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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	CHEMBL187692
Molecular formula	C21H44NO2P
IUPAC name	methyl-[2-(6-tridecylpiperidin-2-yl)ethyl]phosphinic acid
Molecular weight	373.562
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	4.2
Synonyms	Methyl-[2-(6-tridecyl-piperidin-2-yl)-ethyl]-phosphinic acid BDBM50152323
Inchi Key	CDEPDWBJGIUHRS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H44NO2P/c1-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-17-21(22-20)18-19-25(2,23)24/h20-22H,3-19H2,1-2H3,(H,23,24)
PubChem CID	44394212
ChEMBL	CHEMBL187692
IUPHAR	N/A
BindingDB	50152323
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	4.9 nM	PMID15341940	BindingDB,ChEMBL
IC50	16.0 nM	PMID15341940	BindingDB,ChEMBL

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