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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

NameCHEMBL1682640
Molecular formulaC32H33Cl4N3O2
IUPAC name2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
Molecular weight633.435
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP6.8
SynonymsBDBM50337438
rac-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-(2,4-dichlorobenzyl)-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
Inchi KeyBEGFCGPNILKSKQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C32H33Cl4N3O2/c1-21(40)37-31(23-6-4-3-5-7-23)12-14-39(15-13-31)20-25-18-32(25,24-9-11-27(34)29(36)16-24)30(41)38(2)19-22-8-10-26(33)17-28(22)35/h3-11,16-17,25H,12-15,18-20H2,1-2H3,(H,37,40)
PubChem CID53323699
ChEMBLCHEMBL1682640
IUPHARN/A
BindingDB50337438
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki16.0 nMPMID21292483BindingDB,ChEMBL

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