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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	MLS000043821
Molecular formula	C16H11ClFN5O
IUPAC name	4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
Molecular weight	343.746
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	2.9
Synonyms	MolPort-002-711-049 TimTec1_003735 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine Furazan-3-amine, 4-[1-(2-chloro-4-fluorobenzyl)-2-benzimidazolyl]- SMR000021032 4-[1-(2-chloro-4-fluorobenzyl)-1H-1,3-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine AC1LBTJD MCULE-6180363662 ST051397 4-[1-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine BDBM37418 Oprea1_753363 ZINC35182 4-{1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl}-1,2,5-oxadiazole-3-yl amine CHEMBL1390396 HMS1544J17 SR-01000534306 4-[1-(2-Chloro-4-fluorobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine AKOS001757234 STK765542 4-[1-[(2-chloro-4-fluorophenyl)methyl]-2-benzimidazolyl]-1,2,5-oxadiazol-3-amine BRD-K02671247-001-01-2 REGID_for_CID_588745 [4-[1-(2-chloro-4-fluoro-benzyl)benzimidazol-2-yl]furazan-3-yl]amine A2603/0110610 cid_588745 HMS2348N22 SR-01000534306-1 4-[1-(2-Chloro-4-fluorobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine # AOLLHGYQIPWYEK-UHFFFAOYSA-N [ Show all ]
Inchi Key	AOLLHGYQIPWYEK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H11ClFN5O/c17-11-7-10(18)6-5-9(11)8-23-13-4-2-1-3-12(13)20-16(23)14-15(19)22-24-21-14/h1-7H,8H2,(H2,19,22)
PubChem CID	588745
ChEMBL	CHEMBL1390396
IUPHAR	N/A
BindingDB	37418
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	8585.0 nM	N/A	BindingDB

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