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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	CHEMBL444799
Molecular formula	C21H17F2N3O3S
IUPAC name	3-[4-[5-[3-cyano-4-(2,2-difluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid
Molecular weight	429.442
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	4.4
Synonyms	BDBM50186385 SCHEMBL14018896 3-(4-(5-(3-cyano-4-(2,2-difluoroethoxy)phenyl)-1,3,4-thiadiazol-2-yl)-3-methylphenyl)propanoic acid
Inchi Key	ADFZDDOZOYZYOJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H17F2N3O3S/c1-12-8-13(3-7-19(27)28)2-5-16(12)21-26-25-20(30-21)14-4-6-17(15(9-14)10-24)29-11-18(22)23/h2,4-6,8-9,18H,3,7,11H2,1H3,(H,27,28)
PubChem CID	44412993
ChEMBL	CHEMBL444799
IUPHAR	N/A
BindingDB	50186385
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	1.1 nM	PMID16682185	BindingDB,ChEMBL

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