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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

NameSCHEMBL1985493
Molecular formulaC31H31ClF4N4O3
IUPAC name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
Molecular weight619.058
Hydrogen bond acceptor9
Hydrogen bond donor0
XlogP6.3
SynonymsCHEMBL3943287
US9346786, 20
BJVAYKXKZLTDMD-RRPNLBNLSA-N
rac-[(3S,4R)-4-(4-Chloro-phenyl)-1-(5'-trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carbonyl)-pyrrolidin-3-yl]-ethyl-carbamic acid 4-fluoro-phenyl ester
BDBM233216
Inchi KeyBJVAYKXKZLTDMD-RRPNLBNLSA-N
Inchi IDInChI=1S/C31H31ClF4N4O3/c1-2-40(30(42)43-25-10-8-24(33)9-11-25)27-19-39(18-26(27)20-3-6-23(32)7-4-20)29(41)21-13-15-38(16-14-21)28-12-5-22(17-37-28)31(34,35)36/h3-12,17,21,26-27H,2,13-16,18-19H2,1H3/t26-,27+/m0/s1
PubChem CID53245783
ChEMBLCHEMBL3943287
IUPHARN/A
BindingDB233216
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
Ki3.0 nM, NoneBindingDB,ChEMBL
Ki88.0 nMNoneChEMBL

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