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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	CHEMBL1087911
Molecular formula	C24H33N5O
IUPAC name	6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide
Molecular weight	407.562
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.2
Synonyms	ATFKFGZTHOJXBN-UHFFFAOYSA-N 6-(cyclohexyl(cyclopropylmethyl)amino)-N-(4-((dimethylamino)methyl)phenyl)pyrimidine-4-carboxamide BDBM50313345 SCHEMBL3024385 6-[cyclohexyl(cyclopropylmethyl)amino]-N-{4-[(dimethylamino)methyl]phenyl}pyrimidine-4-carboxamide
Inchi Key	ATFKFGZTHOJXBN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H33N5O/c1-28(2)15-18-10-12-20(13-11-18)27-24(30)22-14-23(26-17-25-22)29(16-19-8-9-19)21-6-4-3-5-7-21/h10-14,17,19,21H,3-9,15-16H2,1-2H3,(H,27,30)
PubChem CID	25182921
ChEMBL	CHEMBL1087911
IUPHAR	N/A
BindingDB	50313345
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	104.0 nM	, PMID20149651, None	BindingDB,ChEMBL
Ki	51.0 nM	, None	BindingDB,ChEMBL

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