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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	SEW2871
Molecular formula	C20H10F6N2OS
IUPAC name	5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
Molecular weight	440.363
Hydrogen bond acceptor	10
Hydrogen bond donor	0
XlogP	6.6
Synonyms	FT-0080687 KB-41409 SCHEMBL436150 SR-01000695417-2 5-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]1,2,4-oxadiazole B7001 CHEBI:92283 HMS3268H16 MolPort-000-146-354 ZINC2141876 5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl) phenyl]-1,2,4-oxadiazole ACM256414752 BRD-K15601958-001-02-1 CJ-32923 DB-006928 IN1083 RTC-030230 SR-01000695417 1445AH 5-[4-PHENYL-5-(TRIFLUOROMETHYL)THIEN-2-YL]-3-[3-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOLE AN-5811 C20H10F6N2OS FT-0602670 MCULE-6471887459 SEW 2871 TC-030230 5-(4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole BDBM50158345 HMS3649L06 NCGC00092356-01 SEW2871, >=98% (HPLC), solid 5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]- 1,2,4-oxadiazole AJ-33564 BS0178 CTK7B7082 DTXSID80399085 J-016085 S1P1 Receptor Agonist, SEW2871 SR-01000695417-1 256414-75-2 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole API0008462 CC-21023 GTPL2926 MFCD00096600 SEW-2871 TRA0003711 5-(4-Phenyl-5-trifluoromethylthiophen-2-yl)-3-(3-trifluoromethylphenyl)-(1,2,4)-oxadiazole AC1N2UY4 BRD-K15601958-001-01-3 CHEMBL224720 I14-58432 NCGC00092356-02 Sphingosine-1-Phosphate1 Receptor S1P1 Agonist 5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole AKOS015853139 C-27359 D0ZU0O [ Show all ]
Inchi Key	OYMNPJXKQVTQTR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
PubChem CID	4077460
ChEMBL	CHEMBL224720
IUPHAR	2926
BindingDB	50158345
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
EC50	12.6 - 28.8 nM	PMID18708635, PMID14732717	IUPHAR
EC50	270.0 nM	PMID22104144	BindingDB,ChEMBL
Efficacy	86.0 %	PMID22104144	ChEMBL
IC50	37.0 nM	PMID24900286, PMID15615513	BindingDB,ChEMBL
Ki	18.0 - 2890.0 nM	PMID14732717	IUPHAR

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