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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Sphingosine 1-phosphate receptor 5
Species	Homo sapiens (Human)
Gene	S1PR5
Synonym	Sphingosine 1-phosphate receptor Edg-8 S1P5 S1P receptor Edg-8 S1P5 receptor S1P receptor 5 NRG-1 nerve growth factor-regulated G-protein-coupled receptor 1 Endothelial differentiation G-protein-coupled receptor 8 endothelial differentiation G protein-coupled receptor 8 edg8 [ Show all ]
Disease	Multiple scierosis
Length	398
Amino acid sequence	MESGLLRPAPVSEVIVLHYNYTGKLRGARYQPGAGLRADAVVCLAVCAFIVLENLAVLLVLGRHPRFHAPMFLLLGSLTLSDLLAGAAYAANILLSGPLTLKLSPALWFAREGGVFVALTASVLSLLAIALERSLTMARRGPAPVSSRGRTLAMAAAAWGVSLLLGLLPALGWNCLGRLDACSTVLPLYAKAYVLFCVLAFVGILAAICALYARIYCQVRANARRLPARPGTAGTTSTRARRKPRSLALLRTLSVVLLAFVACWGPLFLLLLLDVACPARTCPVLLQADPFLGLAMANSLLNPIIYTLTNRDLRHALLRLVCCGRHSCGRDPSGSQQSASAAEASGGLRRCLPPGLDGSFSGSERSSPQRDGLDTSGSTGSPGAPTAARTLVSEPAAD
UniProt	Q9H228
Protein Data Bank	N/A
GPCR-HGmod model	Q9H228
3D structure model	This predicted structure model is from GPCR-EXP Q9H228.
BioLiP	N/A
Therapeutic Target Database	T50089
ChEMBL	CHEMBL2274
IUPHAR	279
DrugBank	BE0002432

Ligand

Name	Fingolimod phosphate
Molecular formula	C19H34NO5P
IUPAC name	[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
Molecular weight	387.457
Hydrogen bond acceptor	6
Hydrogen bond donor	4
XlogP	0.8
Synonyms	LRFKWQGGENFBFO-UHFFFAOYSA-N {2-amino-3-hydroxy-2-[2-(4-octylphenyl)ethyl]propoxy}phosphonic acid CHEMBL114606 FTY-720P Phosphoric acid mono-[2-amino-2-hydroxymethyl-4-(4-octyl-phenyl)-butyl]ester BCP10789 DTXSID20432703 FTY720 phosphate FTY720-phosphate, rac-2 SCHEMBL80475 2-amino-2-({[dihydroxy(oxido)-$l^{5}-phosphanyl]oxy}methyl)-4-(4-octylphenyl)butan-1-ol CHEBI:73420 FT-0668885 Phosphoric acid mono-[(R/S)-2-amino-2-hydroxymethyl-4-(4-octyl-phenyl)-butyl]ester 402615-91-2 CTK8E7738 FTY-P racFTY720 Phosphate BDBM23163 FTY720-P GTPL2924 [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate FTY-720-P Phosphoric acid mono-[2-amino-2-hydroxymethyl-4-(4-octyl-phenyl)-butyl] ester 402616-23-3 D06DYN FTY720 (R)-Phosphate FTY720-phosphate RT-013055 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl dihydrogen phosphate BDBM50152337 fingolimod-P [ Show all ]
Inchi Key	LRFKWQGGENFBFO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)
PubChem CID	9908268
ChEMBL	CHEMBL114606
IUPHAR	2924
BindingDB	23163
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	0.301995 - 6.30958 nM	PMID17114004, PMID11967257, PMID14747617	IUPHAR
EC50	0.4 nM	PMID26985316	ChEMBL
EC50	0.4 nM	PMID26985316	BindingDB
EC50	3.4 nM	PMID26509640	ChEMBL
EC50	4.0 nM	PMID17113298	BindingDB,ChEMBL
EC50	4.9 nM	PMID16078855	BindingDB,ChEMBL
EC50	11.0 nM	PMID26509640	ChEMBL
EC50	40.0 nM	PMID15982878	BindingDB,ChEMBL
ECmax	0.56 -	PMID17113298	ChEMBL
Emax	0.56 -	PMID15982878	ChEMBL
IC50	0.6 nM	PMID14747617	IUPHAR
IC50	0.77 nM	PMID15615513	BindingDB,ChEMBL
Ki	4.2 nM	PMID15598563	BindingDB

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