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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
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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	CHEMBL1938927
Molecular formula	C26H24FN3O2S
IUPAC name	1-[[3-fluoro-4-[6-(1-pyridin-2-ylpropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
Molecular weight	461.555
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	2.6
Synonyms	BDBM50361881
Inchi Key	ADQHYBHAWCALRO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H24FN3O2S/c1-2-19(22-5-3-4-10-28-22)17-7-9-23-24(12-17)33-25(29-23)20-8-6-16(11-21(20)27)13-30-14-18(15-30)26(31)32/h3-12,18-19H,2,13-15H2,1H3,(H,31,32)
PubChem CID	57402358
ChEMBL	CHEMBL1938927
IUPHAR	N/A
BindingDB	50361881
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	100.0 nM	PMID22100314	BindingDB,ChEMBL
EC50	520.0 nM	PMID22100314	BindingDB,ChEMBL
Efficacy	93.0 %	PMID22100314	ChEMBL
Efficacy	95.0 %	PMID22100314	ChEMBL

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