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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	Allopregnanolone
Molecular formula	C21H34O2
IUPAC name	1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Molecular weight	318.501
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	4.9
Synonyms	AN-45490 Brexanolone CHEMBL207538 DTXSID1046342 (3?,5?)-3-Hydroxy-pregnan-20-one NCGC00163287-01 3-a-tetrahydroprogesterone SAGE-547 3a,5a-THPROG 3alpha-hydroxy-5alpha-pregnane-20-one 5a-Pregnan-3a-ol-20-one AC1L3OU1 Allopregnan-3a-ol-20-one BDBM50191342 BRN 3211363 D11149 HY-101107 (3alpha,5alpha)-3-hydroxypregnan-20-one Pregnan-20-one, 3-hydroxy-, (3-alpha,5-alpha)- (9CI) 3-alpha-Hydroxy-5-alpha-pregnan-20-one ST082264 3a-Hydroxy-5a-pregnane-20-one 3\|A-OH-DHP 5alpha-Pregnan-3alpha-ol-20-one BPBio1_000728 CHEBI:50169 DSSTox_GSID_46342 (+)-3a-Hydroxy-5a-pregnan-20-one MFCD00003677 1-((3R,5S,8R,9S,10S,13S,14S,17S)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone Pregnanolone, (3alpha,5alpha)-isomer 3a,5a-Tetrahydroprogesterone ZINC4081043 3alpha-Hydroxy-5alpha-dihydroprogesterone 516-54-1 8E5D696A-EEBC-495D-A8C9-98FC9A593150 AURFZBICLPNKBZ-SYBPFIFISA-N Brexanolone (USAN/INN) CS-6401 EX-A1195 (3a)-Allopregnanolone NCGC00163287-02 3-alpha,5-alpha-Pregnanolone SCHEMBL588060 3a-Hydroxy-5a-dihydroprogesterone 3alpha-OH DHP 5a-Pregnane-3a-ol-20-one AKOS024285177 Allopregnan-3alpha-ol-20-one BIDD:PXR0069 C13712 DB11859 LMST02030156 (3\|A)-Allopregnanolone Pregnan-20-one, 3-hydroxy-, (3a,5a)- 3-alpha-tetrahydroprogesterone Tox21_112042 3alpha,5alpha-THP 4-08-00-00664 (Beilstein Handbook Reference) 5alpha-Pregnan-3alpha-ol-20-one, solid Allotetrahydroprogesterone BRD-K18172896-001-01-7 DSSTox_RID_81546 (1S,2S,7S,11S,14S,15S,5R,10R)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7. 0.0<2,7>.0<11,15>]heptadecane MolPort-003-892-356 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone S39XZ5QV8Y 3a,5a-THP 3alpha-hydroxy-5alpha-pregnan-20-one 516A541 AC-30353 Allopregnalone B7456 Brexanolone [USAN] D00VZZ GTPL4108 (3alpha)-Allopregnanolone Pregnan-20-one, 3-hydroxy-, (3-alpha,5-alpha)- 3-alpha,5-alpha-Tetrahydroprogesterone SGE-102 3a-Hydroxy-5a-pregnan-20-one 3\|A-hydroxy-5\|A-pregnan-20-one 5alpha pregnan 3alpha ol 20 one Allopregnan-3\|A-ol-20-one Biomol-NT_000266 CAS-128-20-1 DSSTox_CID_26342 LS-118573 1-((3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethan-1-one Pregnane-3alpha-ol-20-one, 5alpha- 3a,5a-Pregnanolone UNII-S39XZ5QV8Y 3alpha-Hydroxy-5alpha-20-one 5-alpha-Pregnan-20-one, 3-alpha-hydroxy- 5alpha-pregnane-3alpha-ol-20-one [ Show all ]
Inchi Key	AURFZBICLPNKBZ-SYBPFIFISA-N
Inchi ID	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
PubChem CID	92786
ChEMBL	CHEMBL207538
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	3162.3 nM	PubChem BioAssay data set	ChEMBL

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