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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	CHEMBL2018573
Molecular formula	C28H25F2N5O3
IUPAC name	(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(triazol-2-yl)acetyl]pyrrolidine-2-carboxamide
Molecular weight	517.537
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	4.9
Synonyms	ACUYMTWKMROFBQ-IBVKSMDESA-N (2S,4R)-1-(2-(2H-1,2,3-triazol-2-yl)acetyl)-4-(4-fluorobenzyl)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide BDBM50380413 SCHEMBL1374763
Inchi Key	ACUYMTWKMROFBQ-IBVKSMDESA-N
Inchi ID	InChI=1S/C28H25F2N5O3/c29-21-3-1-19(2-4-21)15-20-16-26(34(17-20)27(36)18-35-31-13-14-32-35)28(37)33-23-7-11-25(12-8-23)38-24-9-5-22(30)6-10-24/h1-14,20,26H,15-18H2,(H,33,37)/t20-,26+/m1/s1
PubChem CID	45377016
ChEMBL	CHEMBL2018573
IUPHAR	N/A
BindingDB	50380413
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	4.8 nM	PMID22214363	BindingDB,ChEMBL
IC50	21.0 nM	PMID22214363	BindingDB,ChEMBL

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