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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

NameCHEMBL441454
Molecular formulaC45H66N12O7S
IUPAC name(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Molecular weight919.16
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP1.1
SynonymsN/A
Inchi KeyBPONPQQLSFAFIZ-BCZYHERGSA-N
Inchi IDInChI=1S/C45H66N12O7S/c1-26(2)22-34(41(61)53-33(38(47)58)18-21-65-4)55-43(63)37-17-11-20-57(37)44(64)36(23-28-12-6-5-7-13-28)56-42(62)35(24-29-25-51-32-16-9-8-14-30(29)32)54-39(59)27(3)52-40(60)31(46)15-10-19-50-45(48)49/h5-9,12-14,16,25-27,31,33-37,51H,10-11,15,17-24,46H2,1-4H3,(H2,47,58)(H,52,60)(H,53,61)(H,54,59)(H,55,63)(H,56,62)(H4,48,49,50)/t27-,31-,33+,34-,35+,36-,37+/m0/s1
PubChem CID44321017
ChEMBLCHEMBL441454
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
pKB>4.6 -PMID1321907ChEMBL

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