Brief Information of the Compound and Protein
Compound Name
 Compound Info 
(4S,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-37-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-34-(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-19-[(4-fluorophenyl)methyl]-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
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 PubChem ID
CID: 71450855
Canonical SMILES
C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O
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Compound Formula C79H100FN17O19S2
Compound Structure
Protein Name
 Protein Info 
Substance-P receptor
Protein Classification
Membrane receptor
>
Family A G protein-coupled receptor
>
Peptide receptor (family A GPCR)
>
Short peptide receptor (family A GPCR)
>
Neurokinin receptor
Uniprot ID
P25103
Gene Name
TACR1
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
IC50 = 220 nM
   TI
   LI
   LO
   TS
2
IC50 = 240 nM
   TI
   LI
   LO
   TS
CL000880 COS
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  2
1
IC50 = 950 nM
   TI
   LI
   LO
   TS
2
IC50 = 6100 nM
   TI
   LI
   LO
   TS