calcium-sensing receptor	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Metabotropic glutamate receptor 7 precursor, putative	Get druggable targets OG5_127276	All targets in OG5_127276
Loa Loa (eye worm)	serotonin transporter b	Get druggable targets OG5_128364	All targets in OG5_128364
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	metabotropic glutamate receptor	Get druggable targets OG5_127276	All targets in OG5_127276
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Metabotropic glutamate receptor 7 precursor, putative	Get druggable targets OG5_127276	All targets in OG5_127276
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	solute carrier family 6 member 4	Get druggable targets OG5_128364	All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 4	630 aa	574 aa	31.5 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 2	617 aa	638 aa	32.5 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 3	620 aa	579 aa	33.2 %
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.005	0.0929	0.0929
Echinococcus granulosus	metabotropic glutamate receptor 5	0.003	0.0466	0.0466
Echinococcus multilocularis	neuroligin	0.0074	0.1496	0.1496
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1496	0.1496
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0135	0.0135
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0929	0.0929
Plasmodium falciparum	transporter, putative	0.005	0.0929	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0074	0.1496	0.5
Brugia malayi	metabotropic glutamate receptor type 2	0.003	0.0466	0.0466
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0074	0.1496	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0929	0.0929
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0929	0.0929
Onchocerca volvulus		0.0292	0.6613	1
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.0929	0.0929
Schistosoma mansoni	acetylcholinesterase	0.0074	0.1496	0.1496
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0074	0.1496	0.1496
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1496	0.1496
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0929	0.0929
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.0292	0.6613	0.6613
Loa Loa (eye worm)	carboxylesterase	0.0436	1	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0929	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0929	0.0929
Echinococcus granulosus	acetylcholinesterase	0.0436	1	1
Echinococcus granulosus	neuroligin	0.0074	0.1496	0.1496
Loa Loa (eye worm)	hypothetical protein	0.005	0.0929	0.0929
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1496	0.1496
Loa Loa (eye worm)	hypothetical protein	0.005	0.0929	0.0929
Loa Loa (eye worm)	hypothetical protein	0.003	0.0466	0.0466
Echinococcus granulosus	serotonin transporter	0.0292	0.6613	0.6613
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0016	0.0135	0.0135
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0929	0.0929
Echinococcus granulosus	acetylcholinesterase	0.0436	1	1
Onchocerca volvulus		0.0074	0.1496	0.2263
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0074	0.1496	0.1496
Schistosoma mansoni	BC026374 protein (S09 family)	0.0074	0.1496	0.1496
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1496	0.1496
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0929	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0074	0.1496	0.1496
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0929	0.0929
Loa Loa (eye worm)	hypothetical protein	0.0292	0.6613	0.6613
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.005	0.0929	0.0929
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.007	0.007
Onchocerca volvulus		0.005	0.0929	0.1406
Brugia malayi	Carboxylesterase family protein	0.0074	0.1496	0.1496
Schistosoma mansoni	sodium/chloride dependent transporter	0.0292	0.6613	0.6613
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0908	0.0908
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0074	0.1496	0.1496
Onchocerca volvulus		0.0074	0.1496	0.2263
Onchocerca volvulus		0.0074	0.1496	0.2263
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0674	0.0674
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.0929	0.5
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0016	0.0135	0.0135
Loa Loa (eye worm)	acetylcholinesterase 1	0.0436	1	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1496	0.1496
Onchocerca volvulus		0.005	0.0929	0.1406
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1496	0.1496
Schistosoma mansoni	metabotropic glutamate receptor	0.02	0.4457	0.4457
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.005	0.0929	0.0929
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0074	0.1496	0.5
Loa Loa (eye worm)	hypothetical protein	0.0436	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.007	0.007
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.005	0.0929	0.0929
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.007	0.007
Plasmodium vivax	amine transporter, putative	0.005	0.0929	0.5
Loa Loa (eye worm)	carboxylesterase	0.0074	0.1496	0.1496
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.0929	0.0929
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0016	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.005	0.0929	0.0929
Mycobacterium ulcerans	carboxylesterase, LipT	0.0074	0.1496	0.5
Loa Loa (eye worm)	carboxylesterase	0.0074	0.1496	0.1496
