Zhang Lab

University of Michigan

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	MLS000559003
Molecular formula	C22H22N6O
IUPAC name	1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine
Molecular weight	386.459
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.4
Synonyms	1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine cid_4889526 ZINC17440280 AC1NKK88 MLS-0074980.0001 1-(3-methoxypropyl)-3-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine SMR000149319 HMS2450M08 [1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-yl]amine AKOS005531669 1-(3-methoxypropyl)-3-(1-methyl-2-benzimidazolyl)-2-pyrrolo[3,2-b]quinoxalinamine CHEMBL1524932 STK713805 883964-88-3 MCULE-5278361519 1-(3-Methoxy-propyl)-3-(1-methyl-1H-benzoimidazol-2-yl)-1H-pyrrolo[2,3-b]quinoxalin-2-ylamine BDBM52304 MolPort-002-641-344 [ Show all ]
Inchi Key	QXNGSBMMEOFHHP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H22N6O/c1-27-17-11-6-5-10-16(17)26-21(27)18-19-22(28(20(18)23)12-7-13-29-2)25-15-9-4-3-8-14(15)24-19/h3-6,8-11H,7,12-13,23H2,1-2H3
PubChem CID	4889526
ChEMBL	CHEMBL1524932
IUPHAR	N/A
BindingDB	52304
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	12589.3 nM	PubChem BioAssay data set	ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218