Zhang Lab

National University of Singapore

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 ●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	CHEMBL226876
Molecular formula	C25H29ClN4O2S
IUPAC name	3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
Molecular weight	485.043
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	4.3
Synonyms	SMR000310704 3-[(4-chlorophenyl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide cid_6616154 ZINC13118827 AKOS002087814 MLS000621777 3-(4-chlorobenzyl)-N-(3-(4-methylpiperidin-1-yl)propyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide SR-01000558611 HMS624D12 BDBM50197623 MolPort-007-910-994 3-(4-chlorobenzyl)-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide ChemDiv1_013102 SR-01000558611-1 AC1O7QCG MCULE-6523449647 [ Show all ]
Inchi Key	DBDVPOWGJBLQMN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H29ClN4O2S/c1-17-9-13-29(14-10-17)12-2-11-27-23(31)19-5-8-21-22(15-19)28-25(33)30(24(21)32)16-18-3-6-20(26)7-4-18/h3-8,15,17H,2,9-14,16H2,1H3,(H,27,31)(H,28,33)
PubChem CID	6616154
ChEMBL	CHEMBL226876
IUPHAR	N/A
BindingDB	50197623
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	25118.9 nM	PubChem BioAssay data set	ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417