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GLASS

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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	MLS000062663
Molecular formula	C15H9NO2S3
IUPAC name	3-(1,3-benzothiazol-2-ylsulfanyl)-1-benzothiophene 1,1-dioxide
Molecular weight	331.422
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.9
Synonyms	3-benzothiazol-2-ylthiobenzo[b]thiole-1,1-dione cid_701067 SR-01000499549-1 2-[(1,1-dioxido-1-benzothien-3-yl)thio]-1,3-benzothiazole AKOS000639850 MCULE-8619684140 ZINC81590 3-(1,3-benzothiazol-2-ylthio)-1-benzothiophene 1,1-dioxide SMR000071200 HMS1681I07 ST092382 2-[(1,1-dioxido-1-benzothiophen-3-yl)sulfanyl]-1,3-benzothiazole BAS 03295946 MLS-0010363.0001 3-(1,3-benzothiazol-2-ylthio)benzothiophene 1,1-dioxide CHEMBL1370884 SR-01000499549 2-(1,1-Dioxo-1H-1lambda6-benzo[b]thiophen-3-ylsulfanyl)-benzothiazole AC1LDTDI HMS2355N03 STK089167 3-(1,3-benzothiazol-2-ylsulfanyl)-1-benzothiophene 1,1-dioxide BDBM37114 [ Show all ]
Inchi Key	BKZOIKUBPIWBKV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H9NO2S3/c17-21(18)9-13(10-5-1-4-8-14(10)21)20-15-16-11-6-2-3-7-12(11)19-15/h1-9H
PubChem CID	701067
ChEMBL	CHEMBL1370884
IUPHAR	N/A
BindingDB	37114
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	<10000.0 nM	N/A	BindingDB
EC50	1260.0 nM	N/A	BindingDB
EC50	7681.0 nM	N/A	BindingDB
IC50	12570.0 nM	PubChem BioAssay data set	ChEMBL

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