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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

NameCHEMBL3086281
Molecular formulaC57H77N15O12
IUPAC name(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]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 weight1164.34
Hydrogen bond acceptor14
Hydrogen bond donor16
XlogP0.2
SynonymsBDBM50442980
Inchi KeyKRFPQXDNIGUKSZ-BWLQCVBFSA-N
Inchi IDInChI=1S/C57H77N15O12/c1-33(2)26-42(51(79)64-40(20-13-25-63-56(61)62-3)50(78)65-41(48(60)76)28-34-14-7-4-8-15-34)70-57(84)72-71-55(83)44(30-36-18-11-6-12-19-36)67-54(82)46(32-73)69-53(81)45(31-47(59)75)68-52(80)43(29-35-16-9-5-10-17-35)66-49(77)39(58)27-37-21-23-38(74)24-22-37/h4-12,14-19,21-24,33,39-46,73-74H,13,20,25-32,58H2,1-3H3,(H2,59,75)(H2,60,76)(H,64,79)(H,65,78)(H,66,77)(H,67,82)(H,68,80)(H,69,81)(H,71,83)(H3,61,62,63)(H2,70,72,84)/t39-,40+,41+,42+,43+,44+,45+,46+/m1/s1
PubChem CID72713069
ChEMBLCHEMBL3086281
IUPHARN/A
BindingDB50442980
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
FC7.7 -PMID24047141ChEMBL
Ki0.086 nMPMID24047141ChEMBL
Ki0.086 nMPMID24047141BindingDB

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