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0812	0.0812
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.0929	0.0929
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0436	1	1
Plasmodium falciparum	amino acid transporter, putative	0.005	0.0929	0.5
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.0929	0.0929
Trichomonas vaginalis	spcc417.12 protein, putative	0.0074	0.1496	1
Loa Loa (eye worm)	serotonin transporter b	0.0292	0.6613	0.6613
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0908	0.0908
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0074	0.1496	0.1496
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0812	0.0812
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0074	0.1496	0.1496
Onchocerca volvulus		0.0074	0.1496	0.2263
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0929	0.0929
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.007	0.007
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.0929	0.0929
Echinococcus granulosus	para nitrobenzyl esterase	0.0074	0.1496	0.1496
Loa Loa (eye worm)	norepinephrine transporter	0.0292	0.6613	0.6613
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0074	0.1496	0.1496
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.0929	0.0929
Brugia malayi	Receptor family ligand binding region containing protein	0.0016	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.005	0.0929	0.0929
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.0929	0.0929
Onchocerca volvulus		0.005	0.0929	0.1406
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.0929	0.0929
Echinococcus granulosus	BC026374 protein S09 family	0.0074	0.1496	0.1496
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.0929	0.0929
Toxoplasma gondii	hypothetical protein	0.005	0.0929	0.5
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.0929	0.0929
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0074	0.1496	0.1496
Plasmodium vivax	hypothetical protein, conserved	0.005	0.0929	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.003	0.0466	0.0466
Echinococcus granulosus	carboxylesterase 5A	0.0436	1	1
Toxoplasma gondii	hypothetical protein	0.005	0.0929	0.5
Loa Loa (eye worm)	hypothetical protein	0.0292	0.6613	0.6613
Brugia malayi	Carboxylesterase family protein	0.0074	0.1496	0.1496
Brugia malayi	Carboxylesterase family protein	0.0436	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0929	0.0929
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1496	0.1496
Echinococcus multilocularis	serotonin transporter	0.0292	0.6613	0.6613
Onchocerca volvulus		0.0074	0.1496	0.2263
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.0929	0.0929
Brugia malayi	hypothetical protein	0.005	0.0929	0.0929
Loa Loa (eye worm)	hypothetical protein	0.0436	1	1
Brugia malayi	Carboxylesterase family protein	0.0074	0.1496	0.1496
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0292	0.6613	0.6613
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.0929	0.0929
Loa Loa (eye worm)	hypothetical protein	0.0013	0.007	0.007
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.005	0.0929	0.0929
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.007	0.007
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0292	0.6613	0.6613
Schistosoma mansoni	sodium-dependent amino acid transporter	0.005	0.0929	0.0929
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0812	0.0812
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.005	0.0929	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0436	1	1
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.007	0.007
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0024	0.0331	0.0331
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.0929	0.0929
Brugia malayi	hypothetical protein	0.0074	0.1496	0.1496
Echinococcus multilocularis	acetylcholinesterase	0.0436	1	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0812	0.0812
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0292	0.6613	0.6613
Echinococcus multilocularis	acetylcholinesterase	0.0436	1	1
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.005	0.0929	0.0929
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0074	0.1496	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.0929	0.0929
Schistosoma mansoni	gliotactin	0.0074	0.1496	0.1496
Loa Loa (eye worm)	glutamate receptor	0.0016	0.0135	0.0135
Brugia malayi	Carboxylesterase family protein	0.0074	0.1496	0.1496
Loa Loa (eye worm)	glutamate receptor	0.0024	0.0331	0.0331
Treponema pallidum	sodium- and chloride- dependent transporter	0.0292	0.6613	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.0929	0.0929

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.003 nM	Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in human HEK293 4.0-7 cells by liquid scintillation counting	ChEMBL.	19821575
IC50 (functional)	= 0.034 nM	Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay	ChEMBL.	19821575
IC50 (binding)	= 0.037 nM	Inhibition of NET	ChEMBL.	19821575
IC50 (binding)	= 0.059 nM	Inhibition of DAT	ChEMBL.	19821575
IC50 (binding)	= 0.078 nM	Inhibition of SERT	ChEMBL.	19821575
IC50 (binding)	= 1.7 nM	Inhibition of human ERG	ChEMBL.	19821575
IC50 (ADMET)	= 3 nM	Inhibition of CYP2D6	ChEMBL.	19821575
IC50 (binding)	= 14 nM	Inhibition of beta2 adrenergic receptor	ChEMBL.	19821575

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: CHEMBL1204009

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 941023