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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

NameCID 44398121
Molecular formulaC82H99ClN20O16
IUPAC name(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2S)-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-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
Molecular weight1656.27
Hydrogen bond acceptor19
Hydrogen bond donor18
XlogP1.9
SynonymsN/A
Inchi KeyAVDWFNSYNAOKHY-ZHJDBSCFSA-N
Inchi IDInChI=1S/C82H99ClN20O16/c1-45(2)88-31-8-7-14-59(80(117)103-32-10-15-68(103)79(116)90-46(3)70(84)107)94-77(114)65(39-58-42-87-44-89-58)99-75(112)62(35-50-21-28-57(29-22-50)93-81(85)118)96-74(111)63(36-49-19-26-56(27-20-49)92-71(108)66-40-69(106)102-82(119)101-66)98-78(115)67(43-104)100-76(113)64(38-52-11-9-30-86-41-52)97-73(110)61(34-48-17-24-55(83)25-18-48)95-72(109)60(91-47(4)105)37-51-16-23-53-12-5-6-13-54(53)33-51/h5-6,9,11-13,16-30,33,41-42,44-46,59-68,88,104H,7-8,10,14-15,31-32,34-40,43H2,1-4H3,(H2,84,107)(H,87,89)(H,90,116)(H,91,105)(H,92,108)(H,94,114)(H,95,109)(H,96,111)(H,97,110)(H,98,115)(H,99,112)(H,100,113)(H3,85,93,118)(H2,101,102,106,119)/t46-,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+/m1/s1
PubChem CID44398121
ChEMBLCHEMBL263507
IUPHARN/A
BindingDB50170775
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
IC5010.64 nMPMID16033265BindingDB,ChEMBL

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