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GPCR

NameBombesin receptor subtype-3
SpeciesHomo sapiens (Human)
GeneBRS3
Synonymbb3
BRS-3
bombesin receptor subtype-3
BB3 receptor
bombesin like receptor 3
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

NameCHEMBL2179912
Molecular formulaC23H21ClF3N3O2S
IUPAC name6-(4-tert-butylphenyl)sulfonyl-7-chloro-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
Molecular weight495.945
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP6.2
SynonymsSCHEMBL1085952
CBQIYLKRMLUSFL-UHFFFAOYSA-N
BDBM50400253
6-[(4-tert-butylphenyl)sulfonyl]-7-chloro-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepine
Inchi KeyCBQIYLKRMLUSFL-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H21ClF3N3O2S/c1-22(2,3)15-8-10-16(11-9-15)33(31,32)30-13-14-7-12-19(23(25,26)27)29-21(14)28-18-6-4-5-17(24)20(18)30/h4-12H,13H2,1-3H3,(H,28,29)
PubChem CID66901760
ChEMBLCHEMBL2179912
IUPHARN/A
BindingDB50400253
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
EC5063.0 nMPMID24900283BindingDB,ChEMBL
IC503.2 nMPMID24900283BindingDB,ChEMBL
max activation96.0 %PMID24900283ChEMBL

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