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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	CHEMBL388087
Molecular formula	C18H16N4OS
IUPAC name	5-benzyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
Molecular weight	336.413
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.1
Synonyms	9-dimethylamino-3-benzyl-3H-5-thia-1,3,6-triazafluoren-4-one MCULE-3527362764 STL323467 159583-12-7 BDBM50177064 Oprea1_532686 cid_657896 SR-01000426473 AC1LCXK0 MLS000038237 ZINC4339374 3-benzyl-9-(dimethylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one SCHEMBL8244926 9-(Dimethylamino)-3-benzylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one HMS2439F05 SR-01000426473-1 AKOS022110339 MolPort-002-542-364 3-Benzyl-9-dimethylamino-3H-pyrido[3'',2'':4,5]thieno[3,2-d]pyrimidin-4-one SMR000036367 [ Show all ]
Inchi Key	AVJJIBOWEKYOER-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H16N4OS/c1-21(2)13-8-9-19-17-14(13)15-16(24-17)18(23)22(11-20-15)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
PubChem CID	657896
ChEMBL	CHEMBL388087
IUPHAR	N/A
BindingDB	50177064
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	<95100.0 nM	N/A	BindingDB
EC50	2467.0 nM	N/A	BindingDB
EC50	3365.0 nM	N/A	BindingDB

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