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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

NameCHEMBL1672379
Molecular formulaC40H64N12O11
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
Molecular weight889.025
Hydrogen bond acceptor13
Hydrogen bond donor12
XlogP-5.0
SynonymsBDBM50336911
(S)-2-((S)-2-((S)-5-amino-2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-2-amino-3-hydroxypropanamido)-4-methylpentanamido)propanamido)propanoyl)pyrrolidine-2-carboxamido)-5-oxopentanamido)-5-guanidinopentanamido)-3-phenylpropanoic acid
Inchi KeyNHCZEDDUCRWXKT-CJKZIAQFSA-N
Inchi IDInChI=1S/C40H64N12O11/c1-21(2)18-28(50-33(56)25(41)20-53)36(59)46-22(3)32(55)47-23(4)38(61)52-17-9-13-30(52)37(60)49-27(14-15-31(42)54)35(58)48-26(12-8-16-45-40(43)44)34(57)51-29(39(62)63)19-24-10-6-5-7-11-24/h5-7,10-11,21-23,25-30,53H,8-9,12-20,41H2,1-4H3,(H2,42,54)(H,46,59)(H,47,55)(H,48,58)(H,49,60)(H,50,56)(H,51,57)(H,62,63)(H4,43,44,45)/t22-,23-,25-,26-,27-,28-,29-,30-/m0/s1
PubChem CID53318788
ChEMBLCHEMBL1672379
IUPHARN/A
BindingDB50336911
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
IC50<3.0 nMPMID24900254BindingDB
IC50<30000.0 nMPMID24900254ChEMBL

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