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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	MLS000834649
Molecular formula	C22H22N4O4
IUPAC name	benzyl (2S)-2-[[5-(methylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate
Molecular weight	406.442
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	2.7
Synonyms	(2S)-2-[[[5-(methylcarbamoyl)-1H-imidazol-4-yl]-oxomethyl]amino]-3-phenylpropanoic acid (phenylmethyl) ester HMS2227J09 BDBM47504 CHEMBL1467763 (phenylmethyl) (2S)-2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]carbonylamino]-3-phenyl-propanoate benzyl (2S)-2-[[5-(methylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate (2S)-2-[[5-(methylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-phenyl-propionic acid benzyl ester cid_16196420 SMR000391231 [ Show all ]
Inchi Key	BHYZKAIIAPSNJI-KRWDZBQOSA-N
Inchi ID	InChI=1S/C22H22N4O4/c1-23-20(27)18-19(25-14-24-18)21(28)26-17(12-15-8-4-2-5-9-15)22(29)30-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,23,27)(H,24,25)(H,26,28)/t17-/m0/s1
PubChem CID	16196420
ChEMBL	CHEMBL1467763
IUPHAR	N/A
BindingDB	47504
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	3130.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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