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GPCR

NameSubstance-P receptor
SpeciesHomo sapiens (Human)
GeneTACR1
SynonymNK-1R
TAC1R
Substance P receptor
Tachykinin receptor 1
NK-1 receptor
[ Show all ]
DiseaseNausea; Vomiting
Overactive bladder disorder
Pain
Respiratory tract inflammation
Schizophrenia
[ Show all ]
Length407
Amino acid sequenceMDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS
UniProtP25103
Protein Data Bank6e59, 6hlo, 2ks9, 6hll, 2ksb, 2ksa, 6hlp
GPCR-HGmod modelP25103
3D structure modelThis structure is from PDB ID 6e59.
BioLiPBL0434896, BL0437913, BL0101801, BL0101803, BL0101802, BL0437915, BL0437914
Therapeutic Target DatabaseT47094
ChEMBLCHEMBL249
IUPHAR360
DrugBankBE0000384

Ligand

NameFezolinetant
Molecular formulaC16H15FN6OS
IUPAC name(4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
Molecular weight358.395
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP1.6
Synonyms1629229-37-3
83VNE45KXX
BDBM50112244
CHEMBL3608680
CS-7952
[ Show all ]
Inchi KeyPPSNFPASKFYPMN-SECBINFHSA-N
Inchi IDInChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1
PubChem CID117604931
ChEMBLCHEMBL3608680
IUPHARN/A
BindingDB50112244
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Ki<30000.0 nMN/ABindingDB

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