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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	CHEMBL3769933
Molecular formula	C21H24ClN5O3S
IUPAC name	3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
Molecular weight	461.965
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	1.3
Synonyms	compound 43 [PMID: 26751273] SCHEMBL2125026 2-[5-(3-Chloro-4-isopropoxyphenyl)-1,3,4-thiadiazole-2-yl]-3-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-propanoic acid GTPL9492 3-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid J3.605.586C BDBM50149566 [ Show all ]
Inchi Key	BGAJNPLDJJBRHK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
PubChem CID	49848557
ChEMBL	CHEMBL3769933
IUPHAR	9492
BindingDB	50149566
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	1.58489 nM	PMID26751273	IUPHAR
EC50	1.585 nM	PMID26751273	ChEMBL
EC50	1.6 nM	PMID26751273	BindingDB
EC50	6.3 nM	PMID26751273	BindingDB
EC50	6.31 nM	PMID26751273	ChEMBL
Emax	83.0 %	PMID26751273	ChEMBL
Emax	109.0 %	PMID26751273	ChEMBL

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