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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	MLS000107096
Molecular formula	C19H14N2O4
IUPAC name	[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate
Molecular weight	334.331
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	2.8
Synonyms	3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl acetate BAS 01057747 HMS1478F20 SMR000111468 AC1LE8SS MCULE-9990311440 ST50038137 3-(1-methyl-1H-benzimidazol-2-yl)-2-oxo-2H-chromen-7-yl acetate acetic acid [3-(1-methyl-2-benzimidazolyl)-2-oxo-1-benzopyran-7-yl] ester cid_708260 Oprea1_579838 [3-(1-methylbenzimidazol-2-yl)-2-oxidanylidene-chromen-7-yl] ethanoate 300828-07-3 BDBM30985 HMS2498K07 SR-01000456699 Acetic acid 3-(1-methyl-1H-benzoimidazol-2-yl)-2-oxo-2H-chromen-7-yl ester CHEMBL1503105 STK837661 3-(1-Methyl-1H-benzo[d]imidazol-2-yl)-2-oxo-2H-chromen-7-yl acetate AKOS000525760 F0308-0845 regid7974724 [3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] acetate BRD-K23178290-001-01-9 IDI1_020856 SR-01000456699-1 acetic acid [2-keto-3-(1-methylbenzimidazol-2-yl)chromen-7-yl] ester ChemDiv3_001890 MolPort-000-423-355 ZINC96549 [ Show all ]
Inchi Key	BTPRCGPGOMONJP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H14N2O4/c1-11(22)24-13-8-7-12-9-14(19(23)25-17(12)10-13)18-20-15-5-3-4-6-16(15)21(18)2/h3-10H,1-2H3
PubChem CID	708260
ChEMBL	CHEMBL1503105
IUPHAR	N/A
BindingDB	30985
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	<49800.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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