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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	MLS000392370
Molecular formula	C22H17Cl2NO3
IUPAC name	[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
Molecular weight	414.282
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	6.0
Synonyms	AC1MR7TE [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate HMS2533N03 2-chlorobenzoic acid [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] ester MolPort-005-883-520 AKOS007957733 CHEMBL1330917 [2-[(3-chloranyl-4-methyl-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 2-chloranylbenzoate MCULE-2813984963 SMR000261384 BDBM31362 cid_3513763 2-chlorobenzoic acid [2-(3-chloro-4-methyl-anilino)-2-keto-1-phenyl-ethyl] ester [ Show all ]
Inchi Key	FVHMFLPNHMJOMS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H17Cl2NO3/c1-14-11-12-16(13-19(14)24)25-21(26)20(15-7-3-2-4-8-15)28-22(27)17-9-5-6-10-18(17)23/h2-13,20H,1H3,(H,25,26)
PubChem CID	3513763
ChEMBL	CHEMBL1330917
IUPHAR	N/A
BindingDB	31362
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	9236.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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