Brief Information of the Compound and Protein
Compound Name
 Compound Info 
[(1R,2R,3S,4R,5S,6R)-4-[2-[2-[(1R,2S,3R,4R,5S,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl]oxyethylcarbamoylamino]ethoxy]-2,5-dihydroxy-3,6-diphosphonooxycyclohexyl]oxy-trihydroxyphosphanium
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Canonical SMILES
O[C@H]1[C@@H](OCCNC(=O)NCCO[C@@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)O)[C@@H]1OP(O)(O)=O
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Compound Formula C17H40N2O31P6
Compound Structure
Protein Name
 Protein Info 
Inositol 1,4,5-trisphosphate receptor type 1
Protein Classification
Ion channel
>
Ligand-gated ion channel
>
IP3 receptor
Uniprot ID
P29994
Gene Name
ITPR1
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000302 DT40
 Cell Line Info 
Gallus gallus (Chicken)  13
1
EC50 = 2.7 nM
   TI
   LI
   LO
   TS
2
EC50 = 7.7 nM
   TI
   LI
   LO
   TS
3
EC50 = 11.5 nM
   TI
   LI
   LO
   TS
4
EC50 = 15.8 nM
   TI
   LI
   LO
   TS
5
EC50 = 19.5 nM
   TI
   LI
   LO
   TS
6
Kd = 0.18 nM
   TI
   LI
   LO
   TS
7
Kd = 0.27 nM
   TI
   LI
   LO
   TS
8
Kd = 0.32 nM
   TI
   LI
   LO
   TS
9
Kd = 0.4 nM
   TI
   LI
   LO
   TS
10
Kd = 0.41 nM
   TI
   LI
   LO
   TS
11
Kd = 0.45 nM
   TI
   LI
   LO
   TS
12
Kd = 0.68 nM
   TI
   LI
   LO
   TS
13
Kd = 0.78 nM
   TI
   LI
   LO
   TS