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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	CHEMBL3806205
Molecular formula	C22H36NO4P
IUPAC name	[(1R,3S)-1-amino-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
Molecular weight	409.507
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	2.0
Synonyms	((1R,3S)-1-amino-3-((R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methyl dihydrogen phosphate SCHEMBL15953620 BMS-986104-P BWKSEIHXZRSETR-VOQZNFBZSA-N ((1R,3S)-1-amino-3-((R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl) cyclopentyl)methyl dihydrogen phosphate J3.582.855I BDBM50169441 [ Show all ]
Inchi Key	BWKSEIHXZRSETR-VOQZNFBZSA-N
Inchi ID	InChI=1S/C22H36NO4P/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-27-28(24,25)26/h9-10,14,17,21H,2-8,11-13,15-16,23H2,1H3,(H2,24,25,26)/t17-,21+,22-/m1/s1
PubChem CID	78321974
ChEMBL	CHEMBL3806205
IUPHAR	N/A
BindingDB	50169441
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	0.006 nM	PMID26985316	BindingDB
EC50	0.006 nM	PMID26985316	ChEMBL
EC50	0.114 nM	PMID26985316	ChEMBL
EC50	0.114 nM	PMID26985316	BindingDB
EC50	0.901 nM	PMID26985316	BindingDB
EC50	0.901 nM	PMID26985316	ChEMBL
EC50	8.16 nM	PMID26985316	ChEMBL
EC50	8.2 nM	PMID26985316	BindingDB
Emax	68.0 %	PMID26985316	ChEMBL
Emax	98.0 %	PMID26985316	ChEMBL
Emax	100.0 %	PMID26985316	ChEMBL
IC50	0.01 nM	PMID26985316	ChEMBL
IC50	0.01 nM	PMID26985316	BindingDB

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