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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	SMR000032959
Molecular formula	C20H22ClN5O3
IUPAC name	5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
Molecular weight	415.878
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	4.1
Synonyms	5-(3-chloro-4-ethoxy-phenyl)-7-(2,3-dimethoxyphenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine CHEMBL1411576 MolPort-007-946-977 AC1NY9EU HMS2168M04 BDBM37075 MLS000046948 STL193210 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine cid_5771444 REGID_for_CID_5771444 AKOS002140840 HMS3312G13 SR-01000087681 5-(3-chloranyl-4-ethoxy-phenyl)-7-(2,3-dimethoxyphenyl)-1,5,6,7-tetrahydro-[1,2,3,4]tetrazolo[1,5-a]pyrimidine MLS000862990 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine EU-0065598 SCHEMBL18292264 AKOS021631614 MCULE-4332003439 SR-01000087681-1 [ Show all ]
Inchi Key	AINBGVWINWHKGP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H22ClN5O3/c1-4-29-17-9-8-12(10-14(17)21)15-11-16(26-20(22-15)23-24-25-26)13-6-5-7-18(27-2)19(13)28-3/h5-10,15-16H,4,11H2,1-3H3,(H,22,23,25)
PubChem CID	3243199
ChEMBL	CHEMBL1411576
IUPHAR	N/A
BindingDB	37075
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	<95000.0 nM	N/A	BindingDB
EC50	<95100.0 nM	N/A	BindingDB
EC50	68870.0 nM	N/A	BindingDB

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