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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	CHEMBL515603
Molecular formula	C22H23N2O6P
IUPAC name	[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)anilino]propyl] dihydrogen phosphate
Molecular weight	442.408
Hydrogen bond acceptor	7
Hydrogen bond donor	4
XlogP	-0.5
Synonyms	BDBM50249238 SCHEMBL14263186 (S)-2-amino-3-(4-(biphenyl-4-yloxy)phenylamino)-2-methyl-3-oxopropyl dihydrogen phosphate
Inchi Key	BPFTXGAARBAJDP-QFIPXVFZSA-N
Inchi ID	InChI=1S/C22H23N2O6P/c1-22(23,15-29-31(26,27)28)21(25)24-18-9-13-20(14-10-18)30-19-11-7-17(8-12-19)16-5-3-2-4-6-16/h2-14H,15,23H2,1H3,(H,24,25)(H2,26,27,28)/t22-/m0/s1
PubChem CID	11690779
ChEMBL	CHEMBL515603
IUPHAR	N/A
BindingDB	50249238
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	247.0 nM	PMID19282175	BindingDB,ChEMBL
IC50	186.0 nM	PMID19282175	BindingDB,ChEMBL

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