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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	SMR000078951
Molecular formula	C21H22N2O3
IUPAC name	2-[3-(furan-2-carbonyl)indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
Molecular weight	350.418
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	3.6
Synonyms	2-[3-(furan-2-ylcarbonyl)-1H-indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone BDBM31348 MLS000065297 CHEMBL1581164 2-[3-(Furan-2-carbonyl)-indol-1-yl]-1-(2-methyl-piperidin-1-yl)-ethanone AKOS022012129 HMS3309J04 2-[3-(furan-2-ylcarbonyl)indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone CCG-119605 MLS002547371 2-furyl{1-[2-(2-methyl-1-piperidinyl)-2-oxoethyl]-1H-indol-3-yl}methanone AC1MGP7Y cid_2964527 STL505484 2-[3-(furan-2-carbonyl)indol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone BAS 08196794 MCULE-8647374477 2-[3-[2-furanyl(oxo)methyl]-1-indolyl]-1-(2-methyl-1-piperidinyl)ethanone MolPort-002-012-404 2-[3-(2-furoyl)indol-1-yl]-1-(2-methylpiperidino)ethanone AKOS000465637 HMS2165J19 [ Show all ]
Inchi Key	DDFKIBRAGFANTI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H22N2O3/c1-15-7-4-5-11-23(15)20(24)14-22-13-17(16-8-2-3-9-18(16)22)21(25)19-10-6-12-26-19/h2-3,6,8-10,12-13,15H,4-5,7,11,14H2,1H3
PubChem CID	2964527
ChEMBL	CHEMBL1581164
IUPHAR	N/A
BindingDB	31348
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	<49800.0 nM	N/A	BindingDB
IC50	<50000.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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