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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

NameCHEMBL267862
Molecular formulaC66H99N19O13
IUPAC name(2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-[[butylamino-(cyanoamino)methylidene]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Molecular weight1366.64
Hydrogen bond acceptor18
Hydrogen bond donor16
XlogP0.7
SynonymsN/A
Inchi KeyBJXVSYFFAWHYGX-XDWMFSOYSA-N
Inchi IDInChI=1S/C66H99N19O13/c1-7-8-26-72-66(74-37-67)73-28-12-9-16-46(78-62(95)52(33-44-35-70-38-75-44)83-58(91)47-23-24-55(88)77-47)57(90)84-53(36-86)63(96)82-50(31-42-19-21-45(87)22-20-42)60(93)81-51(32-43-15-13-25-69-34-43)61(94)80-49(30-39(2)3)59(92)79-48(17-10-11-27-71-40(4)5)65(98)85-29-14-18-54(85)64(97)76-41(6)56(68)89/h13,15,19-22,25,34-35,38-41,46-54,71,86-87H,7-12,14,16-18,23-24,26-33,36H2,1-6H3,(H2,68,89)(H,70,75)(H,76,97)(H,77,88)(H,78,95)(H,79,92)(H,80,94)(H,81,93)(H,82,96)(H,83,91)(H,84,90)(H2,72,73,74)/t41-,46-,47+,48+,49+,50+,51-,52+,53+,54+/m1/s1
PubChem CID44316878
ChEMBLCHEMBL267862
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
Relative potency1.7 -PMID1714956ChEMBL

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