TDR Targets

Basic information

Technical information

TDR Targets ID: 289875
Name: 3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxy- 3-phenylpropan-2-yl)-5-methyltriazolo[4,5-d]p yrimidin-7-amine
MW: 495.415 | Formula: C24H27BrN6O
H donors: 1 H acceptors: 4 LogP: 5.8 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COCC(Nc1nc(C)nc2c1nnn2c1ccc(cc1Br)C(C)C)Cc1ccccc1
InChi: 1S/C24H27BrN6O/c1-15(2)18-10-11-21(20(25)13-18)31-24-22(29-30-31)23(26-16(3)27-24)28-19(14-32-4)12-17-8-6-5-7-9-17/h5-11,13,15,19H,12,14H2,1-4H3,(H,26,27,28)
InChiKey: OJRQEHDWICWRRZ-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

N-(1-benzyl-2-methoxy-ethyl)-3-(2-bromo-4-isopropyl-phenyl)-5-methyl-triazolo[4,5-d]pyrimidin-7-amine
N-(1-benzyl-2-methoxyethyl)-3-(2-bromo-4-isopropylphenyl)-5-methyl-7-triazolo[4,5-d]pyrimidinamine
3-(2-bromo-4-propan-2-yl-phenyl)-N-(1-methoxy-3-phenyl-propan-2-yl)-5-methyl-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
(1-benzyl-2-methoxy-ethyl)-[3-(2-bromo-4-isopropyl-phenyl)-5-methyl-triazolo[4,5-d]pyrimidin-7-yl]amine
3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxy-3-phenylpropan-2-yl)-5-methyltriazolo[4,5-e]pyrimidin-7-amine
3-(2-bromo-4-isopropyl-phenyl)-N-[1-(methoxymethyl)-2-phenyl-ethyl]-5-methyl-triazolo[4,5-e]pyrimidin-7-amine
3-(2-bromo-4-isopropylphenyl)-N-[1-(methoxymethyl)-2-phenylethyl]-5-methyl-7-triazolo[4,5-e]pyrimidinamine
[1-(benzyl)-2-methoxy-ethyl]-[3-(2-bromo-4-isopropyl-phenyl)-5-methyl-triazolo[4,5-e]pyrimidin-7-yl]amine
3-(2-bromo-4-propan-2-yl-phenyl)-N-(1-methoxy-3-phenyl-propan-2-yl)-5-methyl-[1,2,3]triazolo[4,5-e]pyrimidin-7-amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	corticotropin releasing hormone receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR001879,Hormone receptor, extracellular,domain-containing	Get druggable targets OG5_130760	All targets in OG5_130760
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	Get druggable targets OG5_130760	All targets in OG5_130760
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	Get druggable targets OG5_130760	All targets in OG5_130760
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	Get druggable targets OG5_130760	All targets in OG5_130760
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130760	All targets in OG5_130760

