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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

NameCHEMBL2304107
Molecular formulaC83H118N18O17S
IUPAC namebenzyl N-[(5S)-6-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-(butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate
Molecular weight1672.03
Hydrogen bond acceptor19
Hydrogen bond donor15
XlogP3.6
SynonymsN/A
Inchi KeyATIRESUDLDLQOR-KJJQCGMTSA-N
Inchi IDInChI=1S/C83H118N18O17S/c1-5-6-41-88-71(105)60(40-46-119-4)94-75(109)63(47-53(2)3)92-70(104)50-91-72(106)64(48-54-24-11-7-12-25-54)97-76(110)65(49-55-26-13-8-14-27-55)98-74(108)58(36-38-68(84)102)93-73(107)59(37-39-69(85)103)95-77(111)66-34-22-44-100(66)79(113)61(32-19-20-42-90-82(115)117-51-56-28-15-9-16-29-56)96-78(112)67-35-23-45-101(67)80(114)62(33-21-43-89-81(86)87)99-83(116)118-52-57-30-17-10-18-31-57/h7-18,24-31,53,58-67H,5-6,19-23,32-52H2,1-4H3,(H2,84,102)(H2,85,103)(H,88,105)(H,90,115)(H,91,106)(H,92,104)(H,93,107)(H,94,109)(H,95,111)(H,96,112)(H,97,110)(H,98,108)(H,99,116)(H4,86,87,89)/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1
PubChem CID44271169
ChEMBLCHEMBL2304107
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
SP1.1 %PMID2433442ChEMBL

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