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

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA FASPR

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

You can:

GPCR

NameNeuropeptide S receptor
SpeciesHomo sapiens (Human)
GeneNPSR1
SynonymNPS receptor
PGR14
GPR154
G-protein coupled receptor PGR14
G-protein coupled receptor for asthma susceptibility
[ Show all ]
DiseaseNeurological disease
Length371
Amino acid sequenceMPANFTEGSFDSSGTGQTLDSSPVACTETVTFTEVVEGKEWGSFYYSFKTEQLITLWVLFVFTIVGNSVVLFSTWRRKKKSRMTFFVTQLAITDSFTGLVNILTDINWRFTGDFTAPDLVCRVVRYLQVVLLYASTYVLVSLSIDRYHAIVYPMKFLQGEKQARVLIVIAWSLSFLFSIPTLIIFGKRTLSNGEVQCWALWPDDSYWTPYMTIVAFLVYFIPLTIISIMYGIVIRTIWIKSKTYETVISNCSDGKLCSSYNRGLISKAKIKAIKYSIIIILAFICCWSPYFLFDILDNFNLLPDTQERFYASVIIQNLPALNSAINPLIYCVFSSSISFPCREQRSQDSRMTFRERTERHEMQILSKPEFI
UniProtQ6W5P4
Protein Data BankN/A
GPCR-HGmod modelQ6W5P4
3D structure modelThis predicted structure model is from GPCR-EXP Q6W5P4.
BioLiPN/A
Therapeutic Target DatabaseT20958
ChEMBLCHEMBL5162
IUPHAR302
DrugBankBE0000948

Ligand

NameMLS000766439
Molecular formulaC31H34N2O4
IUPAC name(4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone
Molecular weight498.623
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP4.2
SynonymsCHEMBL1312994
HMS2223M22
SMR000389636
BRD-K71823644-001-01-4
(4-benzylpiperazin-1-yl)((2R,4R)-2-(4-(hydroxymethyl)benzyloxy)-4-phenyl-3,4-dihydro-2H-pyran-6-yl)methanone
Inchi KeyADYZRQHNPQJLDQ-MFMCTBQISA-N
Inchi IDInChI=1S/C31H34N2O4/c34-22-25-11-13-26(14-12-25)23-36-30-20-28(27-9-5-2-6-10-27)19-29(37-30)31(35)33-17-15-32(16-18-33)21-24-7-3-1-4-8-24/h1-14,19,28,30,34H,15-18,20-23H2/t28-,30+/m0/s1
PubChem CID16195729
ChEMBLCHEMBL1312994
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Potency7943.3 nMPubChem BioAssay data setChEMBL

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