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	N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1H-pyrazole-4-carboxamide
Molecular formula	C22H19F6N3OS
IUPAC name	N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazole-4-carboxamide
Molecular weight	487.464
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	5.9
Synonyms	MCULE-2705386313 321553-25-7 N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H-pyrazole-4-carboxamide AKOS005087543 HMS2424J12 SMR000169713 MLS000325851 3F-315S N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazole-4-carboxamide KS-000035CJ ZINC3128566 MolPort-002-864-489 AC1MXASN CHEMBL1420206 [ Show all ]
Inchi Key	AEYJCFPXVJRTGQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H19F6N3OS/c1-12-7-8-16(9-13(12)2)29-19(32)17-18(22(26,27)28)30-31(3)20(17)33-11-14-5-4-6-15(10-14)21(23,24)25/h4-10H,11H2,1-3H3,(H,29,32)
PubChem CID	3812674
ChEMBL	CHEMBL1420206
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	12589.3 nM	PubChem BioAssay data set	ChEMBL

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