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GPCR

NameSubstance-P receptor
SpeciesCavia porcellus (Guinea pig)
GeneTACR1
SynonymNK-1 receptor
NK-1R
SPR
Tachykinin receptor 1
DiseaseN/A for non-human GPCRs
Length407
Amino acid sequenceMDNVLPVDSDLFPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPGRVVCMIEWPSHPDKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAADYEGLEMKSTRYFQTQGSVYKVSRLETTISTVVGAHEEDPEEGPKATPSSLDLTSNGSSRSNSKTVTESSSFYSNMLS
UniProtP30547
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3942
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL163510
Molecular formulaC28H32N6O5S3
IUPAC name(2S)-N-benzhydryl-1-[[4-(2-methylsulfanylethylsulfamoyl)-2-nitroanilino]carbamothioyl]pyrrolidine-2-carboxamide
Molecular weight628.781
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP5.1
Synonyms(2S)-N-Benzhydryl-1-[2-[2-nitro-4-[2-(methylthio)ethylsulfamoyl]phenyl]hydrazinocarbonothioyl]pyrrolidine-2-carboxamide
Inchi KeyWLCOKZLFXYCUEZ-DEOSSOPVSA-N
Inchi IDInChI=1S/C28H32N6O5S3/c1-41-18-16-29-42(38,39)22-14-15-23(25(19-22)34(36)37)31-32-28(40)33-17-8-13-24(33)27(35)30-26(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-15,19,24,26,29,31H,8,13,16-18H2,1H3,(H,30,35)(H,32,40)/t24-/m0/s1
PubChem CID44375315
ChEMBLCHEMBL163510
IUPHARN/A
BindingDBN/A
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
IC50980.0 nMPMID11266174ChEMBL

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