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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

NameCHEMBL268659
Molecular formulaC40H51N11O6
IUPAC nameN-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide
Molecular weight781.919
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP1.2
SynonymsBDBM50216074
SCHEMBL5131745
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-4-methyl-2-{2-[(2S)-3-phenyl-2-(pyridin-4-ylformamido)propanamido]acetamido}pentanamide
Inchi KeyAGVSTORRAXPNFD-YRCZKMHPSA-N
Inchi IDInChI=1S/C40H51N11O6/c1-24(2)19-32(48-34(52)23-47-37(55)33(20-25-9-4-3-5-10-25)51-36(54)26-14-17-44-18-15-26)39(57)49-30(13-8-16-45-40(42)43)38(56)50-31(35(41)53)21-27-22-46-29-12-7-6-11-28(27)29/h3-7,9-12,14-15,17-18,22,24,30-33,46H,8,13,16,19-21,23H2,1-2H3,(H2,41,53)(H,47,55)(H,48,52)(H,49,57)(H,50,56)(H,51,54)(H4,42,43,45)/t30-,31-,32-,33-/m0/s1
PubChem CID16735729
ChEMBLCHEMBL268659
IUPHARN/A
BindingDB50216074
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Activity101.9 %PMID17579384ChEMBL
EC501.7 nMPMID17579384BindingDB,ChEMBL
Ratio EC502.4 -PMID17579384ChEMBL

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