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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	MLS000077260
Molecular formula	C16H16N4OS2
IUPAC name	N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
Molecular weight	344.451
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.9
Synonyms	483977-84-0 HMS2164G03 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methylpyrimidin-2-yl)sulfanyl]acetamide N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-2-((4-methylpyrimidin-2-yl)thio)acetamide BAS 03212335 STK135624 CHEMBL1566487 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide AC1LCPEA HMS3315K16 N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(4-methyl-pyrimidin-2-ylsulfanyl)-acetamide regid851321 BDBM36869 MolPort-001-989-773 ZINC419503 cid_653892 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-2-pyrimidinyl)thio]acetamide AKOS003790243 MCULE-6187947087 N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[(4-methylpyrimidin-2-yl)thio]acetamide SMR000012077 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanyl-ethanamide [ Show all ]
Inchi Key	JEZSJYMVVWXKKF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H16N4OS2/c1-10-6-7-18-16(19-10)22-9-14(21)20-15-12(8-17)11-4-2-3-5-13(11)23-15/h6-7H,2-5,9H2,1H3,(H,20,21)
PubChem CID	653892
ChEMBL	CHEMBL1566487
IUPHAR	N/A
BindingDB	36869
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	<30000.0 nM	N/A	BindingDB
EC50	4759.0 nM	N/A	BindingDB
EC50	5237.0 nM	N/A	BindingDB

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