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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	CHEMBL3954502
Molecular formula	C25H29N3O4
IUPAC name	N-[2-(hydroxymethyl)-7-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]acetamide
Molecular weight	435.524
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	3.4
Synonyms	SCHEMBL16593859 US9315492, 25 BDBM221924
Inchi Key	AICSALBSALSCEK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H29N3O4/c1-15(2)31-22-8-7-19(11-16(22)3)23-27-28-24(32-23)20-6-5-18-9-10-25(14-29,26-17(4)30)13-21(18)12-20/h5-8,11-12,15,29H,9-10,13-14H2,1-4H3,(H,26,30)
PubChem CID	117974195
ChEMBL	CHEMBL3954502
IUPHAR	N/A
BindingDB	221924
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	45.5 nM	, None	BindingDB,ChEMBL

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