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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	GR 89696 fumarate
Molecular formula	C23H29Cl2N3O7
IUPAC name	(E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
Molecular weight	530.399
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	None
Synonyms	SMR000466287 126766-32-3 CCG-221876 GR 89696 HMS3267N18 MolPort-003-941-452 SR-01000075500-3 4-[(3,4-Dichlorophenyl)acetyl]-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylic acid methyl ester fumarate CPD000466287 GR 89696 fumarate salt, solid Methyl 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylate fumarate NCGC00261257-01 SCHEMBL1282478 1-((3,4-Dichlorophenyl)acetyl)-4-acetyl-2-(1-pyrrolidinylmethyl)piperazine AKOS024456628 GR 103545 HMS2051L20 MLS000758305 SR-01000075500 4-([3,4-DICHLOROPHENYL]ACETYL)-3-(1-PYRROLIDINYLMETHYL)-1-PIPERAZINECARBOXYLIC ACID METHYL ESTER FUMARATE J-005434 NC00310 RT-013118 Tox21_500572 (1-pyrrolidinylmethyl)-1-piperazinecarboxylic acid methyl ester fumarate 4-[(3,4-Dichlorophenyl)acetyl]-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylic acid methyl ester fumarate salt EU-0100572 GR-89696 fumarate methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate fumarate SCHEMBL1282479 1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (E)-2-butenedioate (1:1) CCG-101060 GR 85571 HMS3261D06 MLS001424140 SR-01000075500-1 4-[(3,4-Dichlorophenyl)acetyl]-3- CHEMBL1256865 GR 89696 fumarate salt LP00572 NCGC00093956-01 SAM001247087 (E)-but-2-enedioic acid; methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate AC1O5XZT G-133 gr89696 MFCD00274044 [ Show all ]
Inchi Key	ABTNETSDXZBJTE-WLHGVMLRSA-N
Inchi ID	InChI=1S/C19H25Cl2N3O3.C4H4O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;5-3(6)1-2-4(7)8/h4-5,10,15H,2-3,6-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
PubChem CID	6442840
ChEMBL	CHEMBL1256865
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	3162.3 nM	PubChem BioAssay data set	ChEMBL

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