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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	MLS000080860
Molecular formula	C16H16O5S2
IUPAC name	(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol
Molecular weight	352.419
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	1.4
Synonyms	SMR000043655 HMS2394J10 (Z)-3,4-bis(phenylsulfonyl)but-2-en-1-ol AC1NTW5P CHEMBL1465527 (Z)-3,4-bis(benzenesulfonyl)-2-buten-1-ol (Z)-3,4-dibesylbut-2-en-1-ol BDBM36923 cid_5389617 (Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol [ Show all ]
Inchi Key	AIAKDUWZCKEZRU-WJDWOHSUSA-N
Inchi ID	InChI=1S/C16H16O5S2/c17-12-11-16(23(20,21)15-9-5-2-6-10-15)13-22(18,19)14-7-3-1-4-8-14/h1-11,17H,12-13H2/b16-11-
PubChem CID	5389617
ChEMBL	CHEMBL1465527
IUPHAR	N/A
BindingDB	36923
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	<3000.0 nM	N/A	BindingDB
EC50	2210.0 nM	N/A	BindingDB
EC50	8678.0 nM	N/A	BindingDB

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