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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	MLS000082037
Molecular formula	C24H23N3O4
IUPAC name	[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
Molecular weight	417.465
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.0
Synonyms	HMS2342A03 Z56903300 AC1M7N7D CHEBI:113109 MolPort-004-017-283 [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate 2-(1-benzimidazolyl)acetic acid [2-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester cid_2421595 SR-01000604992 MCULE-9590459580 ZINC3305878 AKOS034464772 regid3715297 2-(benzimidazol-1-yl)acetic acid [2-keto-2-[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]ethyl] ester HMS1766L17 SR-01000604992-2 732270-31-4 BDBM37009 [2-[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 2-(benzimidazol-1-yl)ethanoate CHEMBL1376266 SMR000062694 2-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 2-(1H-1,3-benzodiazol-1-yl)acetate [ Show all ]
Inchi Key	DMMIKXQNMAPFBA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H23N3O4/c1-16-12-20(17(2)27(16)18-8-10-19(30-3)11-9-18)23(28)14-31-24(29)13-26-15-25-21-6-4-5-7-22(21)26/h4-12,15H,13-14H2,1-3H3
PubChem CID	2421595
ChEMBL	CHEMBL1376266
IUPHAR	N/A
BindingDB	37009
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	10280.0 nM	N/A	BindingDB
EC50	11610.0 nM	N/A	BindingDB

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