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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	SMR000018340
Molecular formula	C20H18F3N7OS2
IUPAC name	2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
Molecular weight	493.527
Hydrogen bond acceptor	10
Hydrogen bond donor	1
XlogP	3.6
Synonyms	2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamide HMS2239B10 AC1NSIVF MLS000102590 2-[[5-[(1-methyl-2-pyrrolyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]thio]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide CHEMBL1508348 ZINC6549849 2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]thio]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide HMS3367K16 AKOS001828427 MolPort-007-646-617 2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide cid_5310414 MCULE-8109307970 2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide BDBM37497 [ Show all ]
Inchi Key	AAMKTOXFXJBWPT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H18F3N7OS2/c1-12-25-27-18(33-12)24-17(31)11-32-19-28-26-16(10-14-7-4-8-29(14)2)30(19)15-6-3-5-13(9-15)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,24,27,31)
PubChem CID	5310414
ChEMBL	N/A
IUPHAR	N/A
BindingDB	37497
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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