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GLASS

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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	(S) FTY720 Phosphate
Molecular formula	C19H34NO5P
IUPAC name	[(2S)-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	(S)-Fty 720P 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol 1-(Dihydrogen Phosphate) BDBM23165 FT-0668884 SCHEMBL4267565 (S)-FTY720P 402616-26-6 CHEMBL366208 FTY720-phosphate, (S)-2 [(2S)-2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate (+)-(S)-Fty 720 phosphate 1093AH AOB5357 Fingolimod P MolPort-003-847-514 (S)-FTY720-P 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol Mono(dihydrogen phosphate) Ester C19H34NO5P FTY-720P UNII-92YDM6122J 1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, 1-(dihydrogen phosphate), (2S)- CS-0006041 GTPL6996 [(2S)-2-amino-3-hydroxy-2-[2-(4-octylphenyl)ethyl]propoxy]phosphonic acid 2-(S)-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol Mono(dihydrogen phosphate) Ester AS-16872 Fingolimod phosphate ester, S- rac FTY720 Phosphate (S)-FTY720-phosphate FTY720 (S)-Phosphate ZINC14163159 1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, mono(dihydrogen phosphate) (ester), (2S)- 92YDM6122J D04IAF HY-15382 [ Show all ]
Inchi Key	LRFKWQGGENFBFO-IBGZPJMESA-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)/t19-/m0/s1
PubChem CID	11452022
ChEMBL	CHEMBL366208
IUPHAR	6996
BindingDB	23165
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	0.134 nM	PMID20188554	BindingDB,ChEMBL
EC50	2.0 nM	PMID24909680	ChEMBL
EC50	2.0 nM	PMID24909680	BindingDB
EC50	3.0 nM	PMID22583616	BindingDB,ChEMBL
EC50	3.1 nM	PMID16078855	BindingDB,ChEMBL
EC50	3.1 nM	PMID17114004	IUPHAR
EC50	3.3 nM	PMID24900318, PMID22405291	BindingDB,ChEMBL
EC50	5.0 nM	PMID26751273	BindingDB
EC50	5.01 nM	PMID21838322	BindingDB
EC50	5.012 nM	PMID21838322, PMID26751273	ChEMBL
EC50	27.0 nM	PMID22104144	BindingDB,ChEMBL
EC50	27.84 nM	PMID20188554	BindingDB,ChEMBL
EC50	94.0 nM	PMID26687487	BindingDB,ChEMBL
Efficacy	35.0 %	PMID22104144	ChEMBL
Emax	62.0 %	PMID21838322	ChEMBL
IC50	6.3 nM	PMID24900286	BindingDB,ChEMBL
IC50	23.0 nM	PMID22119341	BindingDB,ChEMBL
Ki	5.9 nM	PMID15598563	BindingDB

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