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GLASS

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GPCR

Name	Neuropeptide S receptor
Species	Homo sapiens (Human)
Gene	NPSR1
Synonym	G-protein coupled receptor for asthma susceptibility vasopressin receptor-related receptor 1 G protein-coupled receptor 154 PGR14 NPS receptor G-protein coupled receptor 154 GPR154 G-protein coupled receptor PGR14 VRR1 [ Show all ]
Disease	Neurological disease
Length	371
Amino acid sequence	MPANFTEGSFDSSGTGQTLDSSPVACTETVTFTEVVEGKEWGSFYYSFKTEQLITLWVLFVFTIVGNSVVLFSTWRRKKKSRMTFFVTQLAITDSFTGLVNILTDINWRFTGDFTAPDLVCRVVRYLQVVLLYASTYVLVSLSIDRYHAIVYPMKFLQGEKQARVLIVIAWSLSFLFSIPTLIIFGKRTLSNGEVQCWALWPDDSYWTPYMTIVAFLVYFIPLTIISIMYGIVIRTIWIKSKTYETVISNCSDGKLCSSYNRGLISKAKIKAIKYSIIIILAFICCWSPYFLFDILDNFNLLPDTQERFYASVIIQNLPALNSAINPLIYCVFSSSISFPCREQRSQDSRMTFRERTERHEMQILSKPEFI
UniProt	Q6W5P4
Protein Data Bank	N/A
GPCR-HGmod model	Q6W5P4
3D structure model	This predicted structure model is from GPCR-EXP Q6W5P4.
BioLiP	N/A
Therapeutic Target Database	T20958
ChEMBL	CHEMBL5162
IUPHAR	302
DrugBank	BE0000948

Ligand

Name	8-Phenyltheophylline
Molecular formula	C13H12N4O2
IUPAC name	1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
Molecular weight	256.265
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.2
Synonyms	1,3-Dimethyl-8-phenyl-3,9-dihydro-purine-2,6-dione 8-PHENYL THEOPHYLLINE AKOS002153928 HMS3262H16 MLS000069624 NCGC00261602-01 PDSP1_000327 STL293634 1,3-Dimethyl-8-phenylxanthine crystalline 8-PT BDBM82015 DB-057624 Lopac0_000917 NCGC00015807-02 NSC14127 SCHEMBL516432 Tox21_500917 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-phenyl- AB0126888 CC-23431 EU-0100917 MCULE-1759707029 NCGC00094228-01 P 2278 SR-01000076062-1 ZINC6530699 1,3-dimethyl-8-phenyl-3,7-dihydro-1H-purine-2,6-dione 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione 8-Phenyl-1,3-dimethylxanthine AKOS015905559 CHEMBL62350 I14-22476 MolPort-002-605-303 NSC 14127 PDSP2_000320 T8323 1,3-DIMETHYL-8-PHENYLXANTHINE, CRYSTALLINE C-30345 DTXSID90242119 LP00917 NCGC00015807-03 NSC_1922 SMR000058251 UNII-E6M543P3BL 1,3-dimethyl-8-phenyl-1,3,7-trihydropurine-2,6-dione 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-phenyl- (9CI) AC1L1CIX CCG-204999 FT-0633195 MFCD00005582 NCGC00094228-02 PDSP1_000322 ST057362 1,3-Dimethyl-8-phenyl-3,7-dihydro-purine-2,6-dione 1,3-Dimethyl-8-phenylxanthine BBL023763 D0V8MD Lopac-P-2278 NCGC00015807-01 NSC-14127 PDSP2_000325 Theophylline, 8-phenyl- 1H-Purine-2,6-dione, 2,3,6,7-tetrahydro-1,3-dimethyl-8-phenyl- 961-45-5 CAS_1922 E6M543P3BL LS-127071 NCGC00015807-04 Oprea1_390706 SR-01000076062 VU0254233-3 1,3-dimethyl-8-phenyl-1H-purine-2,6(3H,7H)-dione [ Show all ]
Inchi Key	PJFMAVHETLRJHJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
PubChem CID	1922
ChEMBL	CHEMBL62350
IUPHAR	N/A
BindingDB	82015
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Potency	251.2 nM	PubChem BioAssay data set	ChEMBL

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