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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	Sphingosine 1-phosphate
Molecular formula	C18H38NO5P
IUPAC name	[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
Molecular weight	379.478
Hydrogen bond acceptor	6
Hydrogen bond donor	4
XlogP	1.9
Synonyms	(E)-D-erythro-2-amino-1-(dihydrogenphosphate)-4-octadecene-1,3-diol C18H38NO5P D07UGA LS-185514 SCHEMBL3886 Sphingosine 1-phosphic acid ZINC8860500 (2-amino-3-hydroxy-octadec-4-enoxy)phosphonic acid 4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen phosphate), (2S,3R,4E)- B6707 Epitope ID:161059 NCGC00161364-02 sphingosin-1-phosphat Sphingosine-1-Phosphate (d18:1) (2S,3R,4E)-2-amino-4-octadecene-1,3-diol 1-(dihydrogen phosphate) (2S,3R,E)-2-Amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate 4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen phosphate),(R-(R,S-(E)))- C06124 D-erythro-Sphingosine 1-phosphate, 96% I14-91220 S1P. Sphingosine 1-phosphate, >=95%, powder YP-005 1712AH AC1NR2K4 C1P(d18:1) DTXSID4037166 MolPort-003-850-277 Sphing-4-enine 1-phosphate Sphingosine, D-erythro-1-phosphate [(2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate (2S,3R,4E)-1-(dihydrogen phosphate)2-amino-4-Octadecene-1,3-diol 4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen phosphate), (R-(R,S-(E)))- BDBM50158348 CHEMBL225155 GTPL911 Phosphoric acid (2S,3R)-2-amino-3-hydroxy-4-octadecenyl ester Sphingosine 1 Phosphate SPN-1-P (2S,3R,4E)-2-Amino-4-octadecene-1,3-diol 1-(Dihydrogen phosphate) (2S,3R,E)-2-Amino-3-hydroxyoctadec-4-enyl dihydrogen phosphate C18-Sphingosine 1-phosphate D-erythro-Sphingosine-1-phosphate LMSP01050001 SCHEMBL2559423 Sphingosine 1-phosphate, >=98.0% (TLC) YVE187NJ1U 26993-30-6 AKOS024456554 CHEBI:37550 DUYSYHSSBDVJSM-KRWOKUGFSA-N NCGC00161364-01 Sphing-4-enine-1-phosphate sphingosine-1-phosphate [(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate 4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen phosphate), [R-[R,S-(E)]]- BML3-D06 D-erythro-sphingosine 1-phosphate HSCI1_000397 S1P UNII-YVE187NJ1U (2S,3R,4E)-2-Amino-4-octadecene-1,3-diol 1-phosphate [ Show all ]
Inchi Key	DUYSYHSSBDVJSM-KRWOKUGFSA-N
Inchi ID	InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
PubChem CID	5283560
ChEMBL	CHEMBL225155
IUPHAR	911
BindingDB	50158348
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	<90.0 %	PMID26924461	ChEMBL
Activity	60.0 %	PMID26924461	ChEMBL
Activity	100.0 %	PMID26924461	ChEMBL
EC50	0.027 nM	PMID20188554	BindingDB,ChEMBL
EC50	0.062 nM	PMID25516790	ChEMBL
EC50	0.062 nM	PMID25516790	BindingDB
EC50	0.1 nM	PMID20446681	BindingDB
EC50	0.1 nM	PMID20446681	ChEMBL
EC50	0.4 - 1.0 nM	PMID11705398, PMID17114004, PMID9765227, PMID11967257, PMID14732717	IUPHAR
EC50	0.55 nM	PMID17070046	BindingDB,ChEMBL
EC50	0.9 nM	PMID14505636	BindingDB,ChEMBL
EC50	2.8 nM	PMID26687487	BindingDB,ChEMBL
EC50	4.25 nM	PMID24900589	ChEMBL
EC50	4.5 nM	PMID15982878, PMID14505636	BindingDB,ChEMBL
EC50	5.6 nM	PMID20304639, PMID23245510	BindingDB,ChEMBL
EC50	7.9 nM	PMID19081720	BindingDB,ChEMBL
EC50	18.0 nM	PMID22104144	BindingDB,ChEMBL
EC50	20.0 nM	PMID15341948	BindingDB,ChEMBL
EC50	25.0 nM	PMID20446681	BindingDB
EC50	25.3 nM	PMID20446681	ChEMBL
Efficacy	91.0 %	PMID22104144	ChEMBL
Emax	1.0 -	PMID15982878	ChEMBL
IC50	0.16 nM	PMID15149705	BindingDB
IC50	0.16 nM	PMID15149705	ChEMBL
IC50	0.47 nM	PMID19081720	BindingDB,ChEMBL
IC50	0.67 nM	PMID15615513	BindingDB,ChEMBL
IC50	0.78 nM	PMID20304639	ChEMBL
Kd	0.39 - 13.2 nM	PMID10446161, PMID17170199	IUPHAR