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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	MLS000390375
Molecular formula	C17H18Cl2N4O3
IUPAC name	2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
Molecular weight	397.256
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	2.4
Synonyms	2-(4,5-dichloro-6-keto-pyridazin-1-yl)-N-[2-(2-ethylanilino)-2-keto-ethyl]-N-methyl-acetamide AKOS033655360 MolPort-005-531-827 2-[2-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-methylacetamido]-N-(2-ethylphenyl)acetamide CHEMBL1374788 ZINC3464950 923799-20-6 MCULE-1395490520 2-(4,5-dichloro-6-oxo-1-pyridazinyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide BDBM42061 SMR000255342 2-[4,5-bis(chloranyl)-6-oxidanylidene-pyridazin-1-yl]-N-[2-[(2-ethylphenyl)amino]-2-oxidanylidene-ethyl]-N-methyl-ethanamide cid_2585250 AC1M9L9R 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide Z19024590 HMS2538G24 [ Show all ]
Inchi Key	MRFCCGDBEJIXFA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H18Cl2N4O3/c1-3-11-6-4-5-7-13(11)21-14(24)9-22(2)15(25)10-23-17(26)16(19)12(18)8-20-23/h4-8H,3,9-10H2,1-2H3,(H,21,24)
PubChem CID	2585250
ChEMBL	CHEMBL1374788
IUPHAR	N/A
BindingDB	42061
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	13640.0 nM	PubChem BioAssay data set	ChEMBL

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