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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	MLS000533685
Molecular formula	C14H8F3N3O4S2
IUPAC name	2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole
Molecular weight	403.35
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	4.2
Synonyms	AC1LPRHP MCULE-8444970281 REGID_for_CID_1336753 2-[(2-nitro-4-triflyl-phenyl)thio]-1H-benzimidazole SR-01000667620-2 300696-27-9 F1472-0074 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)-1H-benzo[d]imidazole AKOS001030535 SMR000141130 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole CHEMBL1390139 ZINC1170858 HMS2292L13 MolPort-002-200-443 2-({2-nitro-4-[(trifluoromethyl)sulfonyl]phenyl}thio)-1H-benzimidazole BDBM57129 SR-01000667620 2-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]thio]-1H-benzimidazole cid_1336753 [ Show all ]
Inchi Key	CNXPXYYJQNDCLC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H8F3N3O4S2/c15-14(16,17)26(23,24)8-5-6-12(11(7-8)20(21)22)25-13-18-9-3-1-2-4-10(9)19-13/h1-7H,(H,18,19)
PubChem CID	1336753
ChEMBL	CHEMBL1390139
IUPHAR	N/A
BindingDB	57129
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	34330.0 nM	PubChem BioAssay data set	ChEMBL

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