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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

NameCHEMBL3314223
Molecular formulaC62H80N16O12
IUPAC name(2S)-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-oxobutan-2-yl]-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]butanediamide
Molecular weight1241.42
Hydrogen bond acceptor13
Hydrogen bond donor17
XlogP1.7
SynonymsBDBM50045506
Inchi KeyXJNLUQXTCXBGRF-UNALUGIBSA-N
Inchi IDInChI=1S/C62H80N16O12/c1-34(2)27-47(56(85)71-45(19-12-26-67-61(65)66-4)55(84)72-46(54(64)83)29-38-32-68-43-17-10-8-15-41(38)43)75-62(90)78-77-59(88)48(28-37-13-6-5-7-14-37)74-60(89)53(35(3)79)76-58(87)50(31-51(63)81)73-57(86)49(30-39-33-69-44-18-11-9-16-42(39)44)70-52(82)25-22-36-20-23-40(80)24-21-36/h5-11,13-18,20-21,23-24,32-35,45-50,53,68-69,79-80H,12,19,22,25-31H2,1-4H3,(H2,63,81)(H2,64,83)(H,70,82)(H,71,85)(H,72,84)(H,73,86)(H,74,89)(H,76,87)(H,77,88)(H3,65,66,67)(H2,75,78,90)/t35-,45+,46+,47+,48+,49-,50+,53+/m1/s1
PubChem CID118707492
ChEMBLCHEMBL3314223
IUPHARN/A
BindingDB50045506
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
EC500.3 nMPMID24918545ChEMBL
EC500.3 nMPMID24918545BindingDB
Ki0.039 nMPMID24918545BindingDB
Ki0.039 nMPMID24918545ChEMBL

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