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GLASS

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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	SMR000203542
Molecular formula	C17H16ClNO4
IUPAC name	1-[(2-chlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
Molecular weight	333.768
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.6
Synonyms	CHEMBL1521989 1-[(2-chlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene MolPort-007-551-392 BDBM61613 1-(2-chlorobenzyl)oxy-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene cid_12005127 1-[(2-chlorobenzyl)oxy]-2-methoxy-4-[(1Z)-2-nitroprop-1-enyl]benzene MLS000584379 AKOS001597285 ZINC258727 [ Show all ]
Inchi Key	FYIWPEZHWMFQFF-XFXZXTDPSA-N
Inchi ID	InChI=1S/C17H16ClNO4/c1-12(19(20)21)9-13-7-8-16(17(10-13)22-2)23-11-14-5-3-4-6-15(14)18/h3-10H,11H2,1-2H3/b12-9-
PubChem CID	12005127
ChEMBL	CHEMBL1521989
IUPHAR	N/A
BindingDB	61613
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	7637.0 nM	PubChem BioAssay data set	ChEMBL

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