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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

NameCHEMBL2304101
Molecular formulaC83H111N19O18S
IUPAC name(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-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Molecular weight1694.98
Hydrogen bond acceptor20
Hydrogen bond donor17
XlogP2.9
SynonymsN/A
Inchi KeyCKYYAFYCTIUNPN-IGKVFVFCSA-N
Inchi IDInChI=1S/C83H111N19O18S/c1-49(2)41-63(74(109)97-62(80(115)116)35-40-121-3)93-70(105)46-92-71(106)64(42-52-44-90-56-25-12-10-23-54(52)56)98-75(110)65(43-53-45-91-57-26-13-11-24-55(53)57)99-73(108)58(31-33-68(84)103)94-72(107)59(32-34-69(85)104)95-76(111)66-29-17-38-101(66)78(113)60(27-14-15-36-89-82(117)119-47-50-19-6-4-7-20-50)96-77(112)67-30-18-39-102(67)79(114)61(28-16-37-88-81(86)87)100-83(118)120-48-51-21-8-5-9-22-51/h4-13,19-26,44-45,49,58-67,90-91H,14-18,27-43,46-48H2,1-3H3,(H2,84,103)(H2,85,104)(H,89,117)(H,92,106)(H,93,105)(H,94,107)(H,95,111)(H,96,112)(H,97,109)(H,98,110)(H,99,108)(H,100,118)(H,115,116)(H4,86,87,88)/t58-,59-,60-,61-,62+,63-,64-,65+,66-,67-/m0/s1
PubChem CID44271136
ChEMBLCHEMBL2304101
IUPHARN/A
BindingDBN/A
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
Activity1.1 dose ratioPMID2433442ChEMBL
Activity1.8 dose ratioPMID2433442ChEMBL
Activity14.6 dose ratioPMID2433442ChEMBL
Activity18.0 dose ratioPMID2433442ChEMBL
SP0.0 %PMID2433442ChEMBL

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