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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

NameMLS000092917
Molecular formulaC22H29N5O3S
IUPAC name5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)pentanamide
Molecular weight443.566
Hydrogen bond acceptor5
Hydrogen bond donor3
XlogP2.1
Synonyms5-(4-keto-8-methoxy-2-thioxo-1,5-dihydropyrimid[5,4-b]indol-3-yl)-N-(2-pyrrolidinoethyl)valeramide
SMR000028553
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[2-(1-pyrrolidinyl)ethyl]pentanamide
HMS2430B07
ZINC100451541
[ Show all ]
Inchi KeyABRYDOSFOASSTA-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H29N5O3S/c1-30-15-7-8-17-16(14-15)19-20(24-17)21(29)27(22(31)25-19)12-3-2-6-18(28)23-9-13-26-10-4-5-11-26/h7-8,14,24H,2-6,9-13H2,1H3,(H,23,28)(H,25,31)
PubChem CID3244338
ChEMBLCHEMBL3182828
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
Potency19952.6 nMPubChem BioAssay data setChEMBL

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