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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

NameCHEMBL3085805
Molecular formulaC57H80N18O13
IUPAC name(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]butanediamide
Molecular weight1225.38
Hydrogen bond acceptor15
Hydrogen bond donor18
XlogP-2.7
SynonymsBDBM50442969
Inchi KeyKEQGMZSOWIMVMX-KNMMNBRNSA-N
Inchi IDInChI=1S/C57H80N18O13/c1-30(2)22-39(50(82)66-37(20-13-21-64-56(62)63-4)49(81)67-38(47(61)79)23-32-14-7-5-8-15-32)73-57(88)75-74-55(87)40(24-33-16-9-6-10-17-33)69-54(86)44(29-76)72-53(85)43(27-46(60)78)71-51(83)41(25-34-28-65-36-19-12-11-18-35(34)36)70-52(84)42(26-45(59)77)68-48(80)31(3)58/h5-12,14-19,28,30-31,37-44,65,76H,13,20-27,29,58H2,1-4H3,(H2,59,77)(H2,60,78)(H2,61,79)(H,66,82)(H,67,81)(H,68,80)(H,69,86)(H,70,84)(H,71,83)(H,72,85)(H,74,87)(H3,62,63,64)(H2,73,75,88)/t31-,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1
PubChem CID72712231
ChEMBLCHEMBL3085805
IUPHARN/A
BindingDB50442969
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
FC4.9 -PMID24047141ChEMBL
Ki0.51 nMPMID24047141BindingDB
Ki0.51 nMPMID24047141ChEMBL

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