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GPCR

NameSubstance-P receptor
SpeciesHomo sapiens (Human)
GeneTACR1
SynonymNK-1 receptor
Tachykinin receptor 1
TAC1R
SPR
Substance P receptor
[ Show all ]
DiseaseCough
Depression
Depression; Anxiety
Diabetes
Eczema
[ Show all ]
Length407
Amino acid sequenceMDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS
UniProtP25103
Protein Data Bank2ksa, 6e59, 6hlo, 2ks9, 6hlp, 6hll, 2ksb
GPCR-HGmod modelP25103
3D structure modelThis structure is from PDB ID 2ksa.
BioLiPBL0101802, BL0437915, BL0437914, BL0437913, BL0434896, BL0101803, BL0101801
Therapeutic Target DatabaseT47094
ChEMBLCHEMBL249
IUPHAR360
DrugBankBE0000384

Ligand

NameCHEMBL42800
Molecular formulaC23H23F6N3O2
IUPAC name2-amino-N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
Molecular weight487.446
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP4.1
SynonymsBDBM50287404
SCHEMBL7619807
2-Amino-N-[(2R,4S)-2-benzyl-1-(3,5-bis-trifluoromethyl-benzoyl)-piperidin-4-yl]-acetamide
Inchi KeyAHAWVKZRZJNCMC-RBUKOAKNSA-N
Inchi IDInChI=1S/C23H23F6N3O2/c24-22(25,26)16-9-15(10-17(11-16)23(27,28)29)21(34)32-7-6-18(31-20(33)13-30)12-19(32)8-14-4-2-1-3-5-14/h1-5,9-11,18-19H,6-8,12-13,30H2,(H,31,33)/t18-,19+/m0/s1
PubChem CID18391053
ChEMBLCHEMBL42800
IUPHARN/A
BindingDB50287404
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC5062.0 nM, Bioorg. Med. Chem. Lett., (1996) 6:14:1623BindingDB,ChEMBL

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