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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	MLS000057790
Molecular formula	C18H13N3O3
IUPAC name	N-(1,3-benzodioxol-5-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
Molecular weight	319.32
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.7
Synonyms	AC1MHAJK HMS1764A06 N-[(2H-1,3-benzodioxol-5-yl)methyl]-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-6-amine benzofuro[3,2-d]pyrimidin-4-yl(piperonyl)amine STL059546 CHEMBL1491068 N-(1,3-benzodioxol-5-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine AKOS001073820 HMS2178G08 REGID_for_CID_2998880 CHEBI:114568 MolPort-002-623-418 Z31193153 721415-08-3 cid_2998880 N-(1,3-benzodioxol-5-ylmethyl)[1]benzofuro[3,2-d]pyrimidin-4-amine BDBM36996 MCULE-8277095303 SMR000061739 N-(1,3-benzodioxol-5-ylmethyl)-4-benzofuro[3,2-d]pyrimidinamine ZINC4164825 [ Show all ]
Inchi Key	ACBAKVVEGJKNPL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H13N3O3/c1-2-4-13-12(3-1)16-17(24-13)18(21-9-20-16)19-8-11-5-6-14-15(7-11)23-10-22-14/h1-7,9H,8,10H2,(H,19,20,21)
PubChem CID	2998880
ChEMBL	CHEMBL1491068
IUPHAR	N/A
BindingDB	36996
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	5605.0 nM	N/A	BindingDB
EC50	6464.0 nM	N/A	BindingDB
EC50	38900.0 nM	N/A	BindingDB

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