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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

NameCHEMBL2347501
Molecular formulaC50H71N11O17S
IUPAC name(3S)-3-amino-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(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-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1130.24
Hydrogen bond acceptor19
Hydrogen bond donor14
XlogP-4.6
SynonymsBDBM50432256
Inchi KeyBMWCNSDARGSMLP-BTUKXRJVSA-N
Inchi IDInChI=1S/C50H71N11O17S/c1-26(2)18-32(45(73)57-31(43(52)71)16-17-79-5)55-37(63)24-53-48(76)36(20-29-14-10-7-11-15-29)61(4)50(78)35(19-28-12-8-6-9-13-28)59-47(75)34(23-41(69)70)58-46(74)33(22-40(67)68)56-38(64)25-54-49(77)42(27(3)62)60-44(72)30(51)21-39(65)66/h6-15,26-27,30-36,42,62H,16-25,51H2,1-5H3,(H2,52,71)(H,53,76)(H,54,77)(H,55,63)(H,56,64)(H,57,73)(H,58,74)(H,59,75)(H,60,72)(H,65,66)(H,67,68)(H,69,70)/t27-,30+,31+,32+,33+,34+,35+,36+,42+/m1/s1
PubChem CID71582890
ChEMBLCHEMBL2347501
IUPHARN/A
BindingDB50432256
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
EC500.11 nMPMID23473945ChEMBL
EC500.11 nMPMID23473945BindingDB
IC5081.0 nMPMID23473945BindingDB,ChEMBL

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