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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	MLS000035729
Molecular formula	C20H22FNO3
IUPAC name	1-(3-fluoro-4-methoxyphenyl)-3-morpholin-4-yl-2-phenylpropan-1-one
Molecular weight	343.398
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.0
Synonyms	1-(3-Fluoro-4-methoxy-phenyl)-3-morpholin-4-yl-2-phenyl-propan-1-one AC1LDIIN Oprea1_131407 STL349864 1-(3-fluoro-4-methoxyphenyl)-3-(morpholin-4-yl)-2-phenylpropan-1-one CHEMBL1622481 110345-25-0 1-(3-fluoro-4-methoxy-phenyl)-3-morpholino-2-phenyl-propan-1-one;hydrochloride AKOS022119394 Oprea1_661179 1-(3-fluoro-4-methoxyphenyl)-3-morpholin-4-yl-2-phenylpropan-1-one cid_3066411 1-(3-fluoranyl-4-methoxy-phenyl)-3-morpholin-4-yl-2-phenyl-propan-1-one;hydrochloride MolPort-002-671-202 1-(3-fluoro-4-methoxyphenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone;hydrochloride BDBM36844 SMR000008712 1-(3-fluoro-4-methoxyphenyl)-3-morpholin-4-yl-2-phenylpropan-1-one;hydrochloride MCULE-9993616780 [ Show all ]
Inchi Key	AINAOBMDRLIACD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H22FNO3/c1-24-19-8-7-16(13-18(19)21)20(23)17(15-5-3-2-4-6-15)14-22-9-11-25-12-10-22/h2-8,13,17H,9-12,14H2,1H3
PubChem CID	648630
ChEMBL	N/A
IUPHAR	N/A
BindingDB	36844
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	8060.0 nM	N/A	BindingDB
EC50	22520.0 nM	N/A	BindingDB
EC50	31150.0 nM	N/A	BindingDB

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