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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	paxilline
Molecular formula	C27H33NO4
IUPAC name	(1S,2R,5S,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one
Molecular weight	435.564
Hydrogen bond acceptor	4
Hydrogen bond donor	3
XlogP	3.5
Synonyms	FT-0630697 KBio2_000147 LS-39378 NSC 658707 SR-01000597527-1 3T9U9Z96L7 Bio2_000147 C13782 HMS1989H09 KBio3_000293 MLS000028812 Paxilline, powder, >=98% (HPLC) ZX-AFC003114 AKOS024456907 BRD-K38251852-001-02-5 CHEBI:34907 cid_105008 HMS3402H09 KBioSS_000147 NCGC00025342-07 Spectrum5_001975 2H-1-Benzopyrano(5',6':6,7)indeno(1,2-b)indol-3(4bh)-one, 5,6,6a,7,12,12b,12c,13,14,14a-decahydro-4b-hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, (2-alpha,4b-beta,6a-alpha,12b-beta,12c-alpha,14a-beta)- Bio1_000617 BSPBio_001427 HMS1361H09 KBio2_002715 MCULE-5541524519 UNII-3T9U9Z96L7 57186-25-1 Bio2_000627 CBiol_001842 HMS2232J18 KBio3_000294 MolPort-003-983-661 SCHEMBL361232 BDBM50854 BRD-K38251852-001-06-6 EDD20523-48C0-4594-B22A-1FE297F60611 IDI1_033897 KC-155 NCGC00025342-07_C27H33NO4_(2R,4bS,6aS,12bS,12cR,14aS)-4b-Hydroxy-2-(2-hydroxy-2-propanyl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one SR-01000597527 2H-Pyrano(2'',3'':5',6')benz(1',2':6,7)indeno(1,2-b)indol-3(4bH)-one, 5,6,6a,7,12,12b,12c,13,14,14a-decahydro-4b-hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, (2R,4bS,6aS,12bS,12cR,14aS)- Bio1_001106 C-22304 HMS1791H09 KBio2_005283 MFCD00083464 Paxilline solution, 100 mug/mL in acetonitrile, analytical standard ZINC3996035 AC1L2XVK BN0414 CC-33483 CHEMBL410063 HMS3268F05 KBioGR_000147 NCGC00025342-05 SMR000058863 (2R,4bS,6aS,12bS,12cR,14aS)-5,6,6a,7,12,12b,12c,13,14,14a-Decahydro-4b-hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-2H-pyrano[2'',3'':5',6']benz[1',2':6,7]indeno[1,2-b]indol-3(4bH)-one Bio1_000128 BRN 5317894 [ Show all ]
Inchi Key	ACNHBCIZLNNLRS-UBGQALKQSA-N
Inchi ID	InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1
PubChem CID	105008
ChEMBL	CHEMBL410063
IUPHAR	N/A
BindingDB	N/A
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	10000.0 nM	PubChem BioAssay data set	ChEMBL

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