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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	Dihydroergotamine mesylate
Molecular formula	C34H41N5O8S
IUPAC name	(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
Molecular weight	679.789
Hydrogen bond acceptor	9
Hydrogen bond donor	4
XlogP	None
Synonyms	Dihydroergotamine mesilate Dihytamine HMS501N14 NCGC00261042-01 SR-01000075382-1 511-12-6 (Parent) ADYPXRFPBQGGAH-UMYZUSPBSA-N CS-2903 Dihydroergotamine mesylate (USP) Ergotoman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-, monomethanesulfonate (salt) LP00357 Pharmakon1600-01500248 SR-01000597746-1 9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione mesylate C33H37N5O5.CH4O3S D02211 Dihydergot Dihydroergotamine methanesulfonate HMS2094K05 MolPort-003-666-163 SPECTRUM1500248 UNII-81AXN7R2QT (10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate AC1L2FO7 Dihydroergotamine mesilate (JP17) EINECS 228-235-6 HY-B0670A NSC-759848 SR-01000075382-3 6190-39-2 AKOS024282478 D 2763 Dihydroergotamine mesylate [USAN:USP] EU-0100357 LS-64558 rboxamide methanesulfonate(salt) ST056346 9,10-Dihydroergotamine mesylate CCG-39548 DETMS Dihydroergotamine (mesylate) Dihydroergotamine monomethanesulfonate HMS3261G15 MT 300 SR-01000075382 (6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxa AC1Q6WD6 CHEMBL1200517 Ergotamine, 9,10-dihydro-, monomethanesulfonate (salt) I14-101170 NSC759848 SR-01000597746 81AXN7R2QT AN-21195 D.H.E. 45 DHE-45 Dihydroergotamine mesylate [USAN] HMS1920G16 mide methanesulfonate SCHEMBL40843 Tox21_500357 (10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman mesylate 9,10-dihydroergotamine methanesulfonate CHEBI:59756 [ Show all ]
Inchi Key	ADYPXRFPBQGGAH-UMYZUSPBSA-N
Inchi ID	InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1
PubChem CID	71171
ChEMBL	CHEMBL1200517
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. Partition coefficient log P of this ligand is not available.

Experimental Data

Parameter	Value	Reference	Database source
Potency	10000.0 nM	PubChem BioAssay data set	ChEMBL

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