Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Sphingosine 1-phosphate receptor 1
Species	Homo sapiens (Human)
Gene	S1PR1
Synonym	Sphingosine 1-phosphate receptor Edg-1 S1P1 receptor S1P1 S1P receptor Edg-1 S1P receptor 1 CD363 EDG1 (Edg1) endothelial differentiation G protein-coupled receptor 1 Endothelial differentiation G-protein coupled receptor 1 [ Show all ]
Disease	Immune disorder Macular degeneration Hepatocellular carcinoma; Multiple scierosis Multiple scierosis Primary progressive multiple sclerosis Cutaneous lupus erythematosus Psoriasis Cardiovascular disorder Cancer Autoimmune diabetes Advanced non-small cell lung cancer Acne vulgaris Rheumatoid arthritis Inflammatory disease [ Show all ]
Length	382
Amino acid sequence	MGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS
UniProt	P21453
Protein Data Bank	3v2w
GPCR-HGmod model	P21453
3D structure model	This structure is from PDB ID 3v2w.
BioLiP	BL0214678
Therapeutic Target Database	T13852
ChEMBL	CHEMBL4333
IUPHAR	275
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	2-(S)-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol Mono(dihydrogen phosphate) Ester AS-16872 Fingolimod phosphate ester, S- rac FTY720 Phosphate FTY720 (S)-Phosphate ZINC14163159 (S)-FTY720-phosphate 1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, mono(dihydrogen phosphate) (ester), (2S)- 92YDM6122J D04IAF HY-15382 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol 1-(Dihydrogen Phosphate) BDBM23165 FT-0668884 SCHEMBL4267565 (S)-Fty 720P 402616-26-6 CHEMBL366208 FTY720-phosphate, (S)-2 [(2S)-2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate (S)-FTY720P 1093AH AOB5357 Fingolimod P MolPort-003-847-514 (+)-(S)-Fty 720 phosphate 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol Mono(dihydrogen phosphate) Ester C19H34NO5P FTY-720P UNII-92YDM6122J (S)-FTY720-P 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 [ 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	0.006 nM	PMID25516790	ChEMBL
EC50	0.006 nM	PMID25516790	BindingDB
EC50	0.012 nM	PMID20188554	BindingDB,ChEMBL
EC50	0.28 nM	PMID26924461	BindingDB
EC50	0.28 nM	PMID26924461	ChEMBL
EC50	0.3 nM	PMID16078855	BindingDB
EC50	0.3 nM	PMID16078855, PMID22583616	BindingDB,ChEMBL
EC50	0.37 nM	PMID24900318, PMID22405291	BindingDB,ChEMBL
EC50	0.4 nM	PMID26687487	BindingDB
EC50	0.4 nM	PMID26687487	ChEMBL
EC50	2.02 nM	PMID20188554	BindingDB,ChEMBL
EC50	3.981 nM	PMID26751273	ChEMBL
EC50	4.0 nM	PMID26751273	BindingDB
EC50	7.0 nM	PMID24909680	ChEMBL
EC50	7.0 nM	PMID24909680	BindingDB
EC50	19.95 nM	PMID26751273, PMID21838322	BindingDB,ChEMBL
EC50	20.0 nM	PMID26751273	BindingDB
Emax	99.0 %	PMID21838322	ChEMBL
Emax	101.0 %	PMID25516790	ChEMBL
IC50	0.28 nM	PMID24900286	BindingDB,ChEMBL
IC50	2.1 nM	PMID22119341	BindingDB,ChEMBL
Ki	2.1 nM	PMID15598563	BindingDB