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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

NameCHEMBL260750
Molecular formulaC92H90F4N16O12
IUPAC nameethyl 3-[[benzyl-[2-[(2S)-2-[3-[4-[3-[[(2S)-1-[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-6-ethoxycarbonyl-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]prop-1-ynyl]phenyl]prop-2-ynylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]methyl]-8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
Molecular weight1687.83
Hydrogen bond acceptor22
Hydrogen bond donor6
XlogP10.1
SynonymsBDBM50376874
Inchi KeyAYSNZGNKUTWZLL-KAUZTFBMSA-N
Inchi IDInChI=1S/C92H90F4N16O12/c1-5-97-89(121)101-65-41-37-63(38-42-65)81-77(111-85(117)69(87(119)123-7-3)53-107(91(111)103-81)51-67-71(93)27-15-28-72(67)94)55-105(49-61-21-11-9-12-22-61)57-79(113)109-47-19-31-75(109)83(115)99-45-17-25-59-33-35-60(36-34-59)26-18-46-100-84(116)76-32-20-48-110(76)80(114)58-106(50-62-23-13-10-14-24-62)56-78-82(64-39-43-66(44-40-64)102-90(122)98-6-2)104-92-108(52-68-73(95)29-16-30-74(68)96)54-70(86(118)112(78)92)88(120)124-8-4/h9-16,21-24,27-30,33-44,53-54,75-76H,5-8,19-20,31-32,45-52,55-58H2,1-4H3,(H,99,115)(H,100,116)(H2,97,101,121)(H2,98,102,122)/t75-,76-/m0/s1
PubChem CID44451408
ChEMBLCHEMBL260750
IUPHARN/A
BindingDB50376874
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
Efficacy46.0 %PMID18282756ChEMBL
Efficacy65.0 %PMID18282756ChEMBL
Ki740.0 nMPMID18282756BindingDB,ChEMBL

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