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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

NameCHEMBL3087926
Molecular formulaC62H83N17O14
IUPAC name(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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 weight1290.45
Hydrogen bond acceptor16
Hydrogen bond donor19
XlogP-1.0
SynonymsBDBM50442981
Inchi KeyKUKLJJQXWSPGOA-ASGKHKFISA-N
Inchi IDInChI=1S/C62H83N17O14/c1-34(2)25-45(55(87)70-43(19-12-24-68-61(66)67-3)54(86)71-44(52(65)84)27-35-13-6-4-7-14-35)77-62(93)79-78-60(92)46(28-36-15-8-5-9-16-36)72-59(91)50(33-81)76-57(89)48(30-51(64)83)74-56(88)47(29-38-31-69-42-18-11-10-17-40(38)42)73-58(90)49(32-80)75-53(85)41(63)26-37-20-22-39(82)23-21-37/h4-11,13-18,20-23,31,34,41,43-50,69,80-82H,12,19,24-30,32-33,63H2,1-3H3,(H2,64,83)(H2,65,84)(H,70,87)(H,71,86)(H,72,91)(H,73,90)(H,74,88)(H,75,85)(H,76,89)(H,78,92)(H3,66,67,68)(H2,77,79,93)/t41-,43+,44+,45+,46+,47+,48+,49-,50+/m1/s1
PubChem CID72711589
ChEMBLCHEMBL3087926
IUPHARN/A
BindingDB50442981
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
FC3.7 -PMID24047141ChEMBL
Ki0.086 nMPMID24047141BindingDB
Ki0.086 nMPMID24047141ChEMBL

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