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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

Namecompound 9f
Molecular formulaC24H28F3N3O4
IUPAC name2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
Molecular weight479.5
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP3.9
SynonymsGTPL8508
2-[(5R)-4-{2-[3-(3-methylbutoxy)phenyl]acetyl}-8-(trifluoromethyl)-1H,2H,3H,4H,5H-pyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
compound 9f [PMID: 24412111]
D0D5IV
Inchi KeyDFAPMGLBHDJMNX-LJQANCHMSA-N
Inchi IDInChI=1S/C24H28F3N3O4/c1-15(2)8-11-34-17-5-3-4-16(12-17)13-21(31)30-10-9-28-23-18(19(30)14-22(32)33)6-7-20(29-23)24(25,26)27/h3-7,12,15,19H,8-11,13-14H2,1-2H3,(H,28,29)(H,32,33)/t19-/m1/s1
PubChem CID91827365
ChEMBLN/A
IUPHAR8508
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC5017.0 nMPMID24412111IUPHAR

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