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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	VU0080241
Molecular formula	C19H23N5
IUPAC name	1-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidine
Molecular weight	321.428
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.3
Synonyms	1-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine AKOS021898571 F0518-0125 Oprea1_199133 393845-24-4 MCULE-8819330672 SR-01000566242 AC1MMGFZ D03MEI MolPort-000-728-354 1-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidine BDBM50263670 GTPL6227 Oprea1_698469 CHEMBL477396 MLS000100825 SR-01000566242-1 AKOS002088041 EU-0028524 NCGC00081401-02 1-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrazolo[4,5-e]pyrimidine BRD-A99482020-001-07-0 HMS2252F08 SMR000017000 cid_3260619 MLS000419668 STL336201 [ Show all ]
Inchi Key	CLQVVBPDAXJGBV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H23N5/c1-13-6-7-17(15(3)9-13)24-19-16(10-22-24)18(20-12-21-19)23-8-4-5-14(2)11-23/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3
PubChem CID	3260619
ChEMBL	CHEMBL477396
IUPHAR	6227
BindingDB	50263670
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	8806.0 nM	N/A	BindingDB
EC50	10990.0 nM	N/A	BindingDB
EC50	36100.0 nM	N/A	BindingDB

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