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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	SMR000178156
Molecular formula	C18H11N3O4
IUPAC name	2-(4-methylpyridin-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione
Molecular weight	333.303
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.2
Synonyms	690670-06-5 EU-0013601 MLS000568285 2-(4-methyl-2-pyridyl)-6-nitro-benzo[de]isoquinoline-1,3-quinone BAS 04380568 STK223634 2-(4-methylpyridin-2-yl)-6-nitro-benzo[de]isoquinoline-1,3-dione CHEMBL1419909 2-(4-methyl-2-pyridinyl)-6-nitro-1H-benzo[de]isoquinoline-1,3(2H)-dione AC1LE1H2 HMS2483K11 MolPort-000-782-316 2-(4-Methyl-pyridin-2-yl)-6-nitro-benzo[de]isoquinoline-1,3-dione BDBM50940 ZINC89171 2-(4-methylpyridin-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione cid_704848 MCULE-4179743222 2-(4-methyl-2-pyridinyl)-6-nitrobenzo[de]isoquinoline-1,3-dione AKOS000645207 2-(4-methylpyridin-2-yl)-6-nitro-1H-benzo[de]isoquinoline-1,3(2H)-dione [ Show all ]
Inchi Key	ABGNBUFUIFDYCP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H11N3O4/c1-10-7-8-19-15(9-10)20-17(22)12-4-2-3-11-14(21(24)25)6-5-13(16(11)12)18(20)23/h2-9H,1H3
PubChem CID	704848
ChEMBL	CHEMBL1419909
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	3429.0 nM	PubChem BioAssay data set	ChEMBL

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