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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

NameCHEMBL406337
Molecular formulaC79H101ClN16O14
IUPAC name(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1534.22
Hydrogen bond acceptor16
Hydrogen bond donor15
XlogP4.8
SynonymsAc-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Ac)]-D-[Aph(Cbm)]-Leu-ILys-Pro-DAla-NH2
BDBM50102434
Inchi KeyBADQPWIJLVLFOS-STRMTVNPSA-N
Inchi IDInChI=1S/C79H101ClN16O14/c1-45(2)36-61(70(101)89-60(17-10-11-34-84-46(3)4)78(109)96-35-13-18-68(96)77(108)85-47(5)69(81)100)90-72(103)64(39-52-24-31-59(32-25-52)88-79(82)110)92-74(105)65(40-51-22-29-58(30-23-51)86-48(6)98)94-76(107)67(44-97)95-75(106)66(42-54-14-12-33-83-43-54)93-73(104)63(38-50-20-27-57(80)28-21-50)91-71(102)62(87-49(7)99)41-53-19-26-55-15-8-9-16-56(55)37-53/h8-9,12,14-16,19-33,37,43,45-47,60-68,84,97H,10-11,13,17-18,34-36,38-42,44H2,1-7H3,(H2,81,100)(H,85,108)(H,86,98)(H,87,99)(H,89,101)(H,90,103)(H,91,102)(H,92,105)(H,93,104)(H,94,107)(H,95,106)(H3,82,88,110)/t47-,60+,61+,62-,63-,64-,65+,66-,67+,68+/m1/s1
PubChem CID16144515
ChEMBLCHEMBL406337
IUPHARN/A
BindingDB50102434
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
IC506.1 nMPMID11462984BindingDB,ChEMBL
Kd0.501 nMPMID11462984BindingDB
Kd0.5012 nMPMID11462984ChEMBL

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