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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

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GPCR

NameNeuropeptide S receptor
SpeciesHomo sapiens (Human)
GeneNPSR1
SynonymG-protein coupled receptor for asthma susceptibility
vasopressin receptor-related receptor 1
G protein-coupled receptor 154
PGR14
NPS receptor
[ 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

Name4-(3,4-Dihydro-1H-isoquinolin-2-yl)-8-methoxy-5H-pyrimido[5,4-b]indole
Molecular formulaC20H18N4O
IUPAC name4-(3,4-dihydro-1H-isoquinolin-2-yl)-8-methoxy-5H-pyrimido[5,4-b]indole
Molecular weight330.391
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.7
SynonymsHMS2795K04
840471-85-4
MolPort-002-595-257
ZINC522518
MCULE-1026651811
[ Show all ]
Inchi KeyAAOZUMUCPQPFAA-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H18N4O/c1-25-15-6-7-17-16(10-15)18-19(23-17)20(22-12-21-18)24-9-8-13-4-2-3-5-14(13)11-24/h2-7,10,12,23H,8-9,11H2,1H3
PubChem CID931001
ChEMBLCHEMBL1533104
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
Potency10000.0 nMPubChem BioAssay data setChEMBL

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