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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

NameCHEMBL2304032
Molecular formulaC80H112N16O17S2
IUPAC namemethyl (2R)-2-[[(2S)-2-[2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-1-[(2S)-2-[[(2R)-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]amino]ethylsulfanyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
Molecular weight1633.99
Hydrogen bond acceptor20
Hydrogen bond donor13
XlogP4.3
SynonymsN/A
Inchi KeyAZDORURTTKCMBP-NUZVAGGGSA-N
Inchi IDInChI=1S/C80H112N16O17S2/c1-51(2)46-65(74(105)91-60(38-44-114-4)77(108)111-3)115-45-41-85-68(99)61(47-52-22-9-5-10-23-52)92-71(102)62(48-53-24-11-6-12-25-53)93-70(101)56(34-36-66(81)97)88-69(100)57(35-37-67(82)98)89-72(103)63-32-20-42-95(63)75(106)58(30-17-18-39-87-79(109)112-49-54-26-13-7-14-27-54)90-73(104)64-33-21-43-96(64)76(107)59(31-19-40-86-78(83)84)94-80(110)113-50-55-28-15-8-16-29-55/h5-16,22-29,51,56-65H,17-21,30-50H2,1-4H3,(H2,81,97)(H2,82,98)(H,85,99)(H,87,109)(H,88,100)(H,89,103)(H,90,104)(H,91,105)(H,92,102)(H,93,101)(H,94,110)(H4,83,84,86)/t56-,57-,58-,59-,60+,61+,62-,63+,64+,65-/m0/s1
PubChem CID70688944
ChEMBLCHEMBL2304032
IUPHARN/A
BindingDB50405460
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
Activity4.5 dose ratioPMID2433443ChEMBL
Activity15.2 dose ratioPMID2433443ChEMBL
Activity21.6 dose ratioPMID2433443ChEMBL
Activity49.3 dose ratioPMID2433443ChEMBL

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