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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

NameCHEMBL3891679
Molecular formulaC80H115N19O20S
IUPAC name2-[4-[2-[2-[2-[2-[[(2S)-1-[[(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]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1694.97
Hydrogen bond acceptor26
Hydrogen bond donor17
XlogP-6.3
SynonymsN/A
Inchi KeyIOGJWEVLAOGGRE-PUBDORAJSA-N
Inchi IDInChI=1S/C80H115N19O20S/c1-49(2)37-60(77(114)90-58(73(82)110)23-36-120-6)92-78(115)62(39-55-41-83-48-87-55)89-64(101)42-86-79(116)71(50(3)4)95-74(111)51(5)88-76(113)61(38-54-40-85-57-20-14-13-19-56(54)57)93-75(112)59(21-22-63(81)100)91-80(117)72(70(52-15-9-7-10-16-52)53-17-11-8-12-18-53)94-66(103)47-119-35-34-118-33-24-84-65(102)43-96-25-27-97(44-67(104)105)29-31-99(46-69(108)109)32-30-98(28-26-96)45-68(106)107/h7-20,40-41,48-51,58-62,70-72,85H,21-39,42-47H2,1-6H3,(H2,81,100)(H2,82,110)(H,83,87)(H,84,102)(H,86,116)(H,88,113)(H,89,101)(H,90,114)(H,91,117)(H,92,115)(H,93,112)(H,94,103)(H,95,111)(H,104,105)(H,106,107)(H,108,109)/t51-,58-,59-,60-,61-,62-,71-,72-/m0/s1
PubChem CID134136367
ChEMBLCHEMBL3891679
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
IC50<50.0 nMNoneChEMBL

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