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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	CHEMBL2048287
Molecular formula	C23H15F3N4O4
IUPAC name	2-[7-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
Molecular weight	468.392
Hydrogen bond acceptor	10
Hydrogen bond donor	2
XlogP	4.5
Synonyms	ODAGRTXRMUHDND-UHFFFAOYSA-N 2-(7-(5-(3-Cyano-5-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid SCHEMBL2562414 BDBM50386853
Inchi Key	ODAGRTXRMUHDND-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H15F3N4O4/c24-23(25,26)33-15-6-11(10-27)5-14(7-15)22-29-21(30-34-22)13-2-4-18-17(8-13)16-3-1-12(9-19(31)32)20(16)28-18/h2,4-8,12,28H,1,3,9H2,(H,31,32)
PubChem CID	42630194
ChEMBL	CHEMBL2048287
IUPHAR	N/A
BindingDB	50386853
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	0.75 nM	PMID22633692	BindingDB,ChEMBL
EC50	1.1 nM	PMID22633692	BindingDB,ChEMBL
EC50	1.73 nM	PMID22633692	BindingDB,ChEMBL
EC50	36.0 nM	PMID22633692	BindingDB,ChEMBL
EC50	55.0 nM	PMID22633692	BindingDB,ChEMBL

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