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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 4
Species	Homo sapiens (Human)
Gene	S1PR4
Synonym	S1P4 receptor S1P4 S1P receptor Edg-6 S1P receptor 4 endothelial differentiation, G protein-coupled receptor 6 Endothelial differentiation G-protein coupled receptor 6 edg6 Sphingosine 1-phosphate receptor Edg-6 [ Show all ]
Disease	N/A
Length	384
Amino acid sequence	MNATGTPVAPESCQQLAAGGHSRLIVLHYNHSGRLAGRGGPEDGGLGALRGLSVAASCLVVLENLLVLAAITSHMRSRRWVYYCLVNITLSDLLTGAAYLANVLLSGARTFRLAPAQWFLREGLLFTALAASTFSLLFTAGERFATMVRPVAESGATKTSRVYGFIGLCWLLAALLGMLPLLGWNCLCAFDRCSSLLPLYSKRYILFCLVIFAGVLATIMGLYGAIFRLVQASGQKAPRPAARRKARRLLKTVLMILLAFLVCWGPLFGLLLADVFGSNLWAQEYLRGMDWILALAVLNSAVNPIIYSFRSREVCRAVLSFLCCGCLRLGMRGPGDCLARAVEAHSGASTTDSSLRPRDSFRGSRSLSFRMREPLSSISSVRSI
UniProt	O95977
Protein Data Bank	N/A
GPCR-HGmod model	O95977
3D structure model	This predicted structure model is from GPCR-EXP O95977.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3230
IUPHAR	278
DrugBank	N/A

Ligand

Name	diethyl (4-bromobenzylidene)malonate
Molecular formula	C14H15BrO4
IUPAC name	diethyl 2-[(4-bromophenyl)methylidene]propanedioate
Molecular weight	327.174
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.0
Synonyms	4-Bromobenzylidenemalonic acid diethyl ester CHEMBL1362503 DTXSID20327206 propanedioic acid, [(4-bromophenyl)methylene]-, diethyl ester AC1Q25ZX MCULE-2388705769 SR-01000076616 2-[(4-bromophenyl)methylidene]propanedioic acid diethyl ester BDBM62222 diethyl 2-[(4-bromophenyl)methylidene]propanedioate NSC-637153 ZINC1625052 cid_367432 HMS2886H18 SCHEMBL1673521 2-(4-bromo-benzylidene)-malonic acid diethyl ester AFYSUDAWCPZFEQ-UHFFFAOYSA-N Diethyl 2-(4-bromobenzylidene)malonate MLS000756785 SR-01000076616-1 22399-01-5 DNDI1417400 NSC637153 AC1L7UX4 CTK0J6440 InChI=1/C14H15BrO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H SMR000529064 2-(4-bromobenzylidene)malonic acid diethyl ester AKOS002134081 diethyl 2-[(4-bromophenyl)methylene]propanedioate MolPort-003-722-669 SR-01000076616-3 [ Show all ]
Inchi Key	AFYSUDAWCPZFEQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H15BrO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3
PubChem CID	367432
ChEMBL	CHEMBL1362503
IUPHAR	N/A
BindingDB	62222
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	419.0 nM	PubChem BioAssay data set	ChEMBL
IC50	886.7 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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