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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	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	BDBM23163 FTY720-P racFTY720 Phosphate FTY-720-P GTPL2924 [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate 402616-23-3 D06DYN FTY720 (R)-Phosphate Phosphoric acid mono-[2-amino-2-hydroxymethyl-4-(4-octyl-phenyl)-butyl] ester BDBM50152337 fingolimod-P FTY720-phosphate RT-013055 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl dihydrogen phosphate CHEMBL114606 FTY-720P LRFKWQGGENFBFO-UHFFFAOYSA-N {2-amino-3-hydroxy-2-[2-(4-octylphenyl)ethyl]propoxy}phosphonic acid BCP10789 DTXSID20432703 FTY720 phosphate Phosphoric acid mono-[2-amino-2-hydroxymethyl-4-(4-octyl-phenyl)-butyl]ester CHEBI:73420 FT-0668885 FTY720-phosphate, rac-2 SCHEMBL80475 2-amino-2-({[dihydroxy(oxido)-$l^{5}-phosphanyl]oxy}methyl)-4-(4-octylphenyl)butan-1-ol 402615-91-2 CTK8E7738 FTY-P Phosphoric acid mono-[(R/S)-2-amino-2-hydroxymethyl-4-(4-octyl-phenyl)-butyl]ester [ 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.

Parameter	Value	Reference	Database source
Activity	1.2 nM	PMID24900589	ChEMBL
Activity	13.3 nM	PMID24900589	ChEMBL
EC50	0.005 nM	PMID26985316	BindingDB
EC50	0.005 nM	PMID26985316	ChEMBL
EC50	0.0056 nM	PMID26985316	ChEMBL
EC50	0.0056 nM	PMID26985316	BindingDB
EC50	0.07 nM	PMID26985316	BindingDB
EC50	0.07 nM	PMID26985316	ChEMBL
EC50	0.3 nM	PMID15615513	BindingDB,ChEMBL
EC50	0.3 nM	PMID17114004, PMID14747617	IUPHAR
EC50	0.316228 - 7.94328 nM	PMID17055593, PMID17114004, PMID11967257, PMID14747617	IUPHAR
EC50	0.35 nM	PMID20337461	BindingDB,ChEMBL
EC50	0.377 nM	PMID26985316	BindingDB
EC50	0.377 nM	PMID26985316	ChEMBL
EC50	1.2 nM	PMID16078855	BindingDB,ChEMBL
EC50	1.3 nM	PMID15982878, PMID17113298	BindingDB,ChEMBL
EC50	9.1 nM	PMID25072873	BindingDB,ChEMBL
EC50	14.0 nM	MedChemComm, (2013) 4:9:1267	ChEMBL
Emax	1.0 %	PMID17113298	ChEMBL
Emax	1.0 -	PMID15982878	ChEMBL
Emax	100.0 %	PMID26985316	ChEMBL
IC50	0.014 nM	PMID26985316	ChEMBL
IC50	0.014 nM	PMID26985316	BindingDB
IC50	0.28 nM	PMID15149705, PMID15615513	BindingDB,ChEMBL
IC50	0.3 nM	PMID14747617	IUPHAR
Ki	4.1 nM	PMID15598563	BindingDB