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GPCR

NameGastrin-releasing peptide receptor
SpeciesHomo sapiens (Human)
GeneGRPR
SynonymGRP-R
GRP-preferring bombesin receptor
gastrin-releasing peptide receptor
BB2 receptor
BB2
DiseaseSolid tumours
Breast cancer
Cancer
Irritable bowel syndrome
Length384
Amino acid sequenceMALNDCFLLNLEVDHFMHCNISSHSADLPVNDDWSHPGILYVIPAVYGVIILIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLITCAPVDASRYLADRWLFGRIGCKLIPFIQLTSVGVSVFTLTALSADRYKAIVRPMDIQASHALMKICLKAAFIWIISMLLAIPEAVFSDLHPFHEESTNQTFISCAPYPHSNELHPKIHSMASFLVFYVIPLSIISVYYYFIAKNLIQSAYNLPVEGNIHVKKQIESRKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFVTSICARLLAFTNSCVNPFALYLLSKSFRKQFNTQLLCCQPGLIIRSHSTGRSTTCMTSLKSTNPSVATFSLINGNICHERYV
UniProtP30550
Protein Data BankN/A
GPCR-HGmod modelP30550
3D structure modelThis predicted structure model is from GPCR-EXP P30550.
BioLiPN/A
Therapeutic Target DatabaseT99816
ChEMBLCHEMBL4959
IUPHAR39
DrugBankN/A

Ligand

NameCHEMBL3914573
Molecular formulaC68H106N20O21S2
IUPAC name(3S)-3-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[2-[2-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
Molecular weight1603.83
Hydrogen bond acceptor25
Hydrogen bond donor20
XlogP-6.8
SynonymsN/A
Inchi KeyBFVQQTZHZMLJOC-BDJHEDKBSA-N
Inchi IDInChI=1S/C68H106N20O21S2/c1-36(2)22-46(65(104)83-44(59(70)98)16-21-110-9)84-66(105)48(24-41-27-71-34-76-41)80-54(93)29-75-68(107)58(37(3)4)87-60(99)38(5)78-64(103)47(23-40-26-73-43-13-11-10-12-42(40)43)85-63(102)45(14-15-52(69)91)79-56(95)32-109-20-19-108-18-17-72-61(100)49(25-57(96)97)81-53(92)28-74-62(101)51(33-111-35-77-39(6)90)86-67(106)50(31-89)82-55(94)30-88(7)8/h10-13,26-27,34,36-38,44-51,58,73,89H,14-25,28-33,35H2,1-9H3,(H2,69,91)(H2,70,98)(H,71,76)(H,72,100)(H,74,101)(H,75,107)(H,77,90)(H,78,103)(H,79,95)(H,80,93)(H,81,92)(H,82,94)(H,83,104)(H,84,105)(H,85,102)(H,86,106)(H,87,99)(H,96,97)/t38-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
PubChem CID134143221
ChEMBLCHEMBL3914573
IUPHARN/A
BindingDBN/A
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
IC5070.0 nMNoneChEMBL

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