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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 3
Species	Homo sapiens (Human)
Gene	S1PR3
Synonym	Sphingosine 1-phosphate receptor Edg-3 S1P3 receptor S1P3 S1P receptor Edg-3 S1P receptor 3 Endothelial differentiation G-protein coupled receptor 3 endothelial differentiation G protein-coupled receptor 3 edg3 [ Show all ]
Disease	Breast cancer
Length	378
Amino acid sequence	MATALPPRLQPVRGNETLREHYQYVGKLAGRLKEASEGSTLTTVLFLVICSFIVLENLMVLIAIWKNNKFHNRMYFFIGNLALCDLLAGIAYKVNILMSGKKTFSLSPTVWFLREGSMFVALGASTCSLLAIAIERHLTMIKMRPYDANKRHRVFLLIGMCWLIAFTLGALPILGWNCLHNLPDCSTILPLYSKKYIAFCISIFTAILVTIVILYARIYFLVKSSSRKVANHNNSERSMALLRTVVIVVSVFIACWSPLFILFLIDVACRVQACPILFKAQWFIVLAVLNSAMNPVIYTLASKEMRRAFFRLVCNCLVRGRGARASPIQPALDPSRSKSSSSNNSSHSPKVKEDLPHTAPSSCIMDKNAALQNGIFCN
UniProt	Q99500
Protein Data Bank	N/A
GPCR-HGmod model	Q99500
3D structure model	This predicted structure model is from GPCR-EXP Q99500.
BioLiP	N/A
Therapeutic Target Database	T11241
ChEMBL	CHEMBL3892
IUPHAR	277
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	BAS 00318833 MCULE-1440538947 SR-01000312822 5-Acetamido-4,7-diacetoxybenzofurazan AC1LCA45 MLS002535974 STK838797 153136-25-5 Acetic acid 7-acetoxy-5-acetylamino-benzo[1,2,5]oxadiazol-4-yl ester HMS1675E08 Oprea1_857504 5-(acetylamino)-2,1,3-benzoxadiazole-4,7-diyl diacetate BDBM31042 SR-01000312822-1 (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 acetic acid (5-acetamido-4-acetyloxy-2,1,3-benzoxadiazol-7-yl) ester CHEMBL1440703 MolPort-001-923-625 ZINC368832 AKOS000676152 HMS2482I10 SMR000008576 5-(Acetylamino)-7-(acetyloxy)-2,1,3-benzoxadiazol-4-yl acetate # BRD-K74606075-001-06-7 MLS000077136-02 ST50222775 (5-acetamido-4-acetyloxy-2,1,3-benzoxadiazol-7-yl) ethanoate AABQOSHDRSWHSN-UHFFFAOYSA-N acetic acid (6-acetamido-7-acetoxy-benzofurazan-4-yl) ester cid_597363 Oprea1_754679 4,7-diacetoxy-5-acetamidobenzofurazan [ 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
IC50	1821.0 nM	N/A	BindingDB

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