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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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GPCR

Name	Sphingosine 1-phosphate receptor 3
Species	Homo sapiens (Human)
Gene	S1PR3
Synonym	Sphingosine 1-phosphate receptor Edg-3 S1P3 receptor S1P3 S1P receptor Edg-3 S1P receptor 3 Endothelial differentiation G-protein coupled receptor 3 endothelial differentiation G protein-coupled receptor 3 edg3 [ Show all ]
Disease	Breast cancer
Length	378
Amino acid sequence	MATALPPRLQPVRGNETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRLVCNCLVRGRGARASPIQPALDPSRSKSSSSNNSSHSPKVKEDLPHTAPSSCIMDKNAALQNGIFCN
UniProt	Q99500
Protein Data Bank	N/A
GPCR-HGmod model	Q99500
3D structure model	This predicted structure model is from GPCR-EXP Q99500.
BioLiP	N/A
Therapeutic Target Database	T11241
ChEMBL	CHEMBL3892
IUPHAR	277
DrugBank	N/A

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	0.1 nM	PMID17113298	BindingDB,ChEMBL
EC50	0.398108 - 15.8489 nM	PMID11967257, PMID14747617	IUPHAR
EC50	1.4 nM	PMID16078855	BindingDB,ChEMBL
EC50	2.0 nM	PMID15982878	BindingDB,ChEMBL
EC50	3.57 nM	PMID26985316	ChEMBL
EC50	3.6 nM	PMID26985316	BindingDB
EC50	12.0 nM	PMID20337461	BindingDB,ChEMBL
EC50	35.0 nM	PMID25072873	BindingDB
EC50	35.1 nM	PMID25072873	ChEMBL
EC50	44.0 nM	MedChemComm, (2013) 4:9:1267	ChEMBL
ECmax	0.5 -	PMID17113298	ChEMBL
Emax	0.5 -	PMID15982878	ChEMBL
IC50	5.0 nM	PMID14747617	IUPHAR
IC50	6.3 nM	PMID15149705, PMID15615513	BindingDB,ChEMBL
Ki	13.0 nM	PMID15598563	BindingDB

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