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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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GPCR

Name	Sphingosine 1-phosphate receptor 2
Species	Homo sapiens (Human)
Gene	S1PR2
Synonym	Endothelial differentiation G-protein coupled receptor 5 Sphingosine 1-phosphate receptor Edg-5 S1P2 receptor S1P2 S1P receptor Edg-5 S1P receptor 2 edg5 endothelial differentiation G protein-coupled receptor 5 GPCR18 Gpcr13 G protein-coupled receptor 13 [ Show all ]
Disease	Hypertension
Length	353
Amino acid sequence	MGSLYSEYLNPNKVQEHYNYTKETLETQETTSRQVASAFIVILCCAIVVENLLVLIAVARNSKFHSAMYLFLGNLAASDLLAGVAFVANTLLSGSVTLRLTPVQWFAREGSAFITLSASVFSLLAIAIERHVAIAKVKLYGSDKSCRMLLLIGASWLISLVLGGLPILGWNCLGHLEACSTVLPLYAKHYVLCVVTIFSIILLAIVALYVRIYCVVRSSHADMAAPQTLALLKTVTIVLGVFIVCWLPAFSILLLDYACPVHSCPILYKAHYFFAVSTLNSLLNPVIYTWRSRDLRREVLRPLQCWRPGVGVQGRRRGGTPGHHLLPLRSSSSLERGMHMPTSPTFLEGNTVV
UniProt	O95136
Protein Data Bank	N/A
GPCR-HGmod model	O95136
3D structure model	This predicted structure model is from GPCR-EXP O95136.
BioLiP	N/A
Therapeutic Target Database	T47888
ChEMBL	CHEMBL2955
IUPHAR	276
DrugBank	N/A

Ligand

Name	SMR000149318
Molecular formula	C27H24N6
IUPAC name	3-(1-methylbenzimidazol-2-yl)-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine
Molecular weight	432.531
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.5
Synonyms	3-(1-methyl-1H-benzimidazol-2-yl)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine BDBM41605 MolPort-002-646-811 3-(1-methylbenzimidazol-2-yl)-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-amine CHEMBL1481335 ZINC8666037 AC1NM3XT MCULE-8961086273 3-(1-Methyl-1H-benzoimidazol-2-yl)-1-(3-phenyl-propyl)-1H-pyrrolo[2,3-b]quinoxalin-2-ylamine C27H24N6 cid_4971561 [3-(1-methylbenzimidazol-2-yl)-1-(3-phenylpropyl)pyrrolo[3,2-b]quinoxalin-2-yl]amine AKOS005531637 MLS000559002 3-(1-methyl-2-benzimidazolyl)-1-(3-phenylpropyl)-2-pyrrolo[3,2-b]quinoxalinamine STK713803 900258-16-4 HMS2442C21 [ Show all ]
Inchi Key	BQQWMXUYUQDOGR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H24N6/c1-32-22-16-8-7-15-21(22)31-26(32)23-24-27(30-20-14-6-5-13-19(20)29-24)33(25(23)28)17-9-12-18-10-3-2-4-11-18/h2-8,10-11,13-16H,9,12,17,28H2,1H3
PubChem CID	4971561
ChEMBL	CHEMBL1481335
IUPHAR	N/A
BindingDB	41605
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	<50000.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL
IC50	8004.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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