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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

NameCHEMBL2304129
Molecular formulaC81H113N17O18S
IUPAC namemethyl (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
Molecular weight1644.96
Hydrogen bond acceptor20
Hydrogen bond donor13
XlogP3.2
SynonymsN/A
Inchi KeyBPDYNWCBFWOORV-HZNGFKRSSA-N
Inchi IDInChI=1S/C81H113N17O18S/c1-51(2)45-61(71(104)92-60(39-44-117-5)78(111)114-4)88-68(101)48-96(3)75(108)63(47-53-25-12-7-13-26-53)94-72(105)62(46-52-23-10-6-11-24-52)93-70(103)56(35-37-66(82)99)89-69(102)57(36-38-67(83)100)90-73(106)64-33-21-42-97(64)76(109)58(31-18-19-40-87-80(112)115-49-54-27-14-8-15-28-54)91-74(107)65-34-22-43-98(65)77(110)59(32-20-41-86-79(84)85)95-81(113)116-50-55-29-16-9-17-30-55/h6-17,23-30,51,56-65H,18-22,31-50H2,1-5H3,(H2,82,99)(H2,83,100)(H,87,112)(H,88,101)(H,89,102)(H,90,106)(H,91,107)(H,92,104)(H,93,103)(H,94,105)(H,95,113)(H4,84,85,86)/t56-,57-,58-,59-,60+,61-,62+,63-,64-,65-/m0/s1
PubChem CID44271546
ChEMBLCHEMBL2304129
IUPHARN/A
BindingDB50016354
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Change in amplitude response-100.0 %PMID2433443ChEMBL
Change in amplitude response-70.0 %PMID2433443ChEMBL
Change in amplitude response-21.0 %PMID2433443ChEMBL
Change in amplitude response-20.0 %PMID2433443ChEMBL
Change in amplitude response0.0 %PMID2433443ChEMBL

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