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GPCR

NameKiSS-1 receptor
SpeciesHomo sapiens (Human)
GeneKISS1R
SynonymMetastin receptor
Kisspeptins receptor
kisspeptin receptor
KiSS1-derived peptide receptor
KiSS-1R
[ Show all ]
DiseaseProstate cancer
Length398
Amino acid sequenceMHTVATSGPNASWGAPANASGCPGCGANASDGPVPSPRAVDAWLVPLFFAALMLLGLVGNSLVIYVICRHKPMRTVTNFYIANLAATDVTFLLCCVPFTALLYPLPGWVLGDFMCKFVNYIQQVSVQATCATLTAMSVDRWYVTVFPLRALHRRTPRLALAVSLSIWVGSAAVSAPVLALHRLSPGPRAYCSEAFPSRALERAFALYNLLALYLLPLLATCACYAAMLRHLGRVAVRPAPADSALQGQVLAERAGAVRAKVSRLVAAVVLLFAACWGPIQLFLVLQALGPAGSWHPRSYAAYALKTWAHCMSYSNSALNPLLYAFLGSHFRQAFRRVCPCAPRRPRRPRRPGPSDPAAPHAELLRLGSHPAPARAQKPGSSGLAARGLCVLGEDNAPL
UniProtQ969F8
Protein Data BankN/A
GPCR-HGmod modelQ969F8
3D structure modelThis predicted structure model is from GPCR-EXP Q969F8.
BioLiPN/A
Therapeutic Target DatabaseT39123
ChEMBLCHEMBL5413
IUPHAR266
DrugBankN/A

Ligand

NameCHEMBL3085811
Molecular formulaC52H75N15O13
IUPAC name(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
Molecular weight1118.26
Hydrogen bond acceptor15
Hydrogen bond donor17
XlogP-2.0
SynonymsBDBM50442974
Inchi KeyQSIHBCOELYBZFI-VHDTVBMRSA-N
Inchi IDInChI=1S/C52H75N15O13/c1-28(2)22-37(46(75)59-35(16-11-21-58-51(56)57-4)45(74)60-36(43(55)72)24-30-12-7-5-8-13-30)64-52(80)67-66-49(78)38(25-31-14-9-6-10-15-31)61-48(77)40(27-68)63-47(76)39(26-41(54)71)62-50(79)42(29(3)69)65-44(73)34(53)23-32-17-19-33(70)20-18-32/h5-10,12-15,17-20,28-29,34-40,42,68-70H,11,16,21-27,53H2,1-4H3,(H2,54,71)(H2,55,72)(H,59,75)(H,60,74)(H,61,77)(H,62,79)(H,63,76)(H,65,73)(H,66,78)(H3,56,57,58)(H2,64,67,80)/t29-,34-,35+,36+,37+,38+,39+,40+,42+/m1/s1
PubChem CID72712871
ChEMBLCHEMBL3085811
IUPHARN/A
BindingDB50442974
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
FC8.9 -PMID24047141ChEMBL
Ki0.2 nMPMID24047141ChEMBL
Ki0.2 nMPMID24047141BindingDB

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