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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

NameCHEMBL2347505
Molecular formulaC55H85N13O17S
IUPAC name(3S)-3-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1232.42
Hydrogen bond acceptor19
Hydrogen bond donor15
XlogP-4.5
SynonymsBDBM50432251
Inchi KeyBNUSSKKHHZBLPZ-VHYRLEJSSA-N
Inchi IDInChI=1S/C55H85N13O17S/c1-6-30(4)45(54(84)58-27-42(71)60-35(23-29(2)3)48(78)61-32(46(57)76)19-22-86-5)67-51(81)36(24-31-13-8-7-9-14-31)63-49(79)38(26-44(74)75)65-50(80)37(25-43(72)73)64-47(77)33(15-10-11-20-56)62-52(82)39(28-69)66-53(83)40-16-12-21-68(40)55(85)34-17-18-41(70)59-34/h7-9,13-14,29-30,32-40,45,69H,6,10-12,15-28,56H2,1-5H3,(H2,57,76)(H,58,84)(H,59,70)(H,60,71)(H,61,78)(H,62,82)(H,63,79)(H,64,77)(H,65,80)(H,66,83)(H,67,81)(H,72,73)(H,74,75)/t30-,32-,33-,34-,35-,36-,37-,38-,39-,40-,45-/m0/s1
PubChem CID71584356
ChEMBLCHEMBL2347505
IUPHARN/A
BindingDB50432251
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
EC500.0054 nMPMID23473945ChEMBL
EC500.0054 nMPMID23473945BindingDB
IC5035.0 nMPMID23473945BindingDB,ChEMBL

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