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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	MLS000056239
Molecular formula	C21H22N2O3S
IUPAC name	N-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide
Molecular weight	382.478
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.3
Synonyms	851819-19-7 HMS2372N03 N-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethoxy]phenyl]ethanamide SR-01000604192-5 BDBM37016 MLS001332920 SCHEMBL17456958 cid_2524461 N-[2-[2-[2,5-dimethyl-1-(2-thenyl)pyrrol-3-yl]-2-keto-ethoxy]phenyl]acetamide SR-01000604192-2 AC1M90HI MCULE-4350406184 N-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide Z19816924 MolPort-004-077-270 SMR000068045 HMS1729F12 N-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolyl]-2-oxoethoxy]phenyl]acetamide SR-01000604192-4 AKOS033713132 regid3716460 ZINC3405706 CHEMBL1320669 N-[2-(2-{2,5-dimethyl-1-[(thiophen-2-yl)methyl]-1H-pyrrol-3-yl}-2-oxoethoxy)phenyl]acetamide SR-01000604192 [ Show all ]
Inchi Key	JXHFEOAFQXPYIJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H22N2O3S/c1-14-11-18(15(2)23(14)12-17-7-6-10-27-17)20(25)13-26-21-9-5-4-8-19(21)22-16(3)24/h4-11H,12-13H2,1-3H3,(H,22,24)
PubChem CID	2524461
ChEMBL	CHEMBL1320669
IUPHAR	N/A
BindingDB	37016
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	202.0 nM	N/A	BindingDB
EC50	223.0 nM	N/A	BindingDB
EC50	10500.0 nM	N/A	BindingDB

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