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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

NameCHEMBL387937
Molecular formulaC33H35F6N5O3
IUPAC name(8R)-2-(4-acetyl-3,5-dimethylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
Molecular weight663.665
Hydrogen bond acceptor12
Hydrogen bond donor0
XlogP6.4
SynonymsN/A
Inchi KeyCEEAZXFOEGOZAL-KMFTYDHNSA-N
Inchi IDInChI=1S/C33H35F6N5O3/c1-18-13-42(16-23-10-24(32(34,35)36)12-25(11-23)33(37,38)39)30(46)27-28(26-9-7-6-8-19(26)2)40-31(41-29(27)47-17-18)43-14-20(3)44(22(5)45)21(4)15-43/h6-12,18,20-21H,13-17H2,1-5H3/t18-,20?,21?/m1/s1
PubChem CID44424131
ChEMBLCHEMBL387937
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Kb52.9 nMPMID17540575ChEMBL

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