General Information of the Compound
Compound ID
CP0652101
Compound Name
Reactive Blue-2
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Synonyms
CHEMBL223344
Cibacron Blue 3GA Agarose
Cibacron Blue 3GA Agarose, Type 100, saline suspension
Cibacron Blue 3GA Agarose, Type 1000, saline suspension
Cibacron Blue 3GA Agarose, Type 300, saline suspension
Cibacron Blue 3GA Agarose, Type 3000, saline suspension
Cibacron Blue 3GA Agarose, Type 3000-CL, saline suspension
Cibacron Blue 3GA Agarose, Type 3000-L, lyophilized powder
Cibacron Blue 3GA Agarose, saline suspension
Cibacron Blue 3GA Agarose, saline suspension, Fast flow
RB 2
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Structure
Formula
C29H17ClN7Na3O11S3
Molecular Weight
840.117
Canonical SMILES
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
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InChI
InChI=1S/C29H20ClN7O11S3.3Na/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39;;;/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37);;;/q;3*+1/p-3
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InChIKey
VZPXDCIISFTYOM-UHFFFAOYSA-K
Physicochemical Property
logP
-6.1623
Rotatable Bonds
9
Heavy Atom Count
54
Polar Areas
306.52
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
18
Complexity
54

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9875920
SID: 14840820
ChEMBL ID
CHEMBL223344
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04712, 5'-nucleotidase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 3070 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT04714, P2Y purinoceptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1
 Cell Line Info 
Homo sapiens (Human)  8
1
IC50 = 1000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 1050 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 1570 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 1620 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
IC50 = 1850 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
6
IC50 = 9300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
7
IC50 = 18600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
8
IC50 > 100000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06508, P2Y purinoceptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000047 108CC15
 Cell Line Info 
Mus musculus (Mouse)--NCBI_TaxID=10116;  1
1
IC50 = 5000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT05219, P2Y purinoceptor 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 1140 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 9790 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02796, P2Y purinoceptor 6
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 4340 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( RB 2 )
Drug Name RB 2
Target(s)
P2Y purinoceptor 2 (P2RY2)
 Target Info 
Inhibitor
P2Y purinoceptor 6 (P2RY6)
 Target Info 
Inhibitor
Ecto-5'-nucleotidase (CD73)
 Target Info 
Inhibitor