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GPCR

NameNeuromedin-K receptor
SpeciesCavia porcellus (Guinea pig)
GeneTACR3
SynonymNeurokinin B receptor
NK-3 receptor
NK-3R
NKR
Tachykinin receptor 3
DiseaseN/A for non-human GPCRs
Length440
Amino acid sequenceMASPAGNLSAWPGWGWPPPAALRNLTSSPAPTASPSPAPSWTPSPRPGPAHPFLQPPWAVALWSLAYGAVVAVAVLGNLVVIWIVLAHKRMRTVTNSFLVNLAFADAAMAALNALVNFIYALHGEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATRIVIGSIWILAFLLAFPQCLYSKIKVMPGRTLCYVQWPEGSRQHFTYHMIVIVLVYCFPLLIMGITYTIVGITLWGGEIPGDTCDKYQEQLKAKRKVVKMMIIVVVTFAICWLPYHIYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIHVSSYDELELKATRLHPMRQSSLYTVTRMESMSVVFDSNDGDSARSSHQKRGTTRDVGSNVCSRRNSKSTSTTASFVSSSHMSVEEGS
UniProtP30098
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3799
IUPHARN/A
DrugBankN/A

Ligand

NamePYR-GLN-PHE-PHE-GLY-LEU-MET-NH2
Molecular formulaC41H57N9O9S
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide
Molecular weight852.021
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP0.6
SynonymsC-54177
(S)-2-[(5-Oxo-pyrrolidine-2-carbonyl)-amino]-pentanedioic acid 5-amide 1-({(S)-1-[(S)-1-({[(S)-1-((S)-1-carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-amide)
FT-0773520
56104-22-4
(S)-N1-((5S,8S,14S,17S)-14-benzyl-5-carbamoyl-8-isobutyl-7,10,13,16-tetraoxo-18-phenyl-2-thia-6,9,12,15-tetraazaoctadecan-17-yl)-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanediamide
[ Show all ]
Inchi KeyXDUVKSVLDVUFCJ-JNRWAQIZSA-N
Inchi IDInChI=1S/C41H57N9O9S/c1-24(2)20-30(40(58)47-27(36(43)54)18-19-60-3)46-35(53)23-44-37(55)31(21-25-10-6-4-7-11-25)49-41(59)32(22-26-12-8-5-9-13-26)50-39(57)29(14-16-33(42)51)48-38(56)28-15-17-34(52)45-28/h4-13,24,27-32H,14-23H2,1-3H3,(H2,42,51)(H2,43,54)(H,44,55)(H,45,52)(H,46,53)(H,47,58)(H,48,56)(H,49,59)(H,50,57)/t27-,28-,29-,30-,31-,32-/m0/s1
PubChem CID12850940
ChEMBLCHEMBL2369763
IUPHARN/A
BindingDB50283254
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Inhibition921.0 %Bioorg. Med. Chem. Lett., (1994) 4:19:2263ChEMBL

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