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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 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	CHEMBL2336069
Molecular formula	C29H35F3N2O3
IUPAC name	3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-cyclopropylphenyl]methylamino]propanoic acid
Molecular weight	516.605
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	4.6
Synonyms	BDBM50428144 SCHEMBL1566887
Inchi Key	AMTXHXVQBKEMOV-ALQBTCKLSA-N
Inchi ID	InChI=1S/C29H35F3N2O3/c1-19(23-10-11-24(17-33-14-13-28(35)36)26(16-23)22-8-9-22)34-37-18-20-7-12-25(21-5-3-2-4-6-21)27(15-20)29(30,31)32/h7,10-12,15-16,21-22,33H,2-6,8-9,13-14,17-18H2,1H3,(H,35,36)/b34-19+
PubChem CID	57570486
ChEMBL	CHEMBL2336069
IUPHAR	N/A
BindingDB	50428144
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	0.4 nM	PMID24900670	BindingDB
EC50	0.4 nM	PMID24900670	ChEMBL
Emax	98.0 %	PMID24900670	ChEMBL

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