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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	MLS000374746
Molecular formula	C20H18Cl2N4O4S
IUPAC name	4,5-dichloro-2-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl]pyridazin-3-one
Molecular weight	481.348
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	2.5
Synonyms	4,5-dichloro-2-{2-[4-(naphthalene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one cid_2585042 ZINC03464696 AC1M9KUF 4,5-dichloro-2-[2-keto-2-[4-(2-naphthylsulfonyl)piperazino]ethyl]pyridazin-3-one SMR000242163 HMS2604M05 ZINC3464696 4,5-bis(chloranyl)-2-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxidanylidene-ethyl]pyridazin-3-one AKOS033655297 MLS002633117 4,5-dichloro-2-[2-[4-(2-naphthalenylsulfonyl)-1-piperazinyl]-2-oxoethyl]-3-pyridazinone CHEMBL1540377 Z19023846 849516-59-2 MCULE-4054731624 4,5-dichloro-2-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl]pyridazin-3-one BDBM42060 MolPort-004-144-203 [ Show all ]
Inchi Key	DOIOALQHSXBINK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H18Cl2N4O4S/c21-17-12-23-26(20(28)19(17)22)13-18(27)24-7-9-25(10-8-24)31(29,30)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11-12H,7-10,13H2
PubChem CID	2585042
ChEMBL	CHEMBL1540377
IUPHAR	N/A
BindingDB	42060
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	8586.0 nM	PubChem BioAssay data set	ChEMBL

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