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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	MLS000103088
Molecular formula	C17H20N2OS
IUPAC name	6-butylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
Molecular weight	300.42
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	3.2
Synonyms	AKOS005629641 Z56910212 6-(butylthio)-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile SMR000015788 2-(butylsulfanyl)-6-hydroxy-4-(2-methylphenyl)-4,5-dihydropyridine-3-carbonitrile AC1MXWOW HMS2251K09 STK826229 488827-24-3 AKOS016880672 MolPort-000-793-629 6-butylsulfanyl-4-(2-methylphenyl)-2-oxidanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile CHEMBL1570968 SR-01000110643 2-(butylthio)-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile AKOS001059233 MCULE-5880211262 STK849440 6-(butylthio)-2-keto-4-(o-tolyl)-3,4-dihydro-1H-pyridine-5-carbonitrile BDBM37490 MolPort-002-351-923 2-(butylsulfanyl)-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile 6-butylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile cid_3772589 SR-01000110643-1 [ Show all ]
Inchi Key	AAFJMTJWSYZCLD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H20N2OS/c1-3-4-9-21-17-15(11-18)14(10-16(20)19-17)13-8-6-5-7-12(13)2/h5-8,14H,3-4,9-10H2,1-2H3,(H,19,20)
PubChem CID	3772589
ChEMBL	CHEMBL1570968
IUPHAR	N/A
BindingDB	37490
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

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