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	MLS000577677
Molecular formula	C24H28N4O
IUPAC name	(Z)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
Molecular weight	388.515
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	5.3
Synonyms	3-[4-(diethylamino)-2-isopropoxyphenyl]-2-(5-methyl-1H-benzimidazol-2-yl)acrylonitrile DTXSID40416469 AKOS024354048 MolPort-002-154-028 (Z)-3-(4-DIETHYLAMINO-2-ISOPROPOXY-PHENYL)-2-(5-METHYL-1H-BENZIMIDAZOL-2-YL)-ACRYLONITRILE (Z)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)-2-propenenitrile CHEMBL1353925 ZINC13130753 5526-78-3 HMS2475A14 BDBM50964 REGID_for_CID_5334290 (Z)-3-[4-(diethylamino)-2-isopropoxy-phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)acrylonitrile (Z)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile cid_5334290 AC1NSHNN SMR000186091 (Z)-3-[4-(diethylamino)-2-propan-2-yloxy-phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile [ Show all ]
Inchi Key	CHSZSBKIAWWNAY-UYRXBGFRSA-N
Inchi ID	InChI=1S/C24H28N4O/c1-6-28(7-2)20-10-9-18(23(14-20)29-16(3)4)13-19(15-25)24-26-21-11-8-17(5)12-22(21)27-24/h8-14,16H,6-7H2,1-5H3,(H,26,27)/b19-13-
PubChem CID	5334290
ChEMBL	CHEMBL1353925
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Potency	3981.1 nM	PubChem BioAssay data set	ChEMBL

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