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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

NameCHEMBL2370513
Molecular formulaC42H54N8O9
IUPAC name(3R,15S,21S)-9-[hydroxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Molecular weight814.941
Hydrogen bond acceptor9
Hydrogen bond donor8
XlogP2.9
SynonymsBDBM50030096
(R)-11-{Hydroxy-[4-methoxy-3-(3-methyl-but-2-enyl)-phenyl]-methyl}-5-(1H-indol-3-ylmethyl)-17-isopropyl-hexadecahydro-3a,6,9,12,15,18,21-heptaaza-cyclopentacyclohenicosene-4,7,10,13,16,19,22-heptaone
Inchi KeyAKYTXQMNKDSGBV-MTLCXYRFSA-N
Inchi IDInChI=1S/C42H54N8O9/c1-23(2)12-13-25-17-26(14-15-32(25)59-5)38(54)37-41(57)46-20-33(51)47-30(18-27-19-43-29-10-7-6-9-28(27)29)42(58)50-16-8-11-31(50)39(55)44-21-34(52)48-36(24(3)4)40(56)45-22-35(53)49-37/h6-7,9-10,12,14-15,17,19,24,30-31,36-38,43,54H,8,11,13,16,18,20-22H2,1-5H3,(H,44,55)(H,45,56)(H,46,57)(H,47,51)(H,48,52)(H,49,53)/t30-,31+,36+,37?,38?/m1/s1
PubChem CID73354570
ChEMBLCHEMBL2370513
IUPHARN/A
BindingDB50030096
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
Ki120.0 nMPMID7508512BindingDB,ChEMBL

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