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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

NameBDBM85504
Molecular formulaC72H101N17O13
IUPAC name(2S)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
Molecular weight1412.71
Hydrogen bond acceptor15
Hydrogen bond donor15
XlogP1.8
SynonymsSubstance P,[DArg1,DTrp7,9,Leu11]
Inchi KeyCCZPTCMHICPZGC-ITVCIXBRSA-N
Inchi IDInChI=1S/C72H101N17O13/c1-40(2)33-53(62(77)92)83-65(95)54(34-41(3)4)84-67(97)57(37-45-39-79-49-22-12-10-20-47(45)49)87-66(96)55(35-43-17-7-6-8-18-43)85-68(98)56(36-44-38-78-48-21-11-9-19-46(44)48)86-64(94)50(26-28-60(75)90)80-63(93)51(27-29-61(76)91)81-69(99)59-25-16-32-89(59)72(102)52(23-13-14-30-73)82-70(100)58-24-15-31-88(58)71(101)42(5)74/h6-12,17-22,38-42,50-59,78-79H,13-16,23-37,73-74H2,1-5H3,(H2,75,90)(H2,76,91)(H2,77,92)(H,80,93)(H,81,99)(H,82,100)(H,83,95)(H,84,97)(H,85,98)(H,86,94)(H,87,96)/t42-,50+,51+,52+,53+,54+,55+,56-,57+,58+,59+/m1/s1
PubChem CID57340150
ChEMBLN/A
IUPHARN/A
BindingDB85504
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki<10000.0 nMPMID10353842BindingDB

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