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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

NamePeptide analogue, 25a
Molecular formulaC42H54FN9O6
IUPAC nameN-[(2S)-1-[[(2S,4S)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-6-methylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
Molecular weight799.949
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP3.0
SynonymsCHEMBL450923
BDBM26346
(2S,4S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-5-[(2S)-2-[(4-fluorophenyl)formamido]-3-phenylpropanamido]-4-hydroxy-2-(2-methylpropyl)pentanamide
Inchi KeyGCPYOJSLSJRNKG-ZDWAKIIJSA-N
Inchi IDInChI=1S/C42H54FN9O6/c1-25(2)19-28(21-31(53)24-49-40(57)36(20-26-9-4-3-5-10-26)52-38(55)27-14-16-30(43)17-15-27)39(56)50-34(13-8-18-47-42(45)46)41(58)51-35(37(44)54)22-29-23-48-33-12-7-6-11-32(29)33/h3-7,9-12,14-17,23,25,28,31,34-36,48,53H,8,13,18-22,24H2,1-2H3,(H2,44,54)(H,49,57)(H,50,56)(H,51,58)(H,52,55)(H4,45,46,47)/t28-,31-,34-,35-,36-/m0/s1
PubChem CID25138130
ChEMBLCHEMBL450923
IUPHARN/A
BindingDB26346
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
IC5032.0 nMPMID19007202BindingDB,ChEMBL
Ratio IC50330.0 -PMID19007202ChEMBL

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