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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

NameMLS000068755
Molecular formulaC22H18ClN5O
IUPAC nameN-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide
Molecular weight403.87
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP4.7
Synonyms372505-45-8
KUC113455N
N-(1-butyl-3-cyano-2-pyrrolo[3,2-b]quinoxalinyl)-2-chlorobenzamide
SR-01000613485
BDBM30722
[ Show all ]
Inchi KeyABIGPTDIQKRVCS-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H18ClN5O/c1-2-3-12-28-20(27-22(29)14-8-4-5-9-16(14)23)15(13-24)19-21(28)26-18-11-7-6-10-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)
PubChem CID658797
ChEMBLCHEMBL1575869
IUPHARN/A
BindingDB30722
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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