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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	MLS000053810
Molecular formula	C21H22N2O5
IUPAC name	4-(1,3-dioxoisoindol-2-yl)butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Molecular weight	382.416
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.7
Synonyms	851953-36-1 MCULE-1404447589 ZINC3416774 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate BDBM37026 MolPort-004-078-950 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid 4-phthalimidobutyl ester cid_2535819 SR-01000065034-1 AC1M8EDP 4-(1,3-dioxoisoindol-2-yl)butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate SMR000068143 4-[1,3-bis(oxidanylidene)isoindol-2-yl]butyl 4-ethanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate HMS2372K13 Z15516503 AKOS002442140 MLS002635158 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid 4-(1,3-dioxo-2-isoindolyl)butyl ester CHEMBL1573112 SR-01000065034 [ Show all ]
Inchi Key	ACXDWKIWTSDHPD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H22N2O5/c1-12-17(14(3)24)13(2)22-18(12)21(27)28-11-7-6-10-23-19(25)15-8-4-5-9-16(15)20(23)26/h4-5,8-9,22H,6-7,10-11H2,1-3H3
PubChem CID	2535819
ChEMBL	CHEMBL1573112
IUPHAR	N/A
BindingDB	37026
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	<10000.0 nM	N/A	BindingDB
EC50	2042.0 nM	N/A	BindingDB
EC50	2102.0 nM	N/A	BindingDB

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