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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

NameCHEMBL3314218
Molecular formulaC57H76N16O11
IUPAC name(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide
Molecular weight1161.34
Hydrogen bond acceptor14
Hydrogen bond donor16
XlogP0.8
SynonymsBDBM50045501
Inchi KeyGMPDKZHBWSZMLZ-OKAKWAGCSA-N
Inchi IDInChI=1S/C57H76N16O11/c1-32(2)25-44(53(81)66-42(15-10-22-63-56(60)61-4)51(79)67-43(48(59)76)29-37-30-64-41-14-9-8-13-39(37)41)71-57(84)73-72-55(83)46(27-34-11-6-5-7-12-34)69-54(82)47(31-74)70-49(77)33(3)65-52(80)45(28-36-20-23-62-24-21-36)68-50(78)40(58)26-35-16-18-38(75)19-17-35/h5-9,11-14,16-21,23-24,30,32-33,40,42-47,64,74-75H,10,15,22,25-29,31,58H2,1-4H3,(H2,59,76)(H,65,80)(H,66,81)(H,67,79)(H,68,78)(H,69,82)(H,70,77)(H,72,83)(H3,60,61,63)(H2,71,73,84)/t33-,40+,42-,43-,44-,45+,46-,47-/m0/s1
PubChem CID118707487
ChEMBLCHEMBL3314218
IUPHARN/A
BindingDB50045501
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
EC500.7 nMPMID24918545ChEMBL
EC500.7 nMPMID24918545BindingDB
Ki0.2 nMPMID24918545BindingDB
Ki0.2 nMPMID24918545ChEMBL

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