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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	MLS000570494
Molecular formula	C21H17BrFN3O2S
IUPAC name	4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
Molecular weight	474.348
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	4.4
Synonyms	MolPort-000-207-686 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)-2-pyrazolin-1-yl]benzenesulfonamide HMS2164K23 AKOS016068086 CHEMBL1447076 SMR000186920 4-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonamide HMS3308A09 AC1MF1Z6 MLS002539982 BDBM41685 cid_2864688 UNM-0000305850 4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide MCULE-6373711058 AKOS002705834 [ Show all ]
Inchi Key	DQGIJMOOKDUPSB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H17BrFN3O2S/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)26(25-20)18-9-11-19(12-10-18)29(24,27)28/h1-12,21H,13H2,(H2,24,27,28)
PubChem CID	2864688
ChEMBL	CHEMBL1447076
IUPHAR	N/A
BindingDB	41685
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	2200.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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