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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	MLS000077136
Molecular formula	C12H11N3O6
IUPAC name	(5-acetamido-4-acetyloxy-2,1,3-benzoxadiazol-7-yl) acetate
Molecular weight	293.235
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	-0.1
Synonyms	(5-acetamido-4-acetyloxy-2,1,3-benzoxadiazol-7-yl) ethanoate AABQOSHDRSWHSN-UHFFFAOYSA-N BRD-K74606075-001-06-7 MLS000077136-02 ST50222775 4,7-diacetoxy-5-acetamidobenzofurazan acetic acid (6-acetamido-7-acetoxy-benzofurazan-4-yl) ester cid_597363 Oprea1_754679 5-Acetamido-4,7-diacetoxybenzofurazan BAS 00318833 MCULE-1440538947 SR-01000312822 153136-25-5 AC1LCA45 MLS002535974 STK838797 5-(acetylamino)-2,1,3-benzoxadiazole-4,7-diyl diacetate Acetic acid 7-acetoxy-5-acetylamino-benzo[1,2,5]oxadiazol-4-yl ester HMS1675E08 Oprea1_857504 (5-acetamido-4-acetyloxy-2,1,3-benzoxadiazol-7-yl) acetate 6-(acetylamino)-7-acetyloxybenzo[2,3-c]1,2,5-oxadiazol-4-yl acetate BDBM31042 SR-01000312822-1 acetic acid (5-acetamido-4-acetyloxy-2,1,3-benzoxadiazol-7-yl) ester CHEMBL1440703 MolPort-001-923-625 ZINC368832 5-(Acetylamino)-7-(acetyloxy)-2,1,3-benzoxadiazol-4-yl acetate # AKOS000676152 HMS2482I10 SMR000008576 [ Show all ]
Inchi Key	AABQOSHDRSWHSN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H11N3O6/c1-5(16)13-8-4-9(19-6(2)17)10-11(15-21-14-10)12(8)20-7(3)18/h4H,1-3H3,(H,13,16)
PubChem CID	597363
ChEMBL	CHEMBL1440703
IUPHAR	N/A
BindingDB	31042
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	5709.0 nM	N/A	BindingDB
EC50	6210.0 nM	N/A	BindingDB
EC50	7525.0 nM	N/A	BindingDB

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