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GLASS

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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	SMR000102200
Molecular formula	C21H28N2O3
IUPAC name	4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
Molecular weight	356.466
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.7
Synonyms	4-[[4-(2,3-dimethylphenyl)piperazino]methyl]-2,6-dimethoxy-phenol cid_1377033 STK118900 AKOS005400819 MLS000105319 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2,6-dimethoxy-phenol Oprea1_187699 4-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-2,6-dimethoxyphenol HMS2398D24 ZINC55543493 BDBM31038 MLS002539668 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol CHEMBL1511639 AC1LQJ9F MCULE-5841664505 4-[[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl]-2,6-dimethoxyphenol CHEBI:122021 MolPort-002-083-982 [ Show all ]
Inchi Key	FMKSCNHGTVSCMD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H28N2O3/c1-15-6-5-7-18(16(15)2)23-10-8-22(9-11-23)14-17-12-19(25-3)21(24)20(13-17)26-4/h5-7,12-13,24H,8-11,14H2,1-4H3
PubChem CID	1377033
ChEMBL	CHEMBL1511639
IUPHAR	N/A
BindingDB	31038
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	<40000.0 nM	N/A	BindingDB

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