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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	MLS000761483
Molecular formula	C20H19ClN2O
IUPAC name	7-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]quinolin-8-ol
Molecular weight	338.835
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.5
Synonyms	7-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]quinolin-8-ol CHEMBL1585527 Oprea1_813706 AC1NPY8G KSC-335-034 STL305051 BDBM64703 7-[(2-chlorophenyl)-(1-pyrrolidinyl)methyl]-8-quinolinol 7-[(2-chlorophenyl)-pyrrolidino-methyl]quinolin-8-ol cid_5187118 SMR000371583 AKOS000807942 KUC112871N Oprea1_225050 7-[(2-chlorophenyl)-pyrrolidin-1-yl-methyl]quinolin-8-ol 7-[(2-chlorophenyl)pyrrolidinylmethyl]quinolin-8-ol HMS2681I13 ST50037288 AKOS016290438 MCULE-5091568330 7-[(2-chlorophenyl)(pyrrolidin-1-yl)methyl]quinolin-8-ol [ Show all ]
Inchi Key	AATWULBPEFPAGD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H19ClN2O/c21-17-8-2-1-7-15(17)19(23-12-3-4-13-23)16-10-9-14-6-5-11-22-18(14)20(16)24/h1-2,5-11,19,24H,3-4,12-13H2
PubChem CID	5187118
ChEMBL	CHEMBL1585527
IUPHAR	N/A
BindingDB	64703
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	5926.0 nM	PubChem BioAssay data set	ChEMBL

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