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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	SMR000094562
Molecular formula	C23H26N4O2S
IUPAC name	2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
Molecular weight	422.547
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.6
Synonyms	BDBM37151 MLS002587315 2-[[5-methyl-2-(4-methylphenyl)-4-oxazolyl]methylthio]-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone cid_5307495 SCHEMBL12008265 AC1NSCO1 MCULE-4460831132 SR-01000129564-1 1-[({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}thio)acetyl]-4-pyridin-2-ylpiperazine MolPort-007-639-058 2-[[5-methyl-2-(p-tolyl)oxazol-4-yl]methylthio]-1-[4-(2-pyridyl)piperazino]ethanone HMS2263M16 AKOS001501517 MLS000117614 ZINC5057669 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone CHEMBL1529029 regid7965230 HMS3441K15 SR-01000129564 [ Show all ]
Inchi Key	AFIGTSAWIUKCJI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H26N4O2S/c1-17-6-8-19(9-7-17)23-25-20(18(2)29-23)15-30-16-22(28)27-13-11-26(12-14-27)21-5-3-4-10-24-21/h3-10H,11-16H2,1-2H3
PubChem CID	5307495
ChEMBL	CHEMBL1529029
IUPHAR	N/A
BindingDB	37151
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	<30000.0 nM	N/A	BindingDB
EC50	5511.0 nM	N/A	BindingDB
EC50	5987.0 nM	N/A	BindingDB

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