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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

NameCHEMBL3087928
Molecular formulaC61H83N17O14
IUPAC name(2R)-N-[(2S)-1-[[(2S)-4-amino-1-[[(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]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1278.44
Hydrogen bond acceptor16
Hydrogen bond donor18
XlogP-1.6
SynonymsBDBM50442978
Inchi KeyXTCYXPJXUFWIJE-BEYWZTISSA-N
Inchi IDInChI=1S/C61H83N17O14/c1-34(2)26-43(54(86)69-41(20-13-25-68-60(66)67-3)53(85)70-42(51(65)83)28-35-14-7-4-8-15-35)76-61(92)78-77-59(91)45(30-37-18-11-6-12-19-37)73-58(90)48(33-79)75-57(89)47(32-50(64)82)74-55(87)44(29-36-16-9-5-10-17-36)72-56(88)46(31-49(63)81)71-52(84)40(62)27-38-21-23-39(80)24-22-38/h4-12,14-19,21-24,34,40-48,79-80H,13,20,25-33,62H2,1-3H3,(H2,63,81)(H2,64,82)(H2,65,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,66,67,68)(H2,76,78,92)/t40-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1
PubChem CID72711802
ChEMBLCHEMBL3087928
IUPHARN/A
BindingDB50442978
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
FC1.5 -PMID24047141ChEMBL
Ki0.12 nMPMID24047141BindingDB
Ki0.12 nMPMID24047141ChEMBL

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