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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

NameCHEMBL3422407
Molecular formulaC65H85N17O16
IUPAC name(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-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]butanediamide
Molecular weight1360.5
Hydrogen bond acceptor17
Hydrogen bond donor20
XlogP-1.9
SynonymsBDBM50082073
SCHEMBL15930214
Inchi KeyCDIVFGPLVNRLER-YDFDUYJKSA-N
Inchi IDInChI=1S/C65H85N17O16/c1-34(2)24-46(59(93)76-44(14-9-23-71-65(69)70)58(92)77-45(56(68)90)25-37-15-19-40(85)20-16-37)75-55(89)32-73-57(91)47(26-36-10-5-4-6-11-36)78-64(98)52(33-83)82-63(97)51(30-54(67)88)81-61(95)49(28-39-31-72-43-13-8-7-12-42(39)43)79-62(96)50(29-53(66)87)80-60(94)48(74-35(3)84)27-38-17-21-41(86)22-18-38/h4-8,10-13,15-22,31,34,44-52,72,83,85-86H,9,14,23-30,32-33H2,1-3H3,(H2,66,87)(H2,67,88)(H2,68,90)(H,73,91)(H,74,84)(H,75,89)(H,76,93)(H,77,92)(H,78,98)(H,79,96)(H,80,94)(H,81,95)(H,82,97)(H4,69,70,71)/t44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
PubChem CID90324505
ChEMBLCHEMBL3422407
IUPHARN/A
BindingDB50082073
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
EC500.07 nMPMID25811530BindingDB
EC500.07 nMPMID25811530ChEMBL

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