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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	SMR000204386
Molecular formula	C12H13NO5
IUPAC name	ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate
Molecular weight	251.238
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	2.4
Synonyms	CHEMBL1361821 MolPort-002-698-587 A1340/0060498 ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]ethanoate SR-01000089866-1 BDBM63203 MCULE-8526961317 ZINC4474188 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetic acid ethyl ester cid_5286552 AC1NR7WF ethyl {2-[(Z)-2-nitroethenyl]phenoxy}acetate STK673104 MLS000586023 2-[2-[(Z)-2-nitrovinyl]phenoxy]acetic acid ethyl ester ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate SR-01000089866 AKOS005593158 ethyl {2-[(Z)-2-nitrovinyl]phenoxy}acetate VU0268560-2 [ Show all ]
Inchi Key	AKHFFHDDAUYJKO-FPLPWBNLSA-N
Inchi ID	InChI=1S/C12H13NO5/c1-2-17-12(14)9-18-11-6-4-3-5-10(11)7-8-13(15)16/h3-8H,2,9H2,1H3/b8-7-
PubChem CID	5286552
ChEMBL	CHEMBL1361821
IUPHAR	N/A
BindingDB	N/A
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	3417.0 nM	PubChem BioAssay data set	ChEMBL

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