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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

NameCHEMBL1084165
Molecular formulaC29H30ClF6N3O3
IUPAC name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]pyridin-3-yl]-N,2-dimethylpropanamide
Molecular weight618.017
Hydrogen bond acceptor11
Hydrogen bond donor2
XlogP6.2
SynonymsSCHEMBL1872816
BDBM50318916
2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorophenyl)-6-((2-hydroxyethyl)(3-hydroxypropyl)amino)pyridin-3-yl)-N,2-dimethylpropanamide
Inchi KeyAEGNZBVDAJJKQJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C29H30ClF6N3O3/c1-27(2,18-13-19(28(31,32)33)15-20(14-18)29(34,35)36)26(42)38(3)24-17-37-25(39(10-12-41)9-6-11-40)16-22(24)21-7-4-5-8-23(21)30/h4-5,7-8,13-17,40-41H,6,9-12H2,1-3H3
PubChem CID46889667
ChEMBLCHEMBL1084165
IUPHARN/A
BindingDB50318916
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
Ki1.38 nMPMID20430616BindingDB,ChEMBL

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