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GPCR

NameGonadotropin-releasing hormone receptor
SpeciesHomo sapiens (Human)
GeneGNRHR
SynonymLHRHR
GnRH I receptor
Type I GnRHR
gnRH receptor
GnRH-R
[ Show all ]
DiseaseUterine leiomyoma
Hypothalamic hypogonadism
Ovulation
Prostate cancer
Prostate disease
[ Show all ]
Length328
Amino acid sequenceMANSASPEQNQNHCSAINNSIPLMQGNLPTLTLSGKIRVTVTFFLFLLSATFNASFLLKLQKWTQKKEKGKKLSRMKLLLKHLTLANLLETLIVMPLDGMWNITVQWYAGELLCKVLSYLKLFSMYAPAFMMVVISLDRSLAITRPLALKSNSKVGQSMVGLAWILSSVFAGPQLYIFRMIHLADSSGQTKVFSQCVTHCSFSQWWHQAFYNFFTFSCLFIIPLFIMLICNAKIIFTLTRVLHQDPHELQLNQSKNNIPRARLKTLKMTVAFATSFTVCWTPYYVLGIWYWFDPEMLNRLSDPVNHFFFLFAFLNPCFDPLIYGYFSL
UniProtP30968
Protein Data BankN/A
GPCR-HGmod modelP30968
3D structure modelThis predicted structure model is from GPCR-EXP P30968.
BioLiPN/A
Therapeutic Target DatabaseT12475
ChEMBLCHEMBL1855
IUPHAR256
DrugBankBE0000203

Ligand

NameCHEMBL392008
Molecular formulaC86H94F4N20O14
IUPAC nameethyl 3-[[benzyl-[2-[[1-[2-[2-[2-[2-[2-[4-[[[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-6-ethoxycarbonyl-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]methyl]-8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
Molecular weight1707.82
Hydrogen bond acceptor28
Hydrogen bond donor6
XlogP5.8
SynonymsBDBM50423185
Inchi KeyBCVFRJFPAFGAIY-UHFFFAOYSA-N
Inchi IDInChI=1S/C86H94F4N20O14/c1-5-91-83(117)95-61-29-25-59(26-30-61)77-73(109-79(113)67(81(115)123-7-3)51-105(85(109)97-77)49-65-69(87)21-15-22-70(65)88)53-103(45-57-17-11-9-12-18-57)55-75(111)93-43-63-47-107(101-99-63)33-35-119-37-39-121-41-42-122-40-38-120-36-34-108-48-64(100-102-108)44-94-76(112)56-104(46-58-19-13-10-14-20-58)54-74-78(60-27-31-62(32-28-60)96-84(118)92-6-2)98-86-106(50-66-71(89)23-16-24-72(66)90)52-68(80(114)110(74)86)82(116)124-8-4/h9-32,47-48,51-52H,5-8,33-46,49-50,53-56H2,1-4H3,(H,93,111)(H,94,112)(H2,91,95,117)(H2,92,96,118)
PubChem CID44434438
ChEMBLCHEMBL392008
IUPHARN/A
BindingDB50423185
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.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Activity89.0 %PMID17517510ChEMBL
IC50309.0 nMPMID17517510BindingDB
IC50309.03 nMPMID17517510ChEMBL
Ki194.98 nMPMID17517510ChEMBL

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