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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

NameBombesin receptor subtype-3
SpeciesHomo sapiens (Human)
GeneBRS3
Synonymbombesin receptor subtype-3
BRS-3
bombesin like receptor 3
BB3 receptor
bb3
DiseaseBreast cancer
Cancer
Length399
Amino acid sequenceMAQRQPHSPNQTLISITNDTESSSSVVSNDNTNKGWSGDNSPGIEALCAIYITYAVIISVGILGNAILIKVFFKTKSMQTVPNIFITSLAFGDLLLLLTCVPVDATHYLAEGWLFGRIGCKVLSFIRLTSVGVSVFTLTILSADRYKAVVKPLERQPSNAILKTCVKAGCVWIVSMIFALPEAIFSNVYTFRDPNKNMTFESCTSYPVSKKLLQEIHSLLCFLVFYIIPLSIISVYYSLIARTLYKSTLNIPTEEQSHARKQIESRKRIARTVLVLVALFALCWLPNHLLYLYHSFTSQTYVDPSAMHFIFTIFSRVLAFSNSCVNPFALYWLSKSFQKHFKAQLFCCKAERPEPPVADTSLTTLAVMGTVPGTGSIQMSEISVTSFTGCSVKQAEDRF
UniProtP32247
Protein Data BankN/A
GPCR-HGmod modelP32247
3D structure modelThis predicted structure model is from GPCR-EXP P32247.
BioLiPN/A
Therapeutic Target DatabaseT68887
ChEMBLCHEMBL4080
IUPHAR40
DrugBankN/A

Ligand

NameCHEMBL1095424
Molecular formulaC20H24N6
IUPAC name7-benzyl-5-pyrrolidin-1-yl-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-amine
Molecular weight348.454
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP2.8
Synonyms7-benzyl-5-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-amine
BDBM50317449
Inchi KeyLDIBYHVHPKHRLT-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H24N6/c21-18-17-15-8-11-25(12-14-6-2-1-3-7-14)13-16(15)20(22-19(17)24-23-18)26-9-4-5-10-26/h1-3,6-7H,4-5,8-13H2,(H3,21,22,23,24)
PubChem CID46887765
ChEMBLCHEMBL1095424
IUPHARN/A
BindingDB50317449
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Activity12.0 %PMID20371178ChEMBL
EC5010000.0 nMPMID20371178BindingDB,ChEMBL

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