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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

NameCHEMBL3314227
Molecular formulaC69H85N17O13
IUPAC name(2S)-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanediamide
Molecular weight1360.55
Hydrogen bond acceptor14
Hydrogen bond donor19
XlogP3.1
SynonymsBDBM50045510
Inchi KeyBPKOEMOLZXHFHL-IMLQWGJDSA-N
Inchi IDInChI=1S/C69H85N17O13/c1-38(2)30-52(62(93)77-50(24-15-29-74-68(72)73-4)61(92)78-51(59(71)90)33-43-36-75-48-22-13-11-20-46(43)48)83-69(99)86-85-66(97)54(31-40-16-7-5-8-17-40)82-67(98)58(39(3)87)84-65(96)56(35-57(70)89)81-64(95)55(34-44-37-76-49-23-14-12-21-47(44)49)80-63(94)53(32-41-25-27-45(88)28-26-41)79-60(91)42-18-9-6-10-19-42/h5-14,16-23,25-28,36-39,50-56,58,75-76,87-88H,15,24,29-35H2,1-4H3,(H2,70,89)(H2,71,90)(H,77,93)(H,78,92)(H,79,91)(H,80,94)(H,81,95)(H,82,98)(H,84,96)(H,85,97)(H3,72,73,74)(H2,83,86,99)/t39-,50+,51+,52+,53-,54+,55-,56+,58+/m1/s1
PubChem CID118707495
ChEMBLCHEMBL3314227
IUPHARN/A
BindingDB50045510
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
EC500.44 nMPMID24918545ChEMBL
EC500.44 nMPMID24918545BindingDB
Ki0.027 nMPMID24918545BindingDB
Ki0.027 nMPMID24918545ChEMBL

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