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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

NameCHEMBL2152062
Molecular formulaC62H81N17O14
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]-4-(diaminomethylideneamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1288.44
Hydrogen bond acceptor16
Hydrogen bond donor18
XlogP-2.4
SynonymsBDBM50392492
Inchi KeyGNXNHNNQLQTELW-CVINIGLTSA-N
Inchi IDInChI=1S/C62H81N17O14/c1-33(2)23-44(57(89)73-42(21-22-69-62(67)68)56(88)74-43(53(66)85)25-34-11-5-3-6-12-34)72-52(84)31-71-55(87)45(26-35-13-7-4-8-14-35)76-61(93)49(32-80)79-60(92)48(29-51(65)83)78-58(90)46(27-37-30-70-41-16-10-9-15-39(37)41)77-59(91)47(28-50(64)82)75-54(86)40(63)24-36-17-19-38(81)20-18-36/h3-20,30,33,40,42-49,70,80-81H,21-29,31-32,63H2,1-2H3,(H2,64,82)(H2,65,83)(H2,66,85)(H,71,87)(H,72,84)(H,73,89)(H,74,88)(H,75,86)(H,76,93)(H,77,91)(H,78,90)(H,79,92)(H4,67,68,69)/t40-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
PubChem CID71449429
ChEMBLCHEMBL2152062
IUPHARN/A
BindingDB50392492
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
EC500.15 nMPMID22995619BindingDB,ChEMBL
Ratio EC502.3 -PMID22995619ChEMBL

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