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	corticotropin releasing hormone receptor 1	444 aa	445 aa	25.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	tubulin beta-1 chain	0.0025	0.0243	0.0243
Brugia malayi	Tubulin beta-1 chain	0.0025	0.0243	0.0243
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.0022	0.0148	0.0238
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.016	0.6219	1
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0022	0.0148	0.0181
Trypanosoma brucei	beta tubulin	0.0025	0.0243	0.0155
Loa Loa (eye worm)	proteasome subunit alpha type 6	0.0022	0.0148	0.0148
Brugia malayi	Proteasome A-type and B-type family protein	0.016	0.6219	0.6219
Schistosoma mansoni	proteasome subunit alpha 2 (T01 family)	0.0022	0.0148	0.0238
Echinococcus granulosus	Proteasome subunit alpha beta	0.0022	0.0148	0.0181
Echinococcus multilocularis	proteasome subunit alpha type 6	0.0022	0.0148	0.0181
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0025	0.0243	0.0155
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0243	0.0296
Echinococcus granulosus	proteasome prosome macropain subunit alpha	0.0022	0.0148	0.0181
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0022	0.0148	0.0238
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0243	0.0296
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0204	0.8182	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0025	0.0243	0.0296
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.016	0.6219	1
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.016	0.6219	1
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0243	0.039
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.016	0.6219	0.6219
Giardia lamblia	Beta tubulin	0.0025	0.0243	0.0155
Echinococcus granulosus	proteasome subunit alpha type 2	0.0022	0.0148	0.0181
Loa Loa (eye worm)	tubulin beta chain	0.0025	0.0243	0.0243
Echinococcus granulosus	tubulin subunit beta	0.0025	0.0243	0.0296
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0071	0.2301	0.3699
Brugia malayi	proteasome subunit beta type 3	0.0022	0.0148	0.0148
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0022	0.0148	0.0238
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.016	0.6219	1
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Plasmodium falciparum	tubulin beta chain	0.0025	0.0243	0.0155
Loa Loa (eye worm)	20S proteasome alpha5 subunit	0.0022	0.0148	0.0148
Trypanosoma cruzi	20S proteasome subunit	0.0071	0.2301	0.3546
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0243	0.039
Echinococcus multilocularis	beta tubulin	0.0025	0.0243	0.0296
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0243	0.0296
Brugia malayi	proteasome subunit alpha type 3	0.0022	0.0148	0.0148
Loa Loa (eye worm)	proteasome subunit beta type 2	0.0071	0.2301	0.2301
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0071	0.2301	0.3546
Schistosoma mansoni	proteasome catalytic subunit 1 (T01 family)	0.0022	0.0148	0.0238
Echinococcus multilocularis	proteasome subunit beta type 6	0.0022	0.0148	0.0181
Loa Loa (eye worm)	proteasome subunit beta type 1	0.0022	0.0148	0.0148
Echinococcus multilocularis	beta tubulin	0.0025	0.0243	0.0296
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0071	0.2301	0.3699
Brugia malayi	proteasome subunit beta type 1	0.0022	0.0148	0.0148
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0022	0.0148	0.0148
Onchocerca volvulus	Notchless protein homolog	0.0022	0.0148	0.5
Mycobacterium ulcerans	proteasome PrcB	0.016	0.6219	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0025	0.0243	0.0155
Trypanosoma cruzi	beta tubulin, putative	0.0025	0.0243	0.0155
Echinococcus granulosus	proteasome prosome macropain	0.016	0.6219	0.7601
Echinococcus granulosus	beta tubulin	0.0025	0.0243	0.0296
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.016	0.6219	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0025	0.0243	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0977	0.0977
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Loa Loa (eye worm)	tubulin beta-2A chain	0.0025	0.0243	0.0243
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0243	0.0296
Loa Loa (eye worm)	tubulin beta-4 chain	0.0025	0.0243	0.0243
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Loa Loa (eye worm)	proteasome subunit beta type 3	0.0022	0.0148	0.0148
Echinococcus granulosus	beta tubulin	0.0025	0.0243	0.0296
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0243	0.0296
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Trypanosoma brucei	beta tubulin	0.0025	0.0243	0.0155
Echinococcus granulosus	subfamily T1A non peptidase ue	0.0022	0.0148	0.0181
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0071	0.2301	0.3546
Toxoplasma gondii	beta-tubulin, putative	0.0025	0.0243	0.0155
Entamoeba histolytica	tubulin family protein	0.0025	0.0243	0.0155
Echinococcus multilocularis	subfamily T1A non peptidase ue	0.0022	0.0148	0.0181
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1818	0.1818
Echinococcus multilocularis	proteasome subunit alpha type 2	0.0022	0.0148	0.0181
Echinococcus granulosus	20S proteasome subunit alpha 6	0.0022	0.0148	0.0181
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Entamoeba histolytica	tubulin family protein	0.0025	0.0243	0.0155
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.0022	0.0148	0.0238
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0243	0.039
Trypanosoma brucei	beta tubulin	0.0025	0.0243	0.0155
Giardia lamblia	Beta tubulin	0.0025	0.0243	0.0155
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0022	0.0148	0.0181
Echinococcus multilocularis	proteasome subunit beta type 7	0.0022	0.0148	0.0181
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Loa Loa (eye worm)	PAS-3 protein	0.0022	0.0148	0.0148
Echinococcus multilocularis	proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta	0.0022	0.0148	0.0181
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0071	0.2301	0.2812
Brugia malayi	proteasome subunit alpha type 4	0.0022	0.0148	0.0148
Echinococcus multilocularis	proteasome (prosome macropain) subunit alpha	0.0022	0.0148	0.0181
Schistosoma mansoni	proteasome subunit beta 1 (T01 family)	0.0022	0.0148	0.0238
Plasmodium vivax	tubulin beta chain, putative	0.0025	0.0243	0.0155
Brugia malayi	beta-tubulin, identical	0.0025	0.0243	0.0243
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Echinococcus granulosus	tubulin beta 1 chain	0.0025	0.0243	0.0296
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0243	0.0296
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0022	0.0148	0.0181
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0243	0.0296
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.016	0.6219	1
Schistosoma mansoni	proteasome subunit beta 4 (T01 family)	0.0022	0.0148	0.0238
Plasmodium falciparum	proteasome subunit beta type-5	0.016	0.6219	1
Plasmodium vivax	proteasome subunit beta type-5, putative	0.016	0.6219	1
Giardia lamblia	Proteasome subunit beta type 2	0.0071	0.2301	0.3546
Giardia lamblia	Beta tubulin	0.0025	0.0243	0.0155
Brugia malayi	20S proteasome alpha5 subunit	0.0022	0.0148	0.0148
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.0071	0.2301	0.3546
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0071	0.2301	0.3546
Brugia malayi	Proteasome subunit alpha type 1	0.0022	0.0148	0.0148
Loa Loa (eye worm)	proteasome subunit alpha type 2	0.0022	0.0148	0.0148
Brugia malayi	Proteasome subunit alpha type 7-1	0.0022	0.0148	0.0148
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0204	0.8182	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0025	0.0243	0.0155
Brugia malayi	Proteasome A-type and B-type family protein	0.0022	0.0148	0.0148
Brugia malayi	proteasome subunit alpha type 6	0.0022	0.0148	0.0148
Trichomonas vaginalis	tubulin, putative	0.0025	0.0243	0.0155
Schistosoma mansoni	proteasome subunit alpha 7 (T01 family)	0.0022	0.0148	0.0238
Echinococcus multilocularis	tubulin beta 1 chain	0.0025	0.0243	0.0296
Toxoplasma gondii	beta tubulin	0.0025	0.0243	0.0155
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Brugia malayi	proteasome subunit alpha type 1	0.0022	0.0148	0.0148
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0022	0.0148	0.0148
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.016	0.6219	1
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0022	0.0148	0.0238
Loa Loa (eye worm)	proteasome subunit alpha type 7-1	0.0022	0.0148	0.0148
Schistosoma mansoni	hypothetical protein	0.0041	0.0977	0.157
Echinococcus granulosus	proteasome subunit beta t family	0.0022	0.0148	0.0181
Echinococcus granulosus	proteasome subunit beta type 7	0.0022	0.0148	0.0181
Echinococcus granulosus	proteasome subunit alpha type 6	0.0022	0.0148	0.0181
Echinococcus granulosus	proteasome prosome macropain subunit beta type	0.0022	0.0148	0.0181
Plasmodium falciparum	proteasome subunit beta type-2, putative	0.0071	0.2301	0.3546
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0025	0.0243	0.0155
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0243	0.0296
Loa Loa (eye worm)	BEN-1 protein	0.0025	0.0243	0.0243
Echinococcus granulosus	tubulin beta 4A class IVa	0.0025	0.0243	0.0296
Echinococcus granulosus	Proteasome subunit alpha type 7	0.0022	0.0148	0.0181
Loa Loa (eye worm)	beta-tubulin	0.0025	0.0243	0.0243
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0071	0.2301	0.2812
Leishmania major	proteasome beta 5 subunit, putative	0.016	0.6219	1
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0022	0.0148	0.0238
Schistosoma mansoni	proteasome subunit alpha 4 (T01 family)	0.0022	0.0148	0.0238
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0977	0.0977
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.016	0.6219	1
Leishmania major	proteasome beta 2 subunit, putative	0.0071	0.2301	0.3546
Toxoplasma gondii	proteasome subunit beta type, putative	0.016	0.6219	1
Loa Loa (eye worm)	BEN-1 protein	0.0025	0.0243	0.0243
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0243	0.0296
Echinococcus multilocularis	tubulin subunit beta	0.0025	0.0243	0.0296
Schistosoma mansoni	proteasome subunit alpha 1 (T01 family)	0.0022	0.0148	0.0238
Echinococcus multilocularis	Proteasome, subunit alpha beta	0.0022	0.0148	0.0181
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.0022	0.0148	0.0238
Echinococcus multilocularis	proteasome (prosome macropain) subunit beta type	0.0022	0.0148	0.0181
Brugia malayi	Proteasome A-type and B-type family protein	0.0022	0.0148	0.0148
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Loa Loa (eye worm)	proteasome subunit alpha type 1	0.0022	0.0148	0.0148
Entamoeba histolytica	probable proteasome subunit beta type 2, putative	0.0071	0.2301	0.3546
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0243	0.039
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0022	0.0148	0.0148
Brugia malayi	proteasome subunit beta type 2	0.0071	0.2301	0.2301
Loa Loa (eye worm)	proteasome subunit alpha type 3	0.0022	0.0148	0.0148
Trypanosoma brucei	beta tubulin	0.0025	0.0243	0.0155
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Trichomonas vaginalis	tubulin alpha chain, putative	0.0025	0.0243	0.0155
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0071	0.2301	0.3546
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.016	0.6219	1
Loa Loa (eye worm)	hypothetical protein	0.0245	1	1
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0243	0.039
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0022	0.0148	0.0181
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0243	0.039
Schistosoma mansoni	proteasome catalytic subunit 2 (T01 family)	0.0022	0.0148	0.0238
Schistosoma mansoni	proteasome subunit alpha 3 (T01 family)	0.0022	0.0148	0.0238
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0022	0.0148	0.0181
Brugia malayi	proteasome subunit alpha type 2	0.0022	0.0148	0.0148
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0243	0.0296
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Echinococcus multilocularis	proteasome (prosome, macropain)	0.016	0.6219	0.7601
Wolbachia endosymbiont of Brugia malayi	ATP-dependent protease peptidase subunit	0.0022	0.0148	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1818	0.1818
Trypanosoma brucei	proteasome subunit beta type-2, putative	0.0071	0.2301	0.3546
Brugia malayi	Proteasome A-type and B-type family protein	0.0022	0.0148	0.0148
Echinococcus granulosus	proteasome subunit beta type 6	0.0022	0.0148	0.0181
Leishmania major	beta tubulin	0.0025	0.0243	0.0155
Echinococcus multilocularis	20S proteasome subunit alpha 6	0.0022	0.0148	0.0181

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 36.7 nM	Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells	ChEMBL.	10072681
Ki (binding)	= 36.7 nM	Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells	ChEMBL.	10072681

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

PubChem: 10838946

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 289875