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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	MLS000051886
Molecular formula	C19H16ClN3O3
IUPAC name	2-[(4-chlorophenyl)carbamoylamino]-N-(furan-2-ylmethyl)benzamide
Molecular weight	369.805
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	3.5
Synonyms	2-[[(4-chloroanilino)-oxomethyl]amino]-N-(2-furanylmethyl)benzamide CBKinase1_011139 MolPort-001-908-286 AC1LMK22 CHEMBL1508615 ZINC872093 2-[(4-chlorophenyl)carbamoylamino]-N-(furan-2-ylmethyl)benzamide BDBM32790 MCULE-2905009348 2-{[(4-chlorophenyl)carbamoyl]amino}-N-(furan-2-ylmethyl)benzamide CBKinase1_023539 SMR000081021 2-({[(4-chlorophenyl)amino]carbonyl}amino)-N-(2-furylmethyl)benzamide AKOS000390626 cid_1131627 2-[3-(4-Chloro-phenyl)-ureido]-N-furan-2-ylmethyl-benzamide BRD-K38458168-001-01-7 STL119533 2-[(4-chlorophenyl)carbamoylamino]-N-(2-furfuryl)benzamide BAS 02498403 HMS2501E17 [ Show all ]
Inchi Key	ARCJTCXIQFJWDK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H16ClN3O3/c20-13-7-9-14(10-8-13)22-19(25)23-17-6-2-1-5-16(17)18(24)21-12-15-4-3-11-26-15/h1-11H,12H2,(H,21,24)(H2,22,23,25)
PubChem CID	1131627
ChEMBL	CHEMBL1508615
IUPHAR	N/A
BindingDB	32790
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	<16600.0 nM	N/A	BindingDB

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