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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	CHEMBL1938927
Molecular formula	C26H24FN3O2S
IUPAC name	1-[[3-fluoro-4-[6-(1-pyridin-2-ylpropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
Molecular weight	461.555
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	2.6
Synonyms	BDBM50361881
Inchi Key	ADQHYBHAWCALRO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H24FN3O2S/c1-2-19(22-5-3-4-10-28-22)17-7-9-23-24(12-17)33-25(29-23)20-8-6-16(11-21(20)27)13-30-14-18(15-30)26(31)32/h3-12,18-19H,2,13-15H2,1H3,(H,31,32)
PubChem CID	57402358
ChEMBL	CHEMBL1938927
IUPHAR	N/A
BindingDB	50361881
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	2060.0 nM	PMID22100314	BindingDB,ChEMBL
EC50	9750.0 nM	PMID22100314	BindingDB,ChEMBL
Efficacy	30.0 %	PMID22100314	ChEMBL
Efficacy	82.0 %	PMID22100314	ChEMBL

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