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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	MLS000056039
Molecular formula	C18H21NO3S
IUPAC name	[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Molecular weight	331.43
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	3.6
Synonyms	SR-01000066181-1 cid_2563677 [2-oxidanylidene-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 852411-64-4 BDBM37002 SMR000068560 Z20079134 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid [2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl] ester HMS2376B19 [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate AC1M9R5P MLS002633837 2-oxo-2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate CHEMBL1588391 SR-01000066181 ZINC3443600 4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid [2-keto-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] ester MCULE-2929927664 AKOS033729606 MolPort-004-082-048 [ Show all ]
Inchi Key	AFOVQNNGIWWVTI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H21NO3S/c1-11-8-14(12(2)19(11)3)16(20)9-22-18(21)15-10-23-17-7-5-4-6-13(15)17/h8,10H,4-7,9H2,1-3H3
PubChem CID	2563677
ChEMBL	N/A
IUPHAR	N/A
BindingDB	37002
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	<95100.0 nM	N/A	BindingDB
EC50	17530.0 nM	N/A	BindingDB
EC50	18550.0 nM	N/A	BindingDB

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