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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	CHEMBL1081654
Molecular formula	C18H22N4O2
IUPAC name	6-(cyclohexylamino)-N-(4-hydroxy-2-methylphenyl)pyrimidine-4-carboxamide
Molecular weight	326.4
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	3.5
Synonyms	BGHQPXFERWTACA-UHFFFAOYSA-N SCHEMBL3025777 6-(Cyclohexylamino)-N-(4-hydroxy-2-methylphenyl)pyrimidine-4-carboxamide BDBM50313325
Inchi Key	BGHQPXFERWTACA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H22N4O2/c1-12-9-14(23)7-8-15(12)22-18(24)16-10-17(20-11-19-16)21-13-5-3-2-4-6-13/h7-11,13,23H,2-6H2,1H3,(H,22,24)(H,19,20,21)
PubChem CID	25182621
ChEMBL	CHEMBL1081654
IUPHAR	N/A
BindingDB	50313325
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	1160.0 nM	, None, PMID20149651	BindingDB,ChEMBL
Ki	550.0 nM	, None	BindingDB,ChEMBL

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