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GLASS

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GPCR

Name	Sphingosine 1-phosphate receptor 1
Species	Homo sapiens (Human)
Gene	S1PR1
Synonym	Sphingosine 1-phosphate receptor Edg-1 S1P1 receptor S1P1 S1P receptor Edg-1 S1P receptor 1 CD363 EDG1 (Edg1) endothelial differentiation G protein-coupled receptor 1 Endothelial differentiation G-protein coupled receptor 1 [ Show all ]
Disease	Immune disorder Macular degeneration Hepatocellular carcinoma; Multiple scierosis Multiple scierosis Primary progressive multiple sclerosis Cutaneous lupus erythematosus Psoriasis Cardiovascular disorder Cancer Autoimmune diabetes Advanced non-small cell lung cancer Acne vulgaris Rheumatoid arthritis Inflammatory disease [ Show all ]
Length	382
Amino acid sequence	MGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS
UniProt	P21453
Protein Data Bank	3v2w
GPCR-HGmod model	P21453
3D structure model	This structure is from PDB ID 3v2w.
BioLiP	BL0214678
Therapeutic Target Database	T13852
ChEMBL	CHEMBL4333
IUPHAR	275
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	CHEMBL1362503 DTXSID20327206 propanedioic acid, [(4-bromophenyl)methylene]-, diethyl ester 4-Bromobenzylidenemalonic acid diethyl ester MCULE-2388705769 SR-01000076616 AC1Q25ZX diethyl 2-[(4-bromophenyl)methylidene]propanedioate NSC-637153 ZINC1625052 2-[(4-bromophenyl)methylidene]propanedioic acid diethyl ester BDBM62222 cid_367432 HMS2886H18 SCHEMBL1673521 Diethyl 2-(4-bromobenzylidene)malonate MLS000756785 SR-01000076616-1 2-(4-bromo-benzylidene)-malonic acid diethyl ester AFYSUDAWCPZFEQ-UHFFFAOYSA-N DNDI1417400 NSC637153 22399-01-5 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 AC1L7UX4 diethyl 2-[(4-bromophenyl)methylene]propanedioate MolPort-003-722-669 SR-01000076616-3 2-(4-bromobenzylidene)malonic acid diethyl ester AKOS002134081 [ 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	9768.0 nM	PubChem BioAssay data set	ChEMBL

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