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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

NameCHEMBL2304129
Molecular formulaC81H113N17O18S
IUPAC namemethyl (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
Molecular weight1644.96
Hydrogen bond acceptor20
Hydrogen bond donor13
XlogP3.2
SynonymsN/A
Inchi KeyBPDYNWCBFWOORV-HZNGFKRSSA-N
Inchi IDInChI=1S/C81H113N17O18S/c1-51(2)45-61(71(104)92-60(39-44-117-5)78(111)114-4)88-68(101)48-96(3)75(108)63(47-53-25-12-7-13-26-53)94-72(105)62(46-52-23-10-6-11-24-52)93-70(103)56(35-37-66(82)99)89-69(102)57(36-38-67(83)100)90-73(106)64-33-21-42-97(64)76(109)58(31-18-19-40-87-80(112)115-49-54-27-14-8-15-28-54)91-74(107)65-34-22-43-98(65)77(110)59(32-20-41-86-79(84)85)95-81(113)116-50-55-29-16-9-17-30-55/h6-17,23-30,51,56-65H,18-22,31-50H2,1-5H3,(H2,82,99)(H2,83,100)(H,87,112)(H,88,101)(H,89,102)(H,90,106)(H,91,107)(H,92,104)(H,93,103)(H,94,105)(H,95,113)(H4,84,85,86)/t56-,57-,58-,59-,60+,61-,62+,63-,64-,65-/m0/s1
PubChem CID44271546
ChEMBLCHEMBL2304129
IUPHARN/A
BindingDB50016354
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
Activity11.2 dose ratioPMID2433443ChEMBL
Activity24.0 dose ratioPMID2433443ChEMBL
Activity25.3 dose ratioPMID2433443ChEMBL
Activity67.4 dose ratioPMID2433443ChEMBL

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