Brief Information of the Compound and Protein
Compound Name
 Compound Info 
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
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 PubChem ID
CID: 70690748
Canonical SMILES
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
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Compound Formula C93H141N31O20
Compound Structure
Protein Name
 Protein Info 
C3a anaphylatoxin chemotactic receptor
Protein Classification
Membrane receptor
>
Family A G protein-coupled receptor
>
Peptide receptor (family A GPCR)
>
Anaphylatoxin receptor family
>
Anaphylatoxin receptor
Uniprot ID
Q16581
Gene Name
C3AR1
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000278 RBL-2H3
 Cell Line Info 
Rattus norvegicus (Rat)  2
1
EC50 = 35.48 nM
   TI
   LI
   LO
   TS
2
IC50 = 26.3 nM
   TI
   LI
   LO
   TS
CL000100 U-937
 Cell Line Info 
Homo sapiens (Human)  2
1
EC50 = 660.69 nM
   TI
   LI
   LO
   TS
2
IC50 = 1122.02 nM
   TI
   LI
   LO
   TS