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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	3-acetyl-7-hydroxy-2H-chromen-2-one
Molecular formula	C11H8O4
IUPAC name	3-acetyl-7-hydroxychromen-2-one
Molecular weight	204.181
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	1.4
Synonyms	MLS000777662 TC-071471 2H-1-Benzopyran-2-one,3-acetyl-7-hydroxy- 3-acetyl-7-hydroxychromen-2-one AJ-09056 C-46757 DTXSID20419817 SBB014460 3-acetyl-7-hydroxy-2-oxochromene 3-acetyl-umbelliferone, for fluorescence AX8083555 CHEMBL153064 FT-0660659 KB-234481 ST4140159 10441-27-7 3-Acetyl-7-hydroxy-chromen-2-one AB00073948-01 BDBM50096008 D09BVA MolPort-000-820-976 ZB001418 3-acethyl-umbelliferone 3-Acetyl-7-hydroxycoumarin AKOS000275988 CBDivE_005922 EU-0017123 SCHEMBL592707 3-acetylumbelliferone BBL005231 cid_5392139 I14-33534 MCULE-4560602489 STK365153 2H-1-Benzopyran-2-one, 3-acetyl-7-hydroxy- 3-acetyl-7-hydroxy-chromen-2-one ,98% AC1NU0NR BRQZHMHHZLRXOO-UHFFFAOYSA-N DB-059132 RP26078 ZINC47516 3-Acetyl-7-Hydroxy-1H-Chromen-2-One 3-Acetyl-umbelliferone ASIS-0097 F0110-0011 SMR000414056 0991AA 3-acetyl-7-hydroxy-2h-chromen-2-one ,98% BB_NC-01216 CTK4A3026 J-511501 [ Show all ]
Inchi Key	BRQZHMHHZLRXOO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C11H8O4/c1-6(12)9-4-7-2-3-8(13)5-10(7)15-11(9)14/h2-5,13H,1H3
PubChem CID	5392139
ChEMBL	CHEMBL153064
IUPHAR	N/A
BindingDB	50096008
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	4140.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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