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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

NameCHEMBL2304098
Molecular formulaC76H106N20O14S
IUPAC name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]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]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Molecular weight1555.87
Hydrogen bond acceptor18
Hydrogen bond donor18
XlogP-1.6
SynonymsN/A
Inchi KeyCQZSPIVYPKCTNT-SVMUELRZSA-N
Inchi IDInChI=1S/C76H106N20O14S/c1-42(2)35-57(67(101)90-56(75(109)110)29-34-111-3)91-68(102)59(37-44-40-85-51-20-8-5-16-47(44)51)93-70(104)60(38-45-41-86-52-21-9-6-17-48(45)52)94-69(103)58(36-43-39-84-50-19-7-4-15-46(43)50)92-66(100)53(25-27-63(79)97)87-65(99)54(26-28-64(80)98)88-71(105)62-24-14-33-96(62)74(108)55(22-10-11-30-77)89-72(106)61-23-13-32-95(61)73(107)49(78)18-12-31-83-76(81)82/h4-9,15-17,19-21,39-42,49,53-62,84-86H,10-14,18,22-38,77-78H2,1-3H3,(H2,79,97)(H2,80,98)(H,87,99)(H,88,105)(H,89,106)(H,90,101)(H,91,102)(H,92,100)(H,93,104)(H,94,103)(H,109,110)(H4,81,82,83)/t49-,53-,54-,55-,56+,57-,58+,59+,60-,61-,62-/m0/s1
PubChem CID44271120
ChEMBLCHEMBL2304098
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
Activity2.0 dose ratioPMID2433442ChEMBL
Activity3.1 dose ratioPMID2433442ChEMBL
Activity10.3 dose ratioPMID2433442ChEMBL
Activity16.1 dose ratioPMID2433442ChEMBL
SP0.0 %PMID2433442ChEMBL

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