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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

NameCHEMBL3945599
Molecular formulaC65H101N19O17S
IUPAC name2-[4-[2-[4-[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-oxoethyl]piperazin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1452.7
Hydrogen bond acceptor24
Hydrogen bond donor15
XlogP-8.8
SynonymsN/A
Inchi KeyJCWKJVKOTDXHSO-HIROZZFNSA-N
Inchi IDInChI=1S/C65H101N19O17S/c1-39(2)27-48(63(99)75-46(59(67)95)13-26-102-6)76-64(100)50(29-43-31-68-38-71-43)74-52(86)32-70-65(101)58(40(3)4)78-60(96)41(5)72-62(98)49(28-42-30-69-45-10-8-7-9-44(42)45)77-61(97)47(11-12-51(66)85)73-53(87)33-79-22-24-84(25-23-79)54(88)34-80-14-16-81(35-55(89)90)18-20-83(37-57(93)94)21-19-82(17-15-80)36-56(91)92/h7-10,30-31,38-41,46-50,58,69H,11-29,32-37H2,1-6H3,(H2,66,85)(H2,67,95)(H,68,71)(H,70,101)(H,72,98)(H,73,87)(H,74,86)(H,75,99)(H,76,100)(H,77,97)(H,78,96)(H,89,90)(H,91,92)(H,93,94)/t41-,46-,47-,48-,49-,50-,58-/m0/s1
PubChem CID134145350
ChEMBLCHEMBL3945599
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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