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GPCR

NameNeuromedin-K receptor
SpeciesHomo sapiens (Human)
GeneTACR3
SynonymSP-N receptor
Tac3r
Nmkr
NKR
NK3 receptor
[ Show all ]
DiseaseSchizophrenia
Schizophrenia; Schizoaffective disorders
Psychotic disorders
Psychiatric disorder
Irritable bowel syndrome
[ Show all ]
Length465
Amino acid sequenceMATLPAAETWIDGGGGVGADAVNLTASLAAGAATGAVETGWLQLLDQAGNLSSSPSALGLPVASPAPSQPWANLTNQFVQPSWRIALWSLAYGVVVAVAVLGNLIVIWIILAHKRMRTVTNYFLVNLAFSDASMAAFNTLVNFIYALHSEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATKIVIGSIWILAFLLAFPQCLYSKTKVMPGRTLCFVQWPEGPKQHFTYHIIVIILVYCFPLLIMGITYTIVGITLWGGEIPGDTCDKYHEQLKAKRKVVKMMIIVVMTFAICWLPYHIYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIKVSSYDELELKTTRFHPNRQSSMYTVTRMESMTVVFDPNDADTTRSSRKKRATPRDPSFNGCSRRNSKSASATSSFISSPYTSVDEYS
UniProtP29371
Protein Data BankN/A
GPCR-HGmod modelP29371
3D structure modelThis predicted structure model is from GPCR-EXP P29371.
BioLiPN/A
Therapeutic Target DatabaseT29683
ChEMBLCHEMBL4429
IUPHAR362
DrugBankBE0002371

Ligand

NameSenktide
Molecular formulaC40H55N7O11S
IUPAC name(3S)-4-[[(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]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
Molecular weight841.978
Hydrogen bond acceptor12
Hydrogen bond donor8
XlogP1.1
SynonymsAC1L33FH
D05ZWG
RT-015687
ZINC95615286
(S)-N-((S)-1-{[(S)-1-({[(S)-1-((S)-1-Carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-phenyl-ethyl]-methyl-carbamoyl}-2-phenyl-ethyl)-3-(3-carboxy-propionylamino)-succinamic acid
[ Show all ]
Inchi KeyHMHYXLVEFVGOPM-QKUYTOGTSA-N
Inchi IDInChI=1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1
PubChem CID108147
ChEMBLCHEMBL106124
IUPHAR2127
BindingDB50052524
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
EC500.0034 nMMedChemComm, (2015) 6:3:469ChEMBL
EC503.0 nMPMID16950617BindingDB,ChEMBL
EC507.0 nMPMID9871763BindingDB,ChEMBL
EC5011.0 nMPMID25247671BindingDB,ChEMBL
IC501.0 nMPMID9871763BindingDB,ChEMBL
IC5012.0 nMPMID8648606BindingDB
IC5021.0 nM, Bioorg. Med. Chem. Lett., (1994) 4:14:1679, Bioorg. Med. Chem. Lett., (1995) 5:16:1773BindingDB,ChEMBL
IC5022.0 nMPMID8648606ChEMBL
IC5029.0 nMMedChemComm, (2015) 6:3:469ChEMBL
IC5056.0 nMPMID25247671BindingDB,ChEMBL
Ki2.51188 - 79.4328 nMPMID8702757, PMID9190866, PMID11226387IUPHAR
Ki3.162 nMPMID25738882ChEMBL
Ki3.2 nMPMID25738882BindingDB

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