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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

NameCHEMBL2079568
Molecular formulaC80H112N16O17S2
IUPAC namemethyl (2R)-2-[[(2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-1-[(2S)-2-[[(2R)-1-[(2S)-5-carbamimidamido-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]amino]ethylsulfanyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
Molecular weight1633.99
Hydrogen bond acceptor20
Hydrogen bond donor14
XlogP4.7
SynonymsBDBM50405461
Inchi KeyAZDORURTTKCMBP-PXMZMECKSA-N
Inchi IDInChI=1S/C80H112N16O17S2/c1-51(2)46-65(74(105)91-60(38-44-114-4)77(108)111-3)115-45-41-85-68(99)61(47-52-22-9-5-10-23-52)92-71(102)62(48-53-24-11-6-12-25-53)93-70(101)56(34-36-66(81)97)88-69(100)57(35-37-67(82)98)89-72(103)63-32-20-42-95(63)75(106)58(30-17-18-39-87-79(109)112-49-54-26-13-7-14-27-54)90-73(104)64-33-21-43-96(64)76(107)59(31-19-40-86-78(83)84)94-80(110)113-50-55-28-15-8-16-29-55/h5-16,22-29,51,56-65H,17-21,30-50H2,1-4H3,(H2,81,97)(H2,82,98)(H,85,99)(H,87,109)(H,88,100)(H,89,103)(H,90,104)(H,91,105)(H,92,102)(H,93,101)(H,94,110)(H4,83,84,86)/t56-,57-,58-,59-,60+,61+,62-,63+,64+,65+/m0/s1
PubChem CID91928484
ChEMBLCHEMBL2304029
IUPHARN/A
BindingDB50405461
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-83.0 %PMID2433443ChEMBL
Change in amplitude response-72.0 %PMID2433443ChEMBL
Change in amplitude response-48.0 %PMID2433443ChEMBL
Change in amplitude response-23.0 %PMID2433443ChEMBL
Change in amplitude response-13.0 %PMID2433443ChEMBL
Change in amplitude response-2.0 %PMID2433443ChEMBL
Change in amplitude response2.0 %PMID2433443ChEMBL
Change in amplitude response7.0 %PMID2433443ChEMBL
Change in amplitude response10.0 %PMID2433443ChEMBL